Human curated protein

P10721

Mast/stem cell growth factor receptor Kit

Gene: KIT Organism: Homo sapiens Reviewed UniProt

All human targets

Length 976 aa

Mass 109,865 Da

Annotation score 5/5

Entry version 265

Ligand records 383

3D structures 3 sources

Overview

Subunit structure

Monomer in the absence of bound KITLG/SCF. Homodimer in the presence of bound KITLG/SCF, forming a heterotetramer with two KITLG/SCF molecules. Interacts (via phosphorylated tyrosine residues) with the adapter proteins GRB2 and GRB7 (via SH2 domain), and SH2B2/APS. Interacts (via C-terminus) with MPDZ (via the tenth PDZ domain). Interacts (via phosphorylated tyrosine residues) with PIK3R1 and PIK3 catalytic subunit. Interacts (via phosphorylated tyrosine) with CRK (isoform Crk-II), FYN, SHC1 and MATK/CHK (via SH2 domain). Interacts with LYN and FES/FPS. Interacts (via phosphorylated tyrosine residues) with the protein phosphatases PTPN6/SHP-1 (via SH2 domain), PTPN11/SHP-2 (via SH2 domain) and PTPRU. Interacts with PLCG1. Interacts with DOK1 and TEC. Interacts (KITLG/SCF-bound) with IL1RL1. Interacts with IL1RAP (independent of stimulation with KITLG/SCF). A mast cell-specific KITLG/SCF-induced interleukin-33 signaling complex contains IL1RL1, IL1RAP, KIT and MYD88

Publications

Identifiers

Gene: KIT
UniProt: P10721
Organism: Homo sapiens (taxon 9606)

Eukaryota › Metazoa › Chordata › Craniata › Vertebrata › Euteleostomi › Mammalia › Eutheria › Euarchontoglires › Primates › Haplorrhini › Catarrhini › Hominidae › Homo

Subcellular location

Cell membrane Cytoplasm

Keywords

3D-structure Alternative splicing ATP-binding Cell membrane Cytoplasm Direct protein sequencing Disease variant Disulfide bond Glycoprotein Immunoglobulin domain Kinase Magnesium Membrane Metal-binding Nucleotide-binding Phosphoprotein Proteomics identification Proto-oncogene Receptor Reference proteome Repeat Signal Transferase Transmembrane Transmembrane helix Tyrosine-protein kinase Ubl conjugation

Function

Molecular function, catalytic activity, and Gene Ontology annotations.

1 EC 6 GO

Tyrosine-protein kinase that acts as a cell-surface receptor for the cytokine KITLG/SCF and plays an essential role in the regulation of cell survival and proliferation, hematopoiesis, stem cell maintenance, gametogenesis, mast cell development, migration and function, and in melanogenesis. In response to KITLG/SCF binding, KIT can activate several signaling pathways. Phosphorylates PIK3R1, PLCG1, SH2B2/APS and CBL. Activates the AKT1 signaling pathway by phosphorylation of PIK3R1, the regulatory subunit of phosphatidylinositol 3-kinase. Activated KIT also transmits signals via GRB2 and activation of RAS, RAF1 and the MAP kinases MAPK1/ERK2 and/or MAPK3/ERK1. Promotes activation of STAT family members STAT1, STAT3, STAT5A and STAT5B. Activation of PLCG1 leads to the production of the cellular signaling molecules diacylglycerol and inositol 1,4,5-trisphosphate. KIT signaling is modulated by protein phosphatases, and by rapid internalization and degradation of the receptor. Activated KIT promotes phosphorylation of the protein phosphatases PTPN6/SHP-1 and PTPRU, and of the transcription factors STAT1, STAT3, STAT5A and STAT5B. Promotes phosphorylation of PIK3R1, CBL, CRK (isoform Crk-II), LYN, MAPK1/ERK2 and/or MAPK3/ERK1, PLCG1, SRC and SHC1

EC 2.7.10.1 RHEA:10596

L-tyrosyl-[protein] + ATP = O-phospho-L-tyrosyl-[protein] + ADP + H(+)

Biological process

actin cytoskeleton organization B cell differentiation cell chemotaxis cell migration cytokine-mediated signaling pathway detection of mechanical stimulus involved in sensory perception of sound digestive tract development ectopic germ cell programmed cell death embryonic hemopoiesis epithelial cell proliferation erythrocyte differentiation erythropoietin-mediated signaling pathway Fc receptor signaling pathway germ cell migration glycosphingolipid metabolic process hematopoietic progenitor cell differentiation hematopoietic stem cell migration hemopoiesis immature B cell differentiation inflammatory response intracellular signal transduction Kit signaling pathway lamellipodium assembly lymphoid progenitor cell differentiation male gonad development mast cell chemotaxis mast cell degranulation mast cell differentiation mast cell proliferation megakaryocyte development melanocyte adhesion melanocyte differentiation melanocyte migration myeloid progenitor cell differentiation negative regulation of developmental process negative regulation of programmed cell death negative regulation of reproductive process ovarian follicle development pigmentation positive regulation of cell migration positive regulation of cell population proliferation positive regulation of colon smooth muscle contraction positive regulation of dendritic cell cytokine production positive regulation of DNA-binding transcription factor activity positive regulation of long-term neuronal synaptic plasticity positive regulation of MAPK cascade positive regulation of mast cell cytokine production positive regulation of mast cell proliferation positive regulation of Notch signaling pathway positive regulation of phosphatidylinositol 3-kinase/protein kinase B signal transduction positive regulation of pseudopodium assembly positive regulation of pyloric antrum smooth muscle contraction positive regulation of receptor signaling pathway via JAK-STAT positive regulation of small intestine smooth muscle contraction positive regulation of tyrosine phosphorylation of STAT protein positive regulation of vascular associated smooth muscle cell differentiation protein autophosphorylation regulation of bile acid metabolic process regulation of cell population proliferation regulation of cell shape response to cadmium ion signal transduction somatic stem cell population maintenance spermatid development spermatogenesis stem cell differentiation stem cell population maintenance T cell differentiation tongue development visual learning

Cellular component

acrosomal vesicle cell-cell junction cytoplasmic side of plasma membrane external side of plasma membrane extracellular space fibrillar center plasma membrane receptor complex

Molecular function

ATP binding cytokine binding growth factor binding metal ion binding protease binding protein homodimerization activity protein tyrosine kinase activity SH2 domain binding stem cell factor receptor activity transmembrane receptor protein tyrosine kinase activity

Sequence

976 amino acids

MRGARGAWDFLCVLLLLLRVQTGSSQPSVSPGEPSPPSIHPGKSDLIVRVGDEIRLLCTDPGFVKWTFEILDETNENKQNEWITEKAEATNTGKYTCTNKHGLSNSIYVFVRDPAKLFLVDRSLYGKEDNDTLVRCPLTDPEVTNYSLKGCQGKPLPKDLRFIPDPKAGIMIKSVKRAYHRLCLHCSVDQEGKSVLSEKFILKVRPAFKAVPVVSVSKASYLLREGEEFTVTCTIKDVSSSVYSTWKRENSQTKLQEKYNSWHHGDFNYERQATLTISSARVNDSGVFMCYANNTFGSANVTTTLEVVDKGFINIFPMINTTVFVNDGENVDLIVEYEAFPKPEHQQWIYMNRTFTDKWEDYPKSENESNIRYVSELHLTRLKGTEGGTYTFLVSNSDVNAAIAFNVYVNTKPEILTYDRLVNGMLQCVAAGFPEPTIDWYFCPGTEQRCSASVLPVDVQTLNSSGPPFGKLVVQSSIDSSAFKHNGTVECKAYNDVGKTSAYFNFAFKGNNKEQIHPHTLFTPLLIGFVIVAGMMCIIVMILTYKYLQKPMYEVQWKVVEEINGNNYVYIDPTQLPYDHKWEFPRNRLSFGKTLGAGAFGKVVEATAYGLIKSDAAMTVAVKMLKPSAHLTEREALMSELKVLSYLGNHMNIVNLLGACTIGGPTLVITEYCCYGDLLNFLRRKRDSFICSKQEDHAEAALYKNLLHSKESSCSDSTNEYMDMKPGVSYVVPTKADKRRSVRIGSYIERDVTPAIMEDDELALDLEDLLSFSYQVAKGMAFLASKNCIHRDLAARNILLTHGRITKICDFGLARDIKNDSNYVVKGNARLPVKWMAPESIFNCVYTFESDVWSYGIFLWELFSLGSSPYPGMPVDSKFYKMIKEGFRMLSPEHAPAEMYDIMKTCWDADPLKRPTFKQIVQLIEKQISESTNHIYSNLANCSPNRQKPVVDHSVRINSVGSTASSSQPLLVHDDV

Signal

1–25 —

Chain

26–976 Mast/stem cell growth factor receptor Kit

Domain

27–112 Ig-like C2-type 1

121–205 Ig-like C2-type 2

212–308 Ig-like C2-type 3

317–410 Ig-like C2-type 4

413–507 Ig-like C2-type 5

589–937 Protein kinase

Region

568–570 Important for interaction with phosphotyrosine-binding proteins

Disulfide bond

58–97 —

136–186 —

151–183 —

233–290 —

428–491 —

3D structure

AlphaFold and AlphaFill predicted models, plus experimental PDB structures when available.

Select a structure to load it.

Ligand evidence

Ligands grouped by evidence source, via the same LigQ_2 pipeline used across Target.

383 records

Chemistry signal

Structural and bioactivity evidence are both available for this target.

Direct evidence 0 same-protein records

Transferred evidence 333 records from similar proteins

Structural ligands 233 17 loaded crystals

Measured bioactivity 100 direct and transferred ChEMBL records

Proposed compounds 50 similarity-based ZINC candidates

No co-crystallized ligand found for this exact protein.

Ligand	Source crystal	UniProt (homolog)	MW · LogP · TPSA	Lipinski	PAINS	SMILES
00J RCSB PDB	2XIR	P35968	461.5 Da LogP 4.15 TPSA 86.1	✓ Ro5	✓ Clean	`Cc1c(c2ccc(cc2o1)Oc3ccnc4c3ccc(c4)OCCN5CCOCC5)C…`
032 RCSB PDB	3OG7	P15056	489.9 Da LogP 5.54 TPSA 91.9	1 viol.	✓ Clean	`CCCS(=O)(=O)Nc1ccc(c(c1F)C(=O)c2c[nH]c3c2cc(cn3…`
03X RCSB PDB	3U6J	P35968	528.5 Da LogP 5.23 TPSA 96.6	2 viol.	✓ Clean	`CC1=C(C(=O)N(N1C)c2ccccc2)C(=O)Nc3ccc(c(c3)F)Oc…`
09U RCSB PDB	3UGI	P28867	86.1 Da LogP 1.04 TPSA 9.2	✓ Ro5	✓ Clean	`COCC1CC1`
09V RCSB PDB	3UGL	P28867	72.1 Da LogP 0.39 TPSA 20.2	✓ Ro5	✓ Clean	`C1CC1CO`
0JA RCSB PDB	4DBN	P15056	548.0 Da LogP 6.43 TPSA 117.0	2 viol.	✓ Clean	`c1cc(c(c(c1)C2(CC2)C#N)Cl)C(=O)Nc3cc(ccc3F)Oc4c…`
0JA RCSB PDB	3VNT	P35968	548.0 Da LogP 6.43 TPSA 117.0	2 viol.	✓ Clean	`c1cc(c(c(c1)C2(CC2)C#N)Cl)C(=O)Nc3cc(ccc3F)Oc4c…`
0KF RCSB PDB	3VO3	P35968	431.5 Da LogP 3.16 TPSA 115.4	✓ Ro5	✓ Clean	`Cc1cc(n(n1)C)C(=O)Nc2cccc(c2)Oc3ccc4nc(cn4n3)NC…`
0LI RCSB PDB	4U0I Open crystal	P10721-4	532.6 Da LogP 4.46 TPSA 65.8	1 viol.	✓ Clean	`Cc1ccc(cc1C#Cc2cnc3n2nccc3)C(=O)Nc4ccc(c(c4)C(F…`
0LI RCSB PDB	6P3D	P15056	532.6 Da LogP 4.46 TPSA 65.8	1 viol.	✓ Clean	`Cc1ccc(cc1C#Cc2cnc3n2nccc3)C(=O)Nc4ccc(c(c4)C(F…`
0NF RCSB PDB	3Q96	P15056	538.6 Da LogP 5.71 TPSA 106.3	2 viol.	✓ Clean	`CC(C)(c1cc(cc(c1)NC(=O)[C@H]2CCc3ccc(cc3C2)Oc4c…`
0T2 RCSB PDB	4FC0	P15056	579.1 Da LogP 6.53 TPSA 120.2	2 viol.	✓ Clean	`CC(C)(C#N)Oc1cccc(c1Cl)C(=O)Nc2cc(ccc2F)N(C)c3c…`
0WP RCSB PDB	4G9C	P15056	490.5 Da LogP 4.55 TPSA 132.8	✓ Ro5	✓ Clean	`CC(C)(C#N)c1cccc(c1)C(=O)Nc2ccc(c(c2F)C(=O)Nc3c…`
10Z RCSB PDB	4H58	P15056	385.5 Da LogP 4.17 TPSA 72.0	✓ Ro5	✓ Clean	`COCCNCc1ccc(cc1)Nc2ncc3cc(ccc3n2)c4ccncc4`
12P RCSB PDB	2Y9R	Q8WZ42	546.7 Da LogP -0.85 TPSA 142.0	2 viol.	✓ Clean	`C(COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)O`
15P RCSB PDB	1NUN	O15520	1529.8 Da LogP 0.17 TPSA 334.1	2 viol.	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO…`
15P RCSB PDB	1NUN	P21802-3	1529.8 Da LogP 0.17 TPSA 334.1	2 viol.	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO…`
17F RCSB PDB	6PTS	P04049	788.1 Da LogP 11.06 TPSA 171.7	2 viol.	✓ Clean	`CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)…`
1F5 RCSB PDB	4IHL	P04049	622.8 Da LogP 2.21 TPSA 137.8	2 viol.	✓ Clean	`C[C@@H]1[C@@H]\2CC[C@@](/C2=C/[C@]3(CCC(=C3[C@H…`
1N1 RCSB PDB	4QMS	Q9Y6E0-2	488.0 Da LogP 3.31 TPSA 106.5	✓ Ro5	✓ Clean	`Cc1cccc(c1NC(=O)c2cnc(s2)Nc3cc(nc(n3)C)N4CCN(CC…`
1OO RCSB PDB	4XV9	P15056	515.8 Da LogP 5.55 TPSA 91.9	2 viol.	✓ Clean	`c1cc(ccc1C(F)(F)F)S(=O)(=O)Nc2ccc(c(c2F)C(=O)c3…`
1PS RCSB PDB	5E5U	Q9JMB8	201.2 Da LogP -0.09 TPSA 61.1	✓ Ro5	✓ Clean	`c1cc[n+](cc1)CCCS(=O)(=O)[O-]`
1PS RCSB PDB	5E5U	Q05909	201.2 Da LogP -0.09 TPSA 61.1	✓ Ro5	✓ Clean	`c1cc[n+](cc1)CCCS(=O)(=O)[O-]`
1SU RCSB PDB	4KSP	P15056	554.5 Da LogP 6.65 TPSA 104.1	2 viol.	✓ Clean	`c1cc(cc(c1)C(F)(F)F)CC(=O)Nc2cc(ccc2F)Oc3ccc4c(…`
1SW RCSB PDB	4KSQ	P15056	555.5 Da LogP 7.11 TPSA 116.1	2 viol.	✓ Clean	`c1cc(cc(c1)NC(=O)Nc2cc(ccc2F)Oc3ccc4c(c3C#N)sc(…`
215 RCSB PDB	2FB8	P15056	453.5 Da LogP 4.87 TPSA 86.6	✓ Ro5	✓ Clean	`CN(C)CCOc1ccc(cc1)c2[nH]c(c(n2)c3ccc\4c(c3)CC/C…`
29L RCSB PDB	4MNF	P15056	334.4 Da LogP 2.73 TPSA 83.5	✓ Ro5	✓ Clean	`c1cc\2c(cc1c3cn(nc3c4ccncc4)CCO)CC/C2=N\O`
2RL RCSB PDB	2RL5	P35968	491.9 Da LogP 6.13 TPSA 82.2	1 viol.	✓ Clean	`COc1cc2c(ccnc2cc1OC)Oc3ccc4c(c3)OCCN4C(=O)Nc5cc…`
2VX RCSB PDB	4PP7	P15056	422.5 Da LogP 3.13 TPSA 84.3	✓ Ro5	✓ Clean	`CCCS(=O)(=O)Nc1ccc(c(c1F)N(C)c2ccc3c(c2)C(=O)N(…`
324 RCSB PDB	3C4C	P15056	413.8 Da LogP 3.88 TPSA 91.9	✓ Ro5	✓ Clean	`CCCS(=O)(=O)Nc1ccc(c(c1F)C(=O)c2c[nH]c3c2cc(cn3…`
325 RCSB PDB	4FK3	P15056	442.4 Da LogP 3.90 TPSA 104.8	✓ Ro5	✓ Clean	`CCS(=O)(=O)Nc1ccc(c(c1F)C(=O)c2c[nH]c3c2cc(cn3)…`
34L RCSB PDB	4QMO	Q9Y6E0-2	268.3 Da LogP 2.51 TPSA 70.7	✓ Ro5	✓ Clean	`c1cc2c(c3c1ncs3)/C(=C/c4cnc[nH]4)/C(=O)N2`
34U RCSB PDB	4QMQ	Q9Y6E0-2	417.5 Da LogP 3.53 TPSA 78.4	✓ Ro5	✓ Clean	`COCCOc1ccc2c(c1)ncn2c3ccc4cccc(c4n3)N5CCC(CC5)N`
34W RCSB PDB	4QMV	Q9Y6E0-2	474.5 Da LogP 4.06 TPSA 99.3	✓ Ro5	✓ Clean	`CC(=O)NCC(=O)N1[C@H]2CC[C@@H]1c3c2ccc(c3)Nc4ncc…`
35R RCSB PDB	4QMM	Q9Y6E0-2	381.4 Da LogP 2.07 TPSA 111.0	✓ Ro5	✓ Clean	`c1cc2c(cc1CN3CCOCC3)nc([nH]2)c4c(c[nH]n4)NC(=O)…`
38R RCSB PDB	4BGQ	O76039	359.4 Da LogP 4.41 TPSA 102.3	✓ Ro5	✓ Clean	`c1cc(ccc1CC#N)Nc2nccc(n2)Nc3cc(n[nH]3)C4CCCC4`
3FE RCSB PDB	4U8Z	Q9Y6E0-2	305.3 Da LogP 2.33 TPSA 77.8	✓ Ro5	✓ Clean	`c1cc(cc(c1)c2c[nH]c3c2c(ncn3)N4CCOCC4)C#N`
3JA RCSB PDB	4W8D	Q9Y6E0-2	284.3 Da LogP 1.19 TPSA 71.9	✓ Ro5	✓ Clean	`Cn1cc(cn1)c2c[nH]c3c2c(ncn3)N4CCOCC4`
3JB RCSB PDB	4W8E	Q9Y6E0-2	387.4 Da LogP 2.77 TPSA 116.8	✓ Ro5	✓ Clean	`Cc1nc(no1)C2CN(CCO2)c3c4c(c[nH]c4ncn3)c5cccc(c5…`
3K3 RCSB PDB	4R5Y	P15056	478.4 Da LogP 5.30 TPSA 89.1	1 viol.	✓ Clean	`c1cc2c(cc1C(F)(F)F)nc([nH]2)[C@H]3[C@H]4[C@@H]3…`
42Q RCSB PDB	3VHE	P35968	445.4 Da LogP 5.56 TPSA 81.1	1 viol.	✓ Clean	`Cn1ccc2c1c(ncn2)Oc3ccc(c(c3)F)NC(=O)Nc4cccc(c4)…`
4EF RCSB PDB	4YHT	P15056	422.9 Da LogP 2.10 TPSA 112.2	✓ Ro5	✓ Clean	`CNS(=O)(=O)c1ccc(c(c1)Nc2c3c(c[nH]c3ncn2)Cl)N4C…`
4J7 RCSB PDB	4YUR	O00444	633.7 Da LogP 4.41 TPSA 165.5	2 viol.	✓ Clean	`Cc1cc([nH]n1)Nc2c(c(nc(n2)Sc3ccc(cc3F)S(=O)(=O)…`
4TT RCSB PDB	3VID	P35968	223.3 Da LogP 3.05 TPSA 44.5	✓ Ro5	Alert	`c1ccc2c(c1)c3c([nH]2)-c4c(cn[nH]4)CCC3`
4Z5 RCSB PDB	5C9C	P15056	424.5 Da LogP 5.05 TPSA 91.8	1 viol.	✓ Clean	`Cc1cc(c(cc1c2cc3cnc(nc3nc2C)NC)NC(=O)NCCC(C)(C)…`
55J RCSB PDB	5CT7	P15056	518.4 Da LogP 6.93 TPSA 80.6	2 viol.	✓ Clean	`Cn1c2ccc(cc2nc1Nc3ccc(cc3)C(F)(F)F)Oc4ccnc(c4)c…`
573 RCSB PDB	4MNE	P15056	489.2 Da LogP 3.50 TPSA 96.6	✓ Ro5	✓ Clean	`C[C@@H](CONC(=O)c1c(c2cncc(c2o1)F)Nc3ccc(cc3F)I…`
59T RCSB PDB	7B36	Q9P289	493.0 Da LogP 3.22 TPSA 117.2	✓ Ro5	✓ Clean	`Cc1cccc(n1)c2ccc(c(c2)Cl)C3=Cc4cnc(nc4N(C3=O)CC…`
59T RCSB PDB	7B30	Q9Y6E0	493.0 Da LogP 3.22 TPSA 117.2	✓ Ro5	✓ Clean	`Cc1cccc(n1)c2ccc(c(c2)Cl)C3=Cc4cnc(nc4N(C3=O)CC…`
5CN RCSB PDB	2I1M	P07333	339.4 Da LogP 3.13 TPSA 89.5	✓ Ro5	Alert	`CC1CCN(CC1)c2ccc(cc2NC(=O)c3ccc(o3)C#N)CO`
5T2 RCSB PDB	5EW3	P35968	371.4 Da LogP 4.96 TPSA 54.0	✓ Ro5	✓ Clean	`c1ccc(c(c1)C(=O)Nc2cccc(c2)C(F)(F)F)NCc3ccncc3`
5XJ RCSB PDB	5FD2	P15056	446.4 Da LogP 2.66 TPSA 128.8	✓ Ro5	✓ Clean	`CN(C)S(=O)(=O)Nc1ccc(c(c1F)Nc2c(cccn2)c3c4c(nc[…`
608 RCSB PDB	2P2I	P35968	396.5 Da LogP 5.13 TPSA 76.1	1 viol.	✓ Clean	`c1ccc(cc1)Oc2ccc(cc2)NC(=O)c3cccnc3NCc4ccncc4`
622 RCSB PDB	6N33	P07333	395.4 Da LogP 4.15 TPSA 75.7	✓ Ro5	✓ Clean	`Cc1cc2c(c[nH]c2nc1)Cc3ccc(nc3F)NCc4cc(cnc4OC)F`
627 RCSB PDB	4QO9	Q9Y6E0-2	474.6 Da LogP 2.64 TPSA 93.8	✓ Ro5	✓ Clean	`CN1CCN(CC1)c2ccc(cc2)C(=O)Nc3c4c([nH]n3)CN(C4)C…`
631 RCSB PDB	4JXF	O00444	464.6 Da LogP 5.18 TPSA 70.2	1 viol.	✓ Clean	`CN(C)Cc1ccc(cc1)/C=C/c2c3ccc(cc3n[nH]2)[C@@H]4C…`
647 RCSB PDB	4HVS Open crystal	P10721-4	382.4 Da LogP 5.18 TPSA 53.6	1 viol.	✓ Clean	`c1cc2c(c[nH]c2nc1)Cc3ccc(nc3)NCc4ccc(cc4)C(F)(F…`
64M RCSB PDB	4HW7	P07333	412.4 Da LogP 5.19 TPSA 62.8	1 viol.	✓ Clean	`COc1cc2c(c[nH]c2nc1)Cc3ccc(nc3)NCc4ccc(cc4)C(F)…`
6C3 RCSB PDB	2I0V	P07333	336.8 Da LogP 4.81 TPSA 58.9	✓ Ro5	✓ Clean	`Cc1cc(on1)C2=C(c3cc(ccc3NC2=O)Cl)c4ccccc4`
6DC RCSB PDB	5ITA	P15056	397.5 Da LogP 2.70 TPSA 116.9	✓ Ro5	✓ Clean	`CCCS(=O)(=O)Nc1cccc(c1C#N)Nc2ccc3c(c2)C(=O)N(C=…`
6FS RCSB PDB	5J18	P15056	451.5 Da LogP 2.80 TPSA 120.4	✓ Ro5	✓ Clean	`COc1ccc(cc1NCC(=O)O)CS(=O)(=O)/C=C/c2c(cc(cc2OC…`
6N9 RCSB PDB	5JRQ	P15056	485.5 Da LogP 4.90 TPSA 101.2	✓ Ro5	✓ Clean	`CCCS(=O)(=O)Nc1ccc(c(c1F)C(=O)c2c[nH]c3c2cc(cn3…`
6NB RCSB PDB	5JSM	P15056	1057.1 Da LogP 9.59 TPSA 220.8	3 viol.	✓ Clean	`CCCS(=O)(=O)Nc1ccc(c(c1F)C(=O)c2c[nH]c3c2cc(cn3…`
6NC RCSB PDB	5JT2	P15056	1067.1 Da LogP 8.04 TPSA 251.3	4 viol.	✓ Clean	`CCCS(=O)(=O)Nc1ccc(c(c1F)C(=O)c2c[nH]c3c2cc(cn3…`
706 RCSB PDB	3EFL	P35968	373.5 Da LogP 4.04 TPSA 78.9	✓ Ro5	✓ Clean	`CC1(CNc2c1ccc(c2)NC(=O)c3cccnc3NCc4ccncc4)C`
734 RCSB PDB	4E26	P15056	351.8 Da LogP 4.78 TPSA 71.2	✓ Ro5	Alert	`c1ccnc(c1)N[C@@H](c2ccco2)c3cc(c4cccnc4c3O)Cl`
831 RCSB PDB	3II5	P15056	515.5 Da LogP 6.40 TPSA 62.5	2 viol.	✓ Clean	`CN(C)Cc1ccc(cc1)c2cnn3c2nccc3c4cccc(c4)NC(=O)c5…`
887 RCSB PDB	3B8R	P35968	414.5 Da LogP 5.09 TPSA 69.7	1 viol.	✓ Clean	`COc1cc2c(ccnc2cc1OC)Oc3ccc4c(c3)cccc4C(=O)NC5CC5`
8C5 RCSB PDB	3DPK	P07333	490.6 Da LogP 3.97 TPSA 101.4	✓ Ro5	✓ Clean	`CONC(=O)C1=CN(c2c(cnc(n2)Nc3ccc(cc3)CCN4CCCC4)C…`
8EN RCSB PDB	6B8U	P15056	452.4 Da LogP 5.54 TPSA 75.5	1 viol.	✓ Clean	`Cc1ccc(cc1c2ccc3nc(cn3c2)NC(=O)C)NC(=O)c4cccc(c…`
8ST RCSB PDB	3HNG	P17948	337.8 Da LogP 4.60 TPSA 54.0	✓ Ro5	✓ Clean	`c1ccc(c(c1)C(=O)Nc2ccc(cc2)Cl)NCc3ccncc3`
900 RCSB PDB	3B8Q	P35968	484.9 Da LogP 7.10 TPSA 69.7	1 viol.	✓ Clean	`COc1cc2c(ccnc2cc1OC)Oc3ccc4c(c3)cccc4C(=O)Nc5cc…`
904 RCSB PDB	4XV1	P15056	512.5 Da LogP 4.01 TPSA 120.9	1 viol.	✓ Clean	`CCN(C)S(=O)(=O)Nc1ccc(c(c1F)C(=O)c2c[nH]c3c2cc(…`
92D RCSB PDB	5VAL	P15056	430.6 Da LogP 4.84 TPSA 67.3	✓ Ro5	✓ Clean	`Cc1ccc(cc1c2cc(ncn2)N3CCOCC3)C(=O)Nc4cccc(c4)C(…`
92J RCSB PDB	5VAM	P15056	542.6 Da LogP 5.12 TPSA 85.8	2 viol.	✓ Clean	`Cc1c(cc(cn1)NC(=O)c2cccc(c2)C(F)(F)F)c3cc(c(nc3…`
994 RCSB PDB	2P2H	P35968	430.5 Da LogP 4.45 TPSA 103.3	✓ Ro5	✓ Clean	`COc1cc(cc(c1OC)OC)Nc2ncnc(n2)c3cccnc3Nc4ccccc4`
A7O RCSB PDB	6IG8	P07333	518.6 Da LogP 3.66 TPSA 101.4	1 viol.	✓ Clean	`COc1cc(ccc1OCc2ccc(cc2)C3CC3)C4CN(C4)C(=O)c5cc(…`
A96 RCSB PDB	3DTW	P35968	433.8 Da LogP 5.29 TPSA 92.9	1 viol.	✓ Clean	`c1cc(cc(c1)Nc2c3ccc(c(c3on2)C(=O)Nc4cncnc4)Cl)C…`
A9R RCSB PDB	6IL3	P36888	305.3 Da LogP 2.81 TPSA 57.2	✓ Ro5	✓ Clean	`Cn1cc(cn1)c2cn3c(cc2OC)ncc3c4ccccn4`
AAX RCSB PDB	1Y6B	P35968	476.6 Da LogP 4.84 TPSA 106.3	✓ Ro5	✓ Clean	`COc1ccc(cc1Nc2ncc(o2)c3cccc(c3)c4cccnc4)S(=O)(=…`
AAZ RCSB PDB	1Y6A	P35968	435.5 Da LogP 4.95 TPSA 94.3	✓ Ro5	✓ Clean	`CCS(=O)(=O)c1ccc(c(c1)Nc2ncc(o2)c3cccc(c3)c4ccc…`
ACP RCSB PDB	4MNE	P15056	505.2 Da LogP -1.52 TPSA 269.9	3 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
ADE RCSB PDB	3A7I	Q9Y6E0-2	135.1 Da LogP -0.06 TPSA 80.5	✓ Ro5	✓ Clean	`c1[nH]c2c(n1)c(ncn2)N`
AGS RCSB PDB	6NYB	P15056	523.2 Da LogP -1.51 TPSA 262.1	3 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
ANP RCSB PDB	3COK	O00444-3	506.2 Da LogP -2.06 TPSA 281.9	3 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
ANP RCSB PDB	6PP9	P15056	506.2 Da LogP -2.06 TPSA 281.9	3 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
ANP RCSB PDB	2A19	P19525	506.2 Da LogP -2.06 TPSA 281.9	3 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
ANP RCSB PDB	4QML	Q9Y6E0-2	506.2 Da LogP -2.06 TPSA 281.9	3 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
AV9 RCSB PDB	4ASE	P35968	454.9 Da LogP 5.06 TPSA 111.0	1 viol.	✓ Clean	`CC1=C/C(=N\C(=O)Nc2ccc(cc2Cl)Oc3ccnc4c3cc(c(c4)…`
AWO RCSB PDB	6ITT Open crystal	P10721-4	515.6 Da LogP 5.62 TPSA 124.3	2 viol.	✓ Clean	`CCc1cc(no1)NC(=O)Nc2ccc(cc2)c3cnc(s3)Nc4cc(ncn4…`
AXI RCSB PDB	4AGC	P35968	386.5 Da LogP 4.64 TPSA 70.7	✓ Ro5	✓ Clean	`CNC(=O)c1ccccc1Sc2ccc3c(c2)[nH]nc3/C=C/c4ccccn4`
B0R RCSB PDB	3TV6	P15056	425.4 Da LogP 2.65 TPSA 126.1	✓ Ro5	✓ Clean	`CCCS(=O)(=O)Nc1ccc(c(c1F)C(=O)Nc2cc3c([nH]nc3nc…`
B1E RCSB PDB	4G9R	P15056	451.5 Da LogP 5.04 TPSA 99.8	1 viol.	✓ Clean	`Cc1ccc(cc1Nc2ccc3c(c2)C(=O)N(C=N3)C)NC(=O)c4ccc…`
B3P RCSB PDB	1RV6	P17948	282.3 Da LogP -4.01 TPSA 145.4	1 viol.	✓ Clean	`C(CNC(CO)(CO)CO)CNC(CO)(CO)CO`
B3P RCSB PDB	2YD9	Q13332-6	282.3 Da LogP -4.01 TPSA 145.4	1 viol.	✓ Clean	`C(CNC(CO)(CO)CO)CNC(CO)(CO)CO`
B49 RCSB PDB	4AGD	P35968	398.5 Da LogP 3.33 TPSA 77.2	✓ Ro5	✓ Clean	`CCN(CC)CCNC(=O)c1c(c([nH]c1C)/C=C\2/c3cc(ccc3NC…`
B49 RCSB PDB	4QMZ	Q9Y6E0-2	398.5 Da LogP 3.33 TPSA 77.2	✓ Ro5	✓ Clean	`CCN(CC)CCNC(=O)c1c(c([nH]c1C)/C=C\2/c3cc(ccc3NC…`
B96 RCSB PDB	4JVG	P15056	527.7 Da LogP 5.99 TPSA 80.7	2 viol.	✓ Clean	`Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)Nc3ccc(c4c3…`
BAX RCSB PDB	1UWH	P15056	464.8 Da LogP 5.55 TPSA 92.3	1 viol.	✓ Clean	`CNC(=O)c1cc(ccn1)Oc2ccc(cc2)NC(=O)Nc3ccc(c(c3)C…`
BAX RCSB PDB	3WZE	P35968	464.8 Da LogP 5.55 TPSA 92.3	1 viol.	✓ Clean	`CNC(=O)c1cc(ccn1)Oc2ccc(cc2)NC(=O)Nc3ccc(c(c3)C…`
BDY RCSB PDB	3LCD	P07333	525.5 Da LogP 5.35 TPSA 87.4	2 viol.	✓ Clean	`c1cc(c(c(c1)Cl)CNc2c(ncc(n2)c3ccc(cc3)C(=O)N4CC…`
BEN RCSB PDB	5JSM	P15056	120.2 Da LogP 0.97 TPSA 49.9	✓ Ro5	✓ Clean	`[H]/N=C(\c1ccccc1)/N`
BPK RCSB PDB	3VHK	P35968	295.3 Da LogP 3.72 TPSA 55.5	✓ Ro5	✓ Clean	`Cc1c(nc(o1)c2ccccc2)COc3cccc(c3)CO`
BR2 RCSB PDB	3SKC	P15056	459.4 Da LogP 2.25 TPSA 121.6	✓ Ro5	✓ Clean	`COC1=NN=C2C1=CC(C=N2)NC(=O)c3c(ccc(c3F)NS(=O)(=…`
BTB RCSB PDB	2E3V	P13591	209.2 Da LogP -3.01 TPSA 104.4	✓ Ro5	✓ Clean	`C(CO)N(CCO)C(CO)(CO)CO`
BU3 RCSB PDB	6EG1	Q59DZ4	90.1 Da LogP -0.25 TPSA 40.5	✓ Ro5	✓ Clean	`C[C@H]([C@@H](C)O)O`
BU3 RCSB PDB	6EG1	Q9VMN6	90.1 Da LogP -0.25 TPSA 40.5	✓ Ro5	✓ Clean	`C[C@H]([C@@H](C)O)O`
C19 RCSB PDB	3CP9	P35968	397.5 Da LogP 4.04 TPSA 85.8	✓ Ro5	✓ Clean	`CC1=C(C(=O)N(C=C1)c2ccc3c(c2)NCC3(C)C)c4ccc5c(c…`
C52 RCSB PDB	3CPC	P35968	396.4 Da LogP 4.36 TPSA 73.8	✓ Ro5	✓ Clean	`CC1=C(C(=O)N(C=C1)c2cccc(c2)C(F)(F)F)c3ccc4c(c3…`
C6F RCSB PDB	6JQR	P36888	552.7 Da LogP 2.70 TPSA 121.1	1 viol.	Alert	`CCc1c(nc(c(n1)C(=O)N)Nc2ccc(c(c2)OC)N3CCC(CC3)N…`
C92 RCSB PDB	3CPB	P35968	366.5 Da LogP 3.53 TPSA 97.1	✓ Ro5	✓ Clean	`Cc1ccc(cc1C(=O)Nc2ccc(nc2)N)C(=O)NCCC3CCCC3`
CAC RCSB PDB	5K6Z	Q6V4S5	137.0 Da LogP -0.52 TPSA 40.1	✓ Ro5	✓ Clean	`C[As](=O)(C)[O-]`
CAC RCSB PDB	5K6Z	Q3UH53	137.0 Da LogP -0.52 TPSA 40.1	✓ Ro5	✓ Clean	`C[As](=O)(C)[O-]`
CQE RCSB PDB	4CQE	P15056	627.7 Da LogP 6.39 TPSA 104.3	2 viol.	✓ Clean	`CC(=O)Nc1cc(ccn1)c2c(nc(s2)C3CCN(CC3)C4CC4)c5cc…`
CXS RCSB PDB	6IL3	P36888	221.3 Da LogP 1.19 TPSA 66.4	✓ Ro5	✓ Clean	`C1CCC(CC1)NCCCS(=O)(=O)O`
DB8 RCSB PDB	4QMN	Q9Y6E0-2	530.5 Da LogP 5.19 TPSA 82.9	2 viol.	✓ Clean	`CN1CCN(CC1)CCCOc2cc3c(cc2OC)c(c(cn3)C#N)Nc4cc(c…`
DFS RCSB PDB	4MBJ	P15056	395.4 Da LogP 2.64 TPSA 116.8	✓ Ro5	✓ Clean	`CCCS(=O)(=O)Nc1ccc(c(c1F)C(=O)Nc2cc3c(nc2)nc[nH…`
DJX RCSB PDB	6KLA Open crystal	P10721-4	381.5 Da LogP 3.19 TPSA 70.1	✓ Ro5	✓ Clean	`CCN1CCN(CC1)c2cc(nc(n2)C)Nc3ncc(s3)c4ccncc4`
DKI RCSB PDB	4FZF	Q9P289	425.4 Da LogP 1.77 TPSA 140.9	✓ Ro5	✓ Clean	`c1cc(c(c(c1)F)NC(=S)n2c(nc(n2)Nc3ccc(cc3)S(=O)(…`
DKI RCSB PDB	4QMP	Q9Y6E0-2	425.4 Da LogP 1.77 TPSA 140.9	✓ Ro5	✓ Clean	`c1cc(c(c(c1)F)NC(=S)n2c(nc(n2)Nc3ccc(cc3)S(=O)(…`
DTT RCSB PDB	3WZE	P35968	154.3 Da LogP -0.43 TPSA 40.5	✓ Ro5	✓ Clean	`C([C@@H]([C@H](CS)O)O)S`
E7M RCSB PDB	6P7G	P15056	562.6 Da LogP 4.13 TPSA 83.8	1 viol.	✓ Clean	`Cc1ccc(cc1C#Cc2cnc3n2nccc3)C(=O)Nc4ccc(c(c4)C(F…`
EU4 RCSB PDB	6CAD	P15056	472.5 Da LogP 5.62 TPSA 82.5	1 viol.	✓ Clean	`CC(C)n1c2c(c(n1)C#Cc3cccc4c3cnc(c4)c5cccc(c5)C(…`
F6M RCSB PDB	5X02	P36888	530.7 Da LogP 3.13 TPSA 126.3	1 viol.	✓ Clean	`CCCNc1c(cnc(n1)Nc2ccc(cc2)C#N)C#CCCCNC(=O)C(C)N…`
F82 RCSB PDB	6GQJ Open crystal	P10721-4	477.5 Da LogP 4.41 TPSA 109.6	✓ Ro5	✓ Clean	`CC(C)n1cc(cn1)NC(=O)Cc2ccc(cc2OC)Oc3c4cc(c(cc4n…`
F82 RCSB PDB	6GQO	P35968	477.5 Da LogP 4.41 TPSA 109.6	✓ Ro5	✓ Clean	`CC(C)n1cc(cn1)NC(=O)Cc2ccc(cc2OC)Oc3c4cc(c(cc4n…`
F88 RCSB PDB	6GQK Open crystal	P10721-4	433.5 Da LogP 3.84 TPSA 100.4	✓ Ro5	✓ Clean	`CCn1cc(cn1)CC(=O)Nc2ccc(cc2)Oc3c4cc(c(cc4ncn3)O…`
F88 RCSB PDB	6GQP	P35968	433.5 Da LogP 3.84 TPSA 100.4	✓ Ro5	✓ Clean	`CCn1cc(cn1)CC(=O)Nc2ccc(cc2)Oc3c4cc(c(cc4ncn3)O…`
F8B RCSB PDB	6GQL Open crystal	P10721-4	448.5 Da LogP 3.79 TPSA 113.3	✓ Ro5	✓ Clean	`CC(C)c1cn(nn1)CC(=O)Nc2ccc(cc2)Oc3c4cc(c(cc4ncn…`
F8B RCSB PDB	6GQQ	P35968	448.5 Da LogP 3.79 TPSA 113.3	✓ Ro5	✓ Clean	`CC(C)c1cn(nn1)CC(=O)Nc2ccc(cc2)Oc3c4cc(c(cc4ncn…`
F8H RCSB PDB	6GQM Open crystal	P10721-4	479.5 Da LogP 3.89 TPSA 116.1	✓ Ro5	✓ Clean	`CC(C)c1cn(nn1)CC(=O)Nc2ccc(cc2)Nc3c4c(cc(cc4F)O…`
FLC RCSB PDB	5AEA	P13591	189.1 Da LogP -5.25 TPSA 140.6	✓ Ro5	✓ Clean	`C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O`
FLC RCSB PDB	2H4V	P23470	189.1 Da LogP -5.25 TPSA 140.6	✓ Ro5	✓ Clean	`C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O`
FLC RCSB PDB	2YD6	P23468-4	189.1 Da LogP -5.25 TPSA 140.6	✓ Ro5	✓ Clean	`C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O`
FLC RCSB PDB	6EG1	Q59DZ4	189.1 Da LogP -5.25 TPSA 140.6	✓ Ro5	✓ Clean	`C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O`
FLC RCSB PDB	3UTO	Q23551	189.1 Da LogP -5.25 TPSA 140.6	✓ Ro5	✓ Clean	`C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O`
FLC RCSB PDB	6EG1	Q9VMN6	189.1 Da LogP -5.25 TPSA 140.6	✓ Ro5	✓ Clean	`C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O`
FNI RCSB PDB	3PPK	P15056	397.4 Da LogP 4.47 TPSA 113.2	✓ Ro5	✓ Clean	`c1cc2cc(ccc2c(c1)O)Nc3c4ccncc4oc3C(=O)Nc5ccncn5`
FOI RCSB PDB	3PPJ	P15056	337.3 Da LogP 2.69 TPSA 96.6	✓ Ro5	✓ Clean	`COC(=O)c1c(c2ccncc2o1)NC3C=CC4=C(C=CC4=C3)NO`
FP3 RCSB PDB	3PRF	P15056	338.8 Da LogP 4.39 TPSA 84.1	✓ Ro5	✓ Clean	`c1cnc(nc1)c2c(c3ccncc3o2)Nc4ccc(c(c4)O)Cl`
FP4 RCSB PDB	3PRI	P15056	386.4 Da LogP 3.83 TPSA 112.8	✓ Ro5	✓ Clean	`c1cc2c(c(c1)Nc3c4ccncc4oc3c5ncccn5)c(n[nH]2)CCCO`
FSC RCSB PDB	3IQV	P04049	680.8 Da LogP 2.61 TPSA 170.4	2 viol.	✓ Clean	`C[C@@H]1[C@@H]\2CC[C@@H](/C2=C/[C@]3([C@H](CC(=…`
G4E RCSB PDB	6HH1 Open crystal	P10721-4	357.4 Da LogP 5.02 TPSA 75.7	1 viol.	✓ Clean	`Cc1cccc(c1C)Nc2[nH]c(nn2)c3ccc(cc3)Oc4ccncc4`
GIG RCSB PDB	2OH4	P35968	503.4 Da LogP 6.34 TPSA 117.4	2 viol.	✓ Clean	`COC(=O)Nc1[nH]c2ccc(cc2n1)Oc3ccc(cc3)NC(=O)Nc4c…`
GNP RCSB PDB	6PTS	P04049	522.2 Da LogP -2.76 TPSA 301.9	3 viol.	✓ Clean	`c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O…`
GVD RCSB PDB	3GGF	Q9P289	381.4 Da LogP 4.70 TPSA 102.6	✓ Ro5	✓ Clean	`c1ccc2c(c1)c(nc(n2)N=C3C=CC(C=C3)CC#N)Nc4cc([nH…`
H1N RCSB PDB	4QMT	Q9Y6E0-2	516.7 Da LogP 5.29 TPSA 90.9	2 viol.	✓ Clean	`CCS(=O)(=O)Nc1ccc2c(c1)C(C(=O)N2)/C(=N/c3ccc(cc…`
H8H RCSB PDB	4QMX	Q9Y6E0-2	542.0 Da LogP 3.94 TPSA 90.4	1 viol.	✓ Clean	`CN1CCN(CC1)CCOc2cc3c(c(c2)OC4CCOCC4)c(ncn3)Nc5c…`
IXH RCSB PDB	3BEA	P07333	509.6 Da LogP 3.30 TPSA 118.2	1 viol.	Alert	`C[C@H]1CN(C[C@H](N1)C)c2ccc(cc2)Nc3ncc4c(n3)N(C…`
J60 RCSB PDB	2XIK	O00506	414.9 Da LogP 3.85 TPSA 77.2	✓ Ro5	✓ Clean	`CCN(CC)CCNC(=O)c1c(c([nH]c1C)\C=C/2\c3cc(ccc3NC…`
JWY RCSB PDB	6MOB Open crystal	P10721-4	465.9 Da LogP 5.56 TPSA 88.0	1 viol.	✓ Clean	`CCN1c2cc(ncc2C=C(C1=O)c3cc(c(cc3Cl)F)NC(=O)Nc4c…`
K11 RCSB PDB	3EWH	P35968	527.5 Da LogP 7.16 TPSA 100.6	2 viol.	✓ Clean	`CNc1nccc(n1)c2cccnc2Oc3ccc(c4c3cccc4)Nc5[nH]c6c…`
K7S RCSB PDB	6N0Q	P15056	425.4 Da LogP 5.11 TPSA 66.9	1 viol.	✓ Clean	`Cc1ccc(cc1c2ccc3c(c2)NC(=O)N3C)NC(=O)c4cccc(c4)…`
K81 RCSB PDB	6N0P	P15056	502.5 Da LogP 3.93 TPSA 96.8	1 viol.	✓ Clean	`Cc1ccc(cc1c2cc(nc(c2)OCCO)N3CCOCC3)NC(=O)c4ccnc…`
KIM RCSB PDB	3CJG	P35968	420.5 Da LogP 4.20 TPSA 97.4	✓ Ro5	✓ Clean	`Cc1c2ccc(cc2[nH]n1)N(C)c3ccnc(n3)Nc4cc(c(c(c4)O…`
KRJ RCSB PDB	3KRJ	P07333	375.5 Da LogP 3.96 TPSA 93.6	✓ Ro5	✓ Clean	`c1cc(c(cc1C2CCNCC2)C3=CCCCC3)NC(=O)c4[nH]cc(n4)…`
KRL RCSB PDB	3KRL	P07333	393.5 Da LogP 3.15 TPSA 75.8	✓ Ro5	✓ Clean	`CN1CCN(CC1)c2ccc(c(c2)N3CCCCC3)NC(=O)c4ccc(o4)C…`
KS1 RCSB PDB	4QMW	Q9Y6E0-2	319.4 Da LogP 3.07 TPSA 98.3	✓ Ro5	✓ Clean	`c1c[nH]c2c1cc(cn2)c3c4c(ncnc4n(n3)C5CCCC5)N`
KZP RCSB PDB	6NSQ	P15056	453.9 Da LogP 5.08 TPSA 94.5	1 viol.	✓ Clean	`CCn1c2c(c(n1)C#Cc3c(ccc4c3ccnc4Nc5ccc(cc5)Cl)C)…`
L1E RCSB PDB	3IDP	P15056	478.9 Da LogP 6.41 TPSA 104.3	1 viol.	✓ Clean	`Cc1ccc2c(c1Nc3c(cccn3)c4c5c(nc[nH]5)ncn4)ccnc2N…`
LC0 RCSB PDB	3LCO	P07333	448.5 Da LogP 3.03 TPSA 119.4	✓ Ro5	✓ Clean	`Cn1cc(cn1)c2cnc(c(n2)OCc3cc(c(cn3)OCc4ccc(cc4)O…`
LCJ RCSB PDB	6NYB	P15056	456.2 Da LogP 2.48 TPSA 87.9	✓ Ro5	✓ Clean	`c1cc(c(cc1I)F)Nc2c(ccc3n2cnc3)C(=O)NOCCO`
LEV RCSB PDB	3WZD	P35968	426.9 Da LogP 4.07 TPSA 115.6	✓ Ro5	✓ Clean	`COc1cc2c(cc1C(=O)N)c(ccn2)Oc3ccc(c(c3)Cl)NC(=O)…`
LIF RCSB PDB	1YWN	P35968	537.5 Da LogP 6.95 TPSA 115.3	2 viol.	✓ Clean	`COc1ccc(cc1)c2c(c3c(ncnc3o2)N)c4ccc(cc4)NC(=O)N…`
M1T RCSB PDB	3O8I	P04049	162.2 Da LogP -0.32 TPSA 66.8	✓ Ro5	✓ Clean	`COCC(=O)CCCC(O)O`
M9T RCSB PDB	6T2W	P07333	383.5 Da LogP 2.67 TPSA 94.2	✓ Ro5	✓ Clean	`Cc1cc(ccc1Nc2ncc3c(n2)N(C(=O)N3C)C4CCC(CC4)O)OC`
MLA RCSB PDB	2QAD	P01730	104.1 Da LogP -0.45 TPSA 74.6	✓ Ro5	✓ Clean	`C(C(=O)O)C(=O)O`
MLI RCSB PDB	5E5R	P23470	102.0 Da LogP -3.12 TPSA 80.3	✓ Ro5	✓ Clean	`C(C(=O)[O-])C(=O)[O-]`
MLI RCSB PDB	5E5U	Q9JMB8	102.0 Da LogP -3.12 TPSA 80.3	✓ Ro5	✓ Clean	`C(C(=O)[O-])C(=O)[O-]`
MLI RCSB PDB	5E5U	Q05909	102.0 Da LogP -3.12 TPSA 80.3	✓ Ro5	✓ Clean	`C(C(=O)[O-])C(=O)[O-]`
MLI RCSB PDB	5E5R	Q07409	102.0 Da LogP -3.12 TPSA 80.3	✓ Ro5	✓ Clean	`C(C(=O)[O-])C(=O)[O-]`
MLT RCSB PDB	5E5U	Q9JMB8	134.1 Da LogP -1.09 TPSA 94.8	✓ Ro5	✓ Clean	`C([C@H](C(=O)O)O)C(=O)O`
MLT RCSB PDB	5E5U	Q05909	134.1 Da LogP -1.09 TPSA 94.8	✓ Ro5	✓ Clean	`C([C@H](C(=O)O)O)C(=O)O`
NH4 RCSB PDB	6P3D	P15056	18.0 Da LogP 0.38 TPSA 36.5	✓ Ro5	✓ Clean	`[NH4+]`
NHE RCSB PDB	6P7G	P15056	207.3 Da LogP 0.80 TPSA 66.4	✓ Ro5	✓ Clean	`C1CCC(CC1)NCCS(=O)(=O)O`
NX1 RCSB PDB	3QCG	P23470	363.7 Da LogP 5.15 TPSA 37.3	1 viol.	✓ Clean	`c1cc(c(cc1CSc2ccsc2C(=O)O)Br)Cl`
NX2 RCSB PDB	3QCH	P23470	396.3 Da LogP 4.04 TPSA 63.2	✓ Ro5	✓ Clean	`CS(=O)(=O)NC(=O)c1c(ccs1)SCc2ccc(c(c2)Cl)Cl`
NX3 RCSB PDB	3QCI	P23470	473.4 Da LogP 5.05 TPSA 89.3	1 viol.	✓ Clean	`c1cc(cc(c1)S(=O)(=O)NC(=O)c2c(ccs2)SCc3ccc(c(c3…`
NX4 RCSB PDB	3QCJ	P23470	532.4 Da LogP 5.17 TPSA 109.8	2 viol.	✓ Clean	`COc1ccc(cc1C(=O)O)S(=O)(=O)NC(=O)c2c(ccs2)SCc3c…`
NX5 RCSB PDB	3QCK	P23470	313.2 Da LogP 4.98 TPSA 37.3	✓ Ro5	✓ Clean	`c1ccc(c(c1)C(=O)O)SCc2ccc(c(c2)Cl)Cl`
NXV RCSB PDB	3QCL	P23470	381.3 Da LogP 4.72 TPSA 57.5	✓ Ro5	✓ Clean	`c1cc(c(cc1CSc2cc(ccc2C(=O)O)C#CCCO)Cl)Cl`
NXW RCSB PDB	3QCM	P23470	542.5 Da LogP 5.13 TPSA 90.5	2 viol.	✓ Clean	`CNCCNCC(=O)Nc1cccc(c1)C#Cc2ccc(c(c2)SCc3ccc(c(c…`
NXY RCSB PDB	3QCE	P23470	319.2 Da LogP 5.05 TPSA 37.3	1 viol.	✓ Clean	`c1cc(c(cc1CSc2ccsc2C(=O)O)Cl)Cl`
O2H RCSB PDB	6XVB Open crystal	P10721-4	540.6 Da LogP 6.72 TPSA 104.2	2 viol.	✓ Clean	`CCCC1=Nc2ccc(cc2C(O1)(C)C)NC(=O)Cc3c(cc(cn3)Oc4…`
O2K RCSB PDB	6XVA Open crystal	P10721-4	514.6 Da LogP 4.96 TPSA 111.7	1 viol.	✓ Clean	`CCC(=O)NCc1cc(cc(c1)NC(=O)Cc2c(cc(cn2)Oc3ccnc4c…`
O35 RCSB PDB	6XV9 Open crystal	P10721-4	486.6 Da LogP 4.99 TPSA 85.8	✓ Ro5	✓ Clean	`Cc1cc(cc(c1)NC(=O)Cc2c(cc(cn2)Oc3ccnc4c3ccc(c4)…`
O35 RCSB PDB	6XVJ	P35968	486.6 Da LogP 4.99 TPSA 85.8	✓ Ro5	✓ Clean	`Cc1cc(cc(c1)NC(=O)Cc2c(cc(cn2)Oc3ccnc4c3ccc(c4)…`
O3E RCSB PDB	6XVK	P35968	536.6 Da LogP 5.94 TPSA 104.2	2 viol.	✓ Clean	`CC#CC1=Nc2ccc(cc2C(O1)(C)C)NC(=O)Cc3c(cc(cn3)Oc…`
P02 RCSB PDB	4XV3	P15056	464.6 Da LogP 3.89 TPSA 114.1	✓ Ro5	✓ Clean	`CCN(C)S(=O)(=O)Nc1cccc(c1F)c2c(sc(n2)C(C)(C)C)c…`
P06 RCSB PDB	4XV2	P15056	519.6 Da LogP 5.36 TPSA 110.9	2 viol.	✓ Clean	`CC(C)(C)c1nc(c(s1)c2ccnc(n2)N)c3cccc(c3F)NS(=O)…`
P30 RCSB PDB	4RT7	P36888	560.7 Da LogP 5.86 TPSA 106.2	2 viol.	✓ Clean	`CC(C)(C)c1cc(no1)NC(=O)Nc2ccc(cc2)c3cn4c5ccc(cc…`
P31 RCSB PDB	4R7H	P07333	417.8 Da LogP 5.23 TPSA 66.5	1 viol.	✓ Clean	`c1cc(ncc1Cc2c[nH]c3c2cc(cn3)Cl)NCc4ccc(nc4)C(F)…`
P31 RCSB PDB	7KHG Open crystal	P10721-4	417.8 Da LogP 5.23 TPSA 66.5	1 viol.	✓ Clean	`c1cc(ncc1Cc2c[nH]c3c2cc(cn3)Cl)NCc4ccc(nc4)C(F)…`
P33 RCSB PDB	3UTO	Q23551	326.4 Da LogP -0.93 TPSA 95.8	✓ Ro5	✓ Clean	`C(COCCOCCOCCOCCOCCOCCO)O`
PCW RCSB PDB	6PTS	P04049	787.1 Da LogP 12.36 TPSA 108.4	2 viol.	✓ Clean	`CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)…`
PE4 RCSB PDB	5XY9	Q9P289	354.4 Da LogP 0.11 TPSA 84.8	✓ Ro5	✓ Clean	`CCOCCOCCOCCOCCOCCOCCOCCO`
PG0 RCSB PDB	2Y23	P52179	120.1 Da LogP -0.36 TPSA 38.7	✓ Ro5	✓ Clean	`COCCOCCO`
PRB RCSB PDB	1PTR	P28867	406.5 Da LogP 0.50 TPSA 124.3	✓ Ro5	✓ Clean	`C[C@@H]1[C@H]([C@@]2([C@@H](C2(C)C)[C@H]3[C@]1(…`
QH1 RCSB PDB	6UUO	P15056	583.7 Da LogP 4.36 TPSA 113.3	1 viol.	✓ Clean	`CCCS(=O)(=O)Nc1ccc(c(c1F)n2cc(c3c2ccc(n3)N(C)C4…`
QOP RCSB PDB	6V34	P15056	506.3 Da LogP 3.98 TPSA 135.8	1 viol.	✓ Clean	`C[C@H](c1ncc(s1)C(=O)Nc2cc(c(cn2)Cl)C(F)(F)F)NC…`
RAJ RCSB PDB	3BE2	P35968	534.6 Da LogP 6.36 TPSA 83.0	2 viol.	✓ Clean	`Cc1ccc(cc1Nc2c(cccn2)c3ccncn3)C(=O)Nc4cc(cc(c4)…`
RI8 RCSB PDB	4EHE	P15056	427.5 Da LogP 2.96 TPSA 127.1	✓ Ro5	✓ Clean	`CCCS(=O)(=O)Nc1ccc(c(c1F)NC(=O)c2csc3c2ncnc3N)F`
RI9 RCSB PDB	4EHG	P15056	430.4 Da LogP 1.95 TPSA 145.3	✓ Ro5	✓ Clean	`CCCS(=O)(=O)Nc1ccc(c(c1F)NC(=O)Nc2cc(ncn2)NCCO)F`
RSW RCSB PDB	3Q4C	P15056	558.9 Da LogP 4.22 TPSA 92.3	1 viol.	✓ Clean	`Cc1cc2c3c(c4c5ccccc5n6c4c2[n+](c1)[Ru]678912([C…`
SKE RCSB PDB	4QMU	Q9Y6E0-2	394.4 Da LogP 1.22 TPSA 146.0	✓ Ro5	✓ Clean	`c1cc(c(c(c1)F)C(=O)n2c(nc(n2)Nc3ccc(cc3)S(=O)(=…`
SM5 RCSB PDB	3OMV	P04049	373.5 Da LogP 3.66 TPSA 75.3	✓ Ro5	✓ Clean	`c1cc\2c(cc1c3cn(nc3c4ccncc4)C5CCNCC5)CC/C2=N\O`
SM5 RCSB PDB	3D4Q	P15056	373.5 Da LogP 3.66 TPSA 75.3	✓ Ro5	✓ Clean	`c1cc\2c(cc1c3cn(nc3c4ccncc4)C5CCNCC5)CC/C2=N\O`
SM6 RCSB PDB	3PSB	P15056	367.4 Da LogP 2.49 TPSA 83.5	✓ Ro5	✓ Clean	`CCOC(=O)c1c(c2ccncc2s1)NC3=CC4=CCC(=C4C=C3)NO`
SM7 RCSB PDB	3PSD	P15056	380.5 Da LogP 2.79 TPSA 67.5	✓ Ro5	✓ Clean	`c1cnccc1c2c(cn(n2)C3CCNCC3)C4=CC5=CC6=CN=NC6=C5…`
SQ8 RCSB PDB	7B31	Q9Y6E0	495.9 Da LogP 3.66 TPSA 104.3	✓ Ro5	✓ Clean	`CNc1cc2c(cn1)C=C(C(=O)N2CC3OCC(CO3)N)c4ccc(cc4C…`
SQB RCSB PDB	7B35	Q9Y6E0	523.0 Da LogP 3.23 TPSA 126.4	1 viol.	✓ Clean	`Cc1ccc(c(n1)c2ccc(c(c2)Cl)C3=Cc4cnc(nc4N(C3=O)C…`
SQE RCSB PDB	7B33	Q9Y6E0	528.9 Da LogP 3.85 TPSA 117.2	1 viol.	✓ Clean	`CNc1ncc2c(n1)N(C(=O)C(=C2)c3ccc(cc3Cl)c4cccc(n4…`
SQK RCSB PDB	7B34	Q9Y6E0	511.0 Da LogP 3.36 TPSA 117.2	1 viol.	✓ Clean	`Cc1ccc(c(n1)c2ccc(c(c2)Cl)C3=Cc4cnc(nc4N(C3=O)C…`
SQQ RCSB PDB	7B32	Q9Y6E0	585.1 Da LogP 4.93 TPSA 126.4	1 viol.	✓ Clean	`Cc1cccc(n1)c2ccc(c(c2)Cl)C3=Cc4cnc(nc4N(C3=O)CC…`
STI RCSB PDB	4R7I	P07333	493.6 Da LogP 4.59 TPSA 86.3	✓ Ro5	✓ Clean	`Cc1ccc(cc1Nc2nccc(n2)c3cccnc3)NC(=O)c4ccc(cc4)C…`
STI RCSB PDB	1T46 Open crystal	P10721-4	493.6 Da LogP 4.59 TPSA 86.3	✓ Ro5	✓ Clean	`Cc1ccc(cc1Nc2nccc(n2)c3cccnc3)NC(=O)c4ccc(cc4)C…`
STU RCSB PDB	4QMY	Q9Y6E0-2	466.5 Da LogP 4.35 TPSA 69.5	✓ Ro5	✓ Clean	`C[C@@]12[C@@H]([C@@H](C[C@@H](O1)n3c4ccccc4c5c3…`
STU RCSB PDB	3CKX	Q9Y6E0	466.5 Da LogP 4.35 TPSA 69.5	✓ Ro5	✓ Clean	`C[C@@]12[C@@H]([C@@H](C[C@@H](O1)n3c4ccccc4c5c3…`
T1Q RCSB PDB	4E4X	P15056	467.5 Da LogP 2.22 TPSA 126.2	✓ Ro5	✓ Clean	`CCCS(=O)(=O)Nc1ccc(c(c1F)C2=Cc3cnc(nc3N(C2=O)C)…`
TMA RCSB PDB	5JRQ	P15056	74.1 Da LogP 0.32 TPSA 0.0	✓ Ro5	✓ Clean	`C[N+](C)(C)C`
TV4 RCSB PDB	3TV4	P15056	449.3 Da LogP 3.11 TPSA 114.2	✓ Ro5	✓ Clean	`CCCS(=O)(=O)Nc1ccc(c(c1F)C(=O)Nc2cc(c(nc2)N)Br)F`
UF4 RCSB PDB	6WXJ	P07333	455.5 Da LogP 3.48 TPSA 97.3	✓ Ro5	✓ Clean	`CC(C)(C#Cc1cc2c(nc1)n(cn2)Cc3ccc4c(c3)OCC(O4)c5…`
V1Y RCSB PDB	6XFP	P15056	478.9 Da LogP 5.92 TPSA 105.8	1 viol.	✓ Clean	`Cc1ccc2c(c1NC(=O)c3csc4c3ncnc4N)ccnc2Nc5cccc(c5…`
V5J RCSB PDB	6XLO	P15056	455.5 Da LogP 4.50 TPSA 100.7	✓ Ro5	✓ Clean	`Cc1cc(c(cc1c2cc3c(nc2)C(=O)N(N=C3)C)NC(=O)c4ccc…`
VIN RCSB PDB	3DTC	P80192	424.5 Da LogP 4.91 TPSA 63.8	✓ Ro5	✓ Clean	`CC(C)Oc1ccc-2c(c1)CCc3c2c4c(c5c3n(c6c5cccc6)CCO…`
VO4 RCSB PDB	2HY3	P23470	114.9 Da LogP -3.69 TPSA 86.2	✓ Ro5	✓ Clean	`[O-][V](=O)([O-])[O-]`
VQP RCSB PDB	7K0V	P15056	443.5 Da LogP 4.82 TPSA 88.1	✓ Ro5	✓ Clean	`Cc1cc(c(cc1Nc2ccc3c(c2F)C(=O)N(C=N3)C)NC(=O)NCC…`
WEG RCSB PDB	7KHJ Open crystal	P10721-4	260.3 Da LogP 3.62 TPSA 57.4	✓ Ro5	✓ Clean	`c1ccc(cc1)c2cc3cc(cnc3[nH]2)c4c[nH]nc4`
WEJ RCSB PDB	7KHK Open crystal	P10721-4	331.4 Da LogP 3.82 TPSA 86.5	✓ Ro5	✓ Clean	`Cc1c([nH]nc1C(=O)Nc2cc3cc([nH]c3nc2)c4ccccc4)C`
X11 RCSB PDB	4QNA	Q9Y6E0-2	203.2 Da LogP 0.41 TPSA 110.9	✓ Ro5	✓ Clean	`c1ccc(c(c1)c2nc(nc(n2)N)N)O`
XIN RCSB PDB	3C7Q	P35968	539.6 Da LogP 3.62 TPSA 94.2	1 viol.	✓ Clean	`CN1CCN(CC1)CC(=O)N(C)c2ccc(cc2)N/C(=C\3/c4ccc(c…`
Z3R RCSB PDB	4AU8	Q00535	296.4 Da LogP 2.67 TPSA 73.0	✓ Ro5	✓ Clean	`c1ccc2c(c1)nc(s2)c3cc(sc3)S(=O)(=O)N`
Z6V RCSB PDB	7MFC	P07333	431.5 Da LogP 3.56 TPSA 99.8	✓ Ro5	✓ Clean	`Cc1c(ccc(n1)C2=CN=C(N(C2=O)C)NC(C)C)Oc3ccnc(c3)…`

No matches.

Ligand	UniProt (homolog)	pchembl	MW · LogP · TPSA	Lipinski	PAINS	SMILES
CHEMBL5176837 ChEMBL	P36888	11.00 ~0.0 nM	389.5 Da LogP 2.58 TPSA 81.3	✓ Ro5	✓ Clean	`COc1cc2ncc(-c3cccc(NC4CCNC4)n3)n2cc1-c1cnn(C)c1`
CHEMBL5927784 ChEMBL	P36888	11.00 ~0.0 nM	389.5 Da LogP 2.06 TPSA 92.3	✓ Ro5	✓ Clean	`Cn1cc(-c2cn3c(-c4cccc(NC5CCNC5)n4)cnc3cc2CO)cn1`
CHEMBL4744130 ChEMBL	P36888	10.82 ~0.0 nM	410.4 Da LogP 4.82 TPSA 118.0	✓ Ro5	✓ Clean	`CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc4nc[nH]c34)c(F…`
6T2 ChEMBL	P36888	10.80 ~0.0 nM	443.6 Da LogP 3.92 TPSA 78.4	✓ Ro5	✓ Clean	`CC1(COC1)COc2ccc3c(c2)ncn3c4ccc5cccc(c5n4)N6CCC…`
AXI ChEMBL	P35968	10.70 ~0.0 nM	386.5 Da LogP 4.64 TPSA 70.7	✓ Ro5	✓ Clean	`CNC(=O)c1ccccc1Sc2ccc3c(c2)[nH]nc3/C=C/c4ccccn4`
CHEMBL3925855 ChEMBL	P35968	10.70 ~0.0 nM	436.5 Da LogP 4.91 TPSA 97.7	✓ Ro5	✓ Clean	`Cn1ccnc1C(=O)Nc1cccc(Oc2ccc3c(/C=C/c4ccccn4)n[n…`
CHEMBL4448433 ChEMBL	P10721	10.70 ~0.0 nM	519.6 Da LogP 4.68 TPSA 124.3	1 viol.	✓ Clean	`CCc1cc(NC(=O)Nc2ccc(-c3cnc(Nc4cc(N5CCN(CC)CC5)n…`
CHEMBL500659 ChEMBL	P15056	10.70 ~0.0 nM	304.4 Da LogP 3.27 TPSA 63.3	✓ Ro5	✓ Clean	`Cn1cc(-c2ccc3c(c2)CC/C3=N\O)c(-c2ccncc2)n1`
CHEMBL5885861 ChEMBL	P15056	10.70 ~0.0 nM	495.6 Da LogP 3.38 TPSA 113.5	✓ Ro5	✓ Clean	`CCNc1nc(-c2cc(NC(=O)c3cccc(S(C)(=O)=O)c3)ccc2C)…`
BAX ChEMBL	P35968	10.68 ~0.0 nM	464.8 Da LogP 5.55 TPSA 92.3	1 viol.	✓ Clean	`CNC(=O)c1cc(ccn1)Oc2ccc(cc2)NC(=O)Nc3ccc(c(c3)C…`
CHEMBL6002371 ChEMBL	P36888	10.68 ~0.0 nM	386.5 Da LogP 3.24 TPSA 76.4	✓ Ro5	✓ Clean	`COc1cc2ncc(-c3cccc(NC4CCNC4)n3)n2cc1-c1cccnc1`
42Q ChEMBL	P35968	10.62 ~0.0 nM	445.4 Da LogP 5.56 TPSA 81.1	1 viol.	✓ Clean	`Cn1ccc2c1c(ncn2)Oc3ccc(c(c3)F)NC(=O)Nc4cccc(c4)…`
CHEMBL3924812 ChEMBL	P04049	10.62 ~0.0 nM	596.5 Da LogP 3.48 TPSA 154.3	1 viol.	✓ Clean	`Cc1ccc(NC(=O)c2cc(C(F)(F)F)ccn2)cc1-c1cc(OCC(O)…`
900 ChEMBL	P35968	10.52 ~0.0 nM	484.9 Da LogP 7.10 TPSA 69.7	1 viol.	✓ Clean	`COc1cc2c(ccnc2cc1OC)Oc3ccc4c(c3)cccc4C(=O)Nc5cc…`
CHEMBL3898789 ChEMBL	P35968	10.52 ~0.0 nM	452.5 Da LogP 6.54 TPSA 79.9	1 viol.	✓ Clean	`Cc1cnc(C(=O)Nc2cccc(Oc3ccc4c(/C=C/c5ccccc5)n[nH…`
CHEMBL3915607 ChEMBL	P35968	10.52 ~0.0 nM	476.5 Da LogP 5.14 TPSA 105.6	1 viol.	✓ Clean	`CCn1nc(C)cc1C(=O)Nc1cccc(C(=O)c2ccc3c(/C=C/c4cc…`
CHEMBL3961999 ChEMBL	P04049	10.52 ~0.0 nM	582.5 Da LogP 4.05 TPSA 143.3	1 viol.	✓ Clean	`Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cnc(OCCOP…`
SM5 ChEMBL	P15056	10.52 ~0.0 nM	373.5 Da LogP 3.66 TPSA 75.3	✓ Ro5	✓ Clean	`c1cc\2c(cc1c3cn(nc3c4ccncc4)C5CCNCC5)CC/C2=N\O`
CHEMBL5289891 ChEMBL	P15056	10.47 ~0.0 nM	492.5 Da LogP 3.97 TPSA 114.4	✓ Ro5	✓ Clean	`O=S(=O)(NCCCNc1nccc(-c2c(-c3cccc(F)c3)nc3occn23…`
CHEMBL2105717 ChEMBL	P35968	10.46 ~0.0 nM	501.5 Da LogP 5.54 TPSA 98.8	2 viol.	✓ Clean	`COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)C…`
CHEMBL489326 ChEMBL	P35968	10.46 ~0.0 nM	519.5 Da LogP 5.68 TPSA 98.8	2 viol.	✓ Clean	`COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)C…`
CHEMBL4519741 ChEMBL	P36888	10.42 ~0.0 nM	411.4 Da LogP 4.21 TPSA 130.9	✓ Ro5	✓ Clean	`CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ncnc4[nH]ncc34)c(F…`
CHEMBL3933272 ChEMBL	P04049	10.41 ~0.0 nM	498.5 Da LogP 5.77 TPSA 67.4	1 viol.	✓ Clean	`Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1nc(N2CCOC…`
CHEMBL3545335 ChEMBL	P35968	10.40 ~0.0 nM	467.5 Da LogP 5.31 TPSA 100.5	1 viol.	✓ Clean	`Cc1cc(C(=O)Nc2cc(Nc3ccc4c(/C=C/c5ccccn5)n[nH]c4…`
CHEMBL3899609 ChEMBL	P35968	10.40 ~0.0 nM	484.6 Da LogP 6.10 TPSA 87.7	1 viol.	✓ Clean	`O=C(c1cccc(NC(=O)C2C[C@H]2c2ccccc2)c1)c1ccc2c(/…`
CHEMBL3915544 ChEMBL	P35968	10.40 ~0.0 nM	497.6 Da LogP 5.42 TPSA 99.8	1 viol.	✓ Clean	`O=C(NNC(=O)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]…`
CHEMBL498344 ChEMBL	P15056	10.40 ~0.0 nM	388.5 Da LogP 4.21 TPSA 83.5	✓ Ro5	✓ Clean	`O/N=C1\CCc2cc(-c3cn([C@@H]4CCC[C@H](O)C4)nc3-c3…`
CHEMBL6023111 ChEMBL	P04049	10.40 ~0.0 nM	463.5 Da LogP 4.73 TPSA 71.8	✓ Ro5	✓ Clean	`Cc1ccc(NC(=O)c2cccc(C(F)F)c2)cc1-c1cc(N2CCOCC2)…`
CHEMBL3952496 ChEMBL	P35968	10.34 ~0.0 nM	444.5 Da LogP 5.61 TPSA 87.7	1 viol.	✓ Clean	`O=C(Nc1cccc(C(=O)c2ccc3c(/C=C/c4ccccn4)n[nH]c3c…`
CHEMBL272938 ChEMBL	P17948	10.30 ~0.1 nM	358.4 Da LogP 4.16 TPSA 108.7	✓ Ro5	✓ Clean	`Cc1cccc(NC(=O)Nc2ccc(-c3cncc4[nH]nc(N)c34)cc2)c1`
CHEMBL3969695 ChEMBL	P35968	10.30 ~0.1 nM	485.0 Da LogP 6.33 TPSA 87.7	1 viol.	✓ Clean	`O=C(c1cccc(NC(=O)c2ccc(Cl)s2)c1)c1ccc2c(/C=C/c3…`
CHEMBL527029 ChEMBL	P15056	10.30 ~0.1 nM	348.4 Da LogP 3.12 TPSA 83.5	✓ Ro5	✓ Clean	`OCCCn1cc(-c2ccc3c(c2)CC/C3=N\O)c(-c2ccncc2)n1`
CHEMBL5850574 ChEMBL	P15056	10.30 ~0.1 nM	554.6 Da LogP 4.15 TPSA 130.7	1 viol.	✓ Clean	`COc1ccc(S(=O)(=O)NCCCNc2nccc(-c3c(-c4ccc(F)c(O)…`
CHEMBL3951474 ChEMBL	P04049	10.25 ~0.1 nM	423.5 Da LogP 5.08 TPSA 54.5	1 viol.	✓ Clean	`Cc1ccc(NC(=O)c2cccc(C(F)F)c2)cc1-c1ccnc(N2CCOCC…`
CHEMBL3891895 ChEMBL	P35968	10.22 ~0.1 nM	462.5 Da LogP 4.65 TPSA 105.6	✓ Ro5	✓ Clean	`Cc1cc(C(=O)Nc2cccc(C(=O)c3ccc4c(/C=C/c5ccccn5)n…`
CHEMBL3904168 ChEMBL	P35968	10.22 ~0.1 nM	488.6 Da LogP 5.30 TPSA 105.6	1 viol.	✓ Clean	`C=CCn1nc(C)cc1C(=O)Nc1cccc(C(=O)c2ccc3c(/C=C/c4…`
CHEMBL5641913 ChEMBL	P36888	10.21 ~0.1 nM	445.5 Da LogP 2.55 TPSA 124.9	✓ Ro5	✓ Clean	`N[C@@H]1CC[C@H](NC(=O)c2ccc3[nH]nc(-c4nc5ccc(N6…`
V5J ChEMBL	P04049	10.21 ~0.1 nM	455.5 Da LogP 4.50 TPSA 100.7	✓ Ro5	✓ Clean	`Cc1cc(c(cc1c2cc3c(nc2)C(=O)N(N=C3)C)NC(=O)c4ccc…`
CHEMBL5639694 ChEMBL	P36888	10.20 ~0.1 nM	431.5 Da LogP 2.03 TPSA 111.0	✓ Ro5	✓ Clean	`O=C(N[C@@H]1CCNC1)c1ccc2[nH]nc(-c3nc4ccc(N5CCOC…`
CHEMBL3905257 ChEMBL	P04049	10.19 ~0.1 nM	481.5 Da LogP 4.81 TPSA 71.8	✓ Ro5	✓ Clean	`Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cn2ccnc2c…`
CHEMBL5591799 ChEMBL	P15056	10.18 ~0.1 nM	446.4 Da LogP 3.95 TPSA 101.6	✓ Ro5	✓ Clean	`O=C1CCc2c(Oc3ccc4c(c3)[C@H]3[C@H](NC(=O)Nc5cccc…`
CHEMBL5087577 ChEMBL	P15056	10.15 ~0.1 nM	471.6 Da LogP 2.13 TPSA 116.0	✓ Ro5	✓ Clean	`CN1CCN(CCNc2nccc(-c3c(-c4cccc(O)c4)nc4sccn34)n2…`
CHEMBL5945139 ChEMBL	P04049	10.15 ~0.1 nM	475.5 Da LogP 3.18 TPSA 109.7	✓ Ro5	✓ Clean	`Cc1ccc(NC(=O)c2cnnc(C3CC3)c2)cc1-c1cc(OCCO)nc(N…`
CHEMBL4790915 ChEMBL	P36888	10.14 ~0.1 nM	480.5 Da LogP 6.11 TPSA 107.7	1 viol.	✓ Clean	`COc1cc2nccc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3…`
B49 ChEMBL	P09619	10.12 ~0.1 nM	398.5 Da LogP 3.33 TPSA 77.2	✓ Ro5	✓ Clean	`CCN(CC)CCNC(=O)c1c(c([nH]c1C)/C=C\2/c3cc(ccc3NC…`
CHEMBL196363 ChEMBL	P16234	10.10 ~0.1 nM	375.5 Da LogP 4.89 TPSA 92.9	✓ Ro5	✓ Clean	`Cc1cccc(NC(=O)Nc2ccc(-c3csc4ncnc(N)c34)cc2)c1`
CHEMBL3651664 ChEMBL	P15056	10.10 ~0.1 nM	467.0 Da LogP 4.36 TPSA 126.6	✓ Ro5	✓ Clean	`CCCS(=O)(=O)Nc1cc(Cl)cc(-c2[nH]c(C(C)(C)C)nc2-c…`
CHEMBL374044 ChEMBL	P17948	10.10 ~0.1 nM	375.4 Da LogP 4.90 TPSA 95.8	✓ Ro5	✓ Clean	`Cc1cc(NC(=O)Nc2ccc(-c3cccc4[nH]nc(N)c34)cc2)ccc…`
CHEMBL3912174 ChEMBL	P35968	10.10 ~0.1 nM	510.0 Da LogP 5.67 TPSA 109.9	2 viol.	✓ Clean	`COc1cc(C(=O)Nc2cccc(C(=O)c3ccc4c(/C=C/c5ccccn5)…`
CHEMBL5885861 ChEMBL	P04049	10.10 ~0.1 nM	495.6 Da LogP 3.38 TPSA 113.5	✓ Ro5	✓ Clean	`CCNc1nc(-c2cc(NC(=O)c3cccc(S(C)(=O)=O)c3)ccc2C)…`
CHEMBL5912922 ChEMBL	P04049	10.10 ~0.1 nM	513.6 Da LogP 3.09 TPSA 125.3	1 viol.	✓ Clean	`Cc1ccc(NC(=O)c2ccnc(C(C)(C)C#N)c2)cc1-c1cc(N2CC…`
CHEMBL5937628 ChEMBL	P04049	10.10 ~0.1 nM	532.5 Da LogP 3.89 TPSA 101.5	1 viol.	✓ Clean	`Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1nc2c(c(N3…`
CHEMBL4740241 ChEMBL	P04049	10.09 ~0.1 nM	440.5 Da LogP 4.04 TPSA 100.9	✓ Ro5	✓ Clean	`CNc1ncc2cc(-c3cc(NC(=O)NCCC(C)(C)C)c(F)cc3C)c(=…`
CHEMBL3904768 ChEMBL	P16234	10.05 ~0.1 nM	504.5 Da LogP 4.33 TPSA 93.3	1 viol.	✓ Clean	`Cn1nccc1-c1ccn2c(C(=O)Nc3cc(C(=O)NCc4ccc(F)c(F)…`
CHEMBL3959581 ChEMBL	P04049	10.05 ~0.1 nM	482.5 Da LogP 5.59 TPSA 67.4	1 viol.	✓ Clean	`C=C(C)c1cc(-c2cc(NC(=O)c3cccc(C(F)(F)F)c3)ccc2C…`
CHEMBL3982146 ChEMBL	P04049	10.05 ~0.1 nM	482.5 Da LogP 5.59 TPSA 67.3	1 viol.	✓ Clean	`C=C(C)c1cc(N2CCOCC2)nc(-c2cc(NC(=O)c3cccc(C(F)(…`
CHEMBL521562 ChEMBL	P15056	10.05 ~0.1 nM	388.5 Da LogP 4.21 TPSA 83.5	✓ Ro5	✓ Clean	`O/N=C1\CCc2cc(-c3cn([C@@H]4CCC[C@@H](O)C4)nc3-c…`
CHEMBL5808970 ChEMBL	P04049	10.05 ~0.1 nM	492.9 Da LogP 4.21 TPSA 76.5	✓ Ro5	✓ Clean	`Cn1cc(-c2cc(NC(=O)c3ccnc(C(F)(F)F)c3)ccc2Cl)cc(…`
CHEMBL5917557 ChEMBL	P04049	10.05 ~0.1 nM	474.6 Da LogP 3.79 TPSA 96.8	✓ Ro5	✓ Clean	`Cc1ccc(NC(=O)c2ccnc(C3CC3)c2)cc1-c1cc(OCCO)nc(N…`
DXH ChEMBL	P09619	10.05 ~0.1 nM	503.5 Da LogP 5.75 TPSA 97.6	2 viol.	✓ Clean	`Cc1ccc(cc1Nc2c3cnn(c3nc(n2)c4cccnc4)C)C(=O)Nc5c…`
CHEMBL2180604 ChEMBL	P35968	10.03 ~0.1 nM	445.5 Da LogP 3.47 TPSA 115.4	✓ Ro5	✓ Clean	`Cc1cc(C(=O)Nc2cc(Oc3ccc4nc(NC(=O)C5CC5)cn4n3)cc…`
CHEMBL256961 ChEMBL	P36888	10.03 ~0.1 nM	327.8 Da LogP 3.21 TPSA 54.2	✓ Ro5	✓ Clean	`Clc1ccc2ncc(-c3cccc(NC4CCCNC4)n3)n2c1`
CHEMBL3894732 ChEMBL	P35968	10.03 ~0.1 nM	483.5 Da LogP 6.09 TPSA 103.5	1 viol.	✓ Clean	`O=C(c1cccc(NC(=O)c2cccc3[nH]ccc23)c1)c1ccc2c(/C…`
5SF ChEMBL	P35918	10.00 ~0.1 nM	446.6 Da LogP 4.18 TPSA 77.3	✓ Ro5	✓ Clean	`CC(C)NCCN(c1ccc2c(c1)nc(cn2)c3cnn(c3)C)c4cc(cc(…`
AXI ChEMBL	P35916	10.00 ~0.1 nM	386.5 Da LogP 4.64 TPSA 70.7	✓ Ro5	✓ Clean	`CNC(=O)c1ccccc1Sc2ccc3c(c2)[nH]nc3/C=C/c4ccccn4`
CHEMBL1993996 ChEMBL	P17948	10.00 ~0.1 nM	393.4 Da LogP 5.04 TPSA 95.8	1 viol.	✓ Clean	`Cc1cc(NC(=O)Nc2ccc(-c3c(F)ccc4[nH]nc(N)c34)cc2)…`
CHEMBL2151411 ChEMBL	Q05655	10.00 ~0.1 nM	452.5 Da LogP 2.74 TPSA 94.2	✓ Ro5	✓ Clean	`Cc1cccc2c(C3=C(c4nc(N5CCN(C)CC5)nc5ccccc45)C(=O…`
CHEMBL3408945 ChEMBL	O00444	10.00 ~0.1 nM	520.6 Da LogP 4.98 TPSA 70.7	1 viol.	✓ Clean	`COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(/C=C/c4ccc(CN…`
CHEMBL3651662 ChEMBL	P15056	10.00 ~0.1 nM	520.9 Da LogP 4.86 TPSA 126.6	1 viol.	✓ Clean	`Nc1nccc(-c2nc(C3CC3)[nH]c2-c2cc(Cl)cc(NS(=O)(=O…`
CHEMBL3752213 ChEMBL	P15056	10.00 ~0.1 nM	522.6 Da LogP 4.50 TPSA 118.7	1 viol.	✓ Clean	`CCCS(=O)(=O)Nc1ccc(F)c(-c2cc3cnc(NC[C@H](C)NC(=…`
CHEMBL3891135 ChEMBL	P35968	10.00 ~0.1 nM	448.5 Da LogP 4.64 TPSA 116.4	✓ Ro5	✓ Clean	`Cc1cc(C(=O)Nc2cccc(C(=O)c3ccc4c(/C=C/c5ccccn5)n…`
CHEMBL3907015 ChEMBL	P04049	10.00 ~0.1 nM	451.5 Da LogP 3.55 TPSA 88.6	✓ Ro5	✓ Clean	`Cc1ccc(NC(=O)c2cccc(S(C)(=O)=O)c2)cc1-c1ccnc(N2…`
CHEMBL3928030 ChEMBL	P04049	10.00 ~0.1 nM	508.5 Da LogP 4.75 TPSA 85.2	1 viol.	✓ Clean	`Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cc(N2CCOC…`
CHEMBL3929689 ChEMBL	P04049	10.00 ~0.1 nM	582.5 Da LogP 4.05 TPSA 143.3	1 viol.	✓ Clean	`Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc(OCCOP(…`
CHEMBL3939307 ChEMBL	P17948	10.00 ~0.1 nM	388.5 Da LogP 4.25 TPSA 70.7	✓ Ro5	✓ Clean	`CNC(=O)c1ccccc1Sc1ccc2c(CCc3ccccn3)n[nH]c2c1`
CHEMBL3952506 ChEMBL	P04049	10.00 ~0.1 nM	592.5 Da LogP 4.53 TPSA 143.3	1 viol.	✓ Clean	`Cc1ccc(NC(=O)c2ccnc(C(C)(F)F)c2)cc1-c1cc(OCCOP(…`
CHEMBL3956654 ChEMBL	P04049	10.00 ~0.1 nM	442.4 Da LogP 4.56 TPSA 67.4	✓ Ro5	✓ Clean	`Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cc(N2CCOC…`
CHEMBL3966766 ChEMBL	P04049	10.00 ~0.1 nM	496.5 Da LogP 4.46 TPSA 87.4	✓ Ro5	✓ Clean	`Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cc(N2CCOC…`
CHEMBL3972141 ChEMBL	P04049	10.00 ~0.1 nM	520.5 Da LogP 3.96 TPSA 101.5	1 viol.	✓ Clean	`Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cc(N2CCOC…`
CHEMBL3976881 ChEMBL	P04049	10.00 ~0.1 nM	503.6 Da LogP 2.84 TPSA 96.0	1 viol.	✓ Clean	`Cc1ccc(NC(=O)c2cncc(N(C)C)c2)cc1-c1cc(N2CCOCC2)…`
CHEMBL3984282 ChEMBL	P04049	10.00 ~0.1 nM	541.5 Da LogP 3.92 TPSA 96.9	1 viol.	✓ Clean	`Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cc(N2CCOC…`
CHEMBL4513768 ChEMBL	P36888	10.00 ~0.1 nM	418.0 Da LogP 3.61 TPSA 70.1	✓ Ro5	✓ Clean	`CCN1CCN(c2cc(Nc3ncc(-c4ccncc4)s3)nc(C)n2)CC1.Cl`
CHEMBL4864449 ChEMBL	P36888	10.00 ~0.1 nM	413.5 Da LogP 3.43 TPSA 90.0	✓ Ro5	Alert	`CC(=O)N1CCN(c2ccc(Nc3nccc(-c4c[nH]c5ncccc45)n3)…`
CHEMBL4870188 ChEMBL	P36888	10.00 ~0.1 nM	427.5 Da LogP 3.82 TPSA 90.0	✓ Ro5	✓ Clean	`CC(=O)N1CCCN(c2cccc(Nc3nccc(-c4c[nH]c5ncccc45)n…`
CHEMBL526507 ChEMBL	P09619	10.00 ~0.1 nM	507.6 Da LogP 3.34 TPSA 123.1	1 viol.	✓ Clean	`CN1CCN(c2ccc3[nH]c(-c4c(N)c5cc(C(=O)NCc6ccccc6)…`
CHEMBL5268237 ChEMBL	P36888	10.00 ~0.1 nM	465.5 Da LogP 3.19 TPSA 103.3	✓ Ro5	✓ Clean	`CNC(=O)[C@@]1(N)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c…`
CHEMBL5287468 ChEMBL	P15056	10.00 ~0.1 nM	334.4 Da LogP 2.73 TPSA 83.5	✓ Ro5	✓ Clean	`OCCn1cc(-c2ccc3c(c2)CC/C3=N/O)c(-c2ccncc2)n1`
CHEMBL5740520 ChEMBL	P04049	10.00 ~0.1 nM	453.5 Da LogP 4.39 TPSA 63.6	✓ Ro5	✓ Clean	`Cc1ccc(NC(=O)c2cccc(C(F)F)c2)cc1-c1cc(N2CCOCC2)…`
CHEMBL5768029 ChEMBL	P04049	10.00 ~0.1 nM	468.5 Da LogP 4.88 TPSA 76.6	✓ Ro5	✓ Clean	`CCOc1nnc(-c2cc(NC(=O)c3cccc(C(F)F)c3)ccc2C)cc1N…`
CHEMBL5768457 ChEMBL	P04049	10.00 ~0.1 nM	514.6 Da LogP 3.81 TPSA 101.5	1 viol.	✓ Clean	`Cc1ccc(NC(=O)c2cccc(C(F)F)c2)cc1-c1nc2c(c(N3CCO…`
CHEMBL5772954 ChEMBL	P04049	10.00 ~0.1 nM	479.5 Da LogP 3.70 TPSA 97.5	✓ Ro5	✓ Clean	`Cc1ncc(NC(=O)c2ccnc(C(C)(F)F)c2)cc1-c1cc(N2CCOC…`
CHEMBL5801973 ChEMBL	P04049	10.00 ~0.1 nM	432.5 Da LogP 3.41 TPSA 76.5	✓ Ro5	✓ Clean	`CCc1cc(C(=O)Nc2ccc(C)c(-c3cc(N4CCOCC4)n(C)c(=O)…`
CHEMBL5829780 ChEMBL	P04049	10.00 ~0.1 nM	485.5 Da LogP 4.63 TPSA 70.6	✓ Ro5	✓ Clean	`Cc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cnc(N(C)C…`
CHEMBL5831664 ChEMBL	P04049	10.00 ~0.1 nM	496.5 Da LogP 4.45 TPSA 85.2	✓ Ro5	✓ Clean	`Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1nc(N2CCOC…`
CHEMBL5862003 ChEMBL	P04049	10.00 ~0.1 nM	462.5 Da LogP 5.34 TPSA 58.9	1 viol.	✓ Clean	`Cc1ccc(NC(=O)c2cccc(C(F)F)c2)cc1-c1cc(N2CCOCC2)…`
CHEMBL5870489 ChEMBL	P04049	10.00 ~0.1 nM	470.5 Da LogP 2.79 TPSA 113.1	✓ Ro5	✓ Clean	`Cc1ccc(NC(=O)c2ccnc(C3(C#N)CC3)c2)cc1-c1cc(N2CC…`
CHEMBL5941581 ChEMBL	P04049	10.00 ~0.1 nM	467.5 Da LogP 5.48 TPSA 63.7	1 viol.	✓ Clean	`CCOc1ncc(-c2cc(NC(=O)c3cccc(C(F)F)c3)ccc2C)cc1N…`
CHEMBL5966098 ChEMBL	P04049	10.00 ~0.1 nM	482.5 Da LogP 4.44 TPSA 76.5	✓ Ro5	✓ Clean	`CCn1c(N2CCOCC2)cc(-c2cc(NC(=O)c3ccnc(C(C)(F)F)c…`
CHEMBL6025398 ChEMBL	P04049	10.00 ~0.1 nM	481.5 Da LogP 5.04 TPSA 83.1	1 viol.	✓ Clean	`Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1nc(N2CCOC…`
CHEMBL6039326 ChEMBL	P04049	10.00 ~0.1 nM	543.5 Da LogP 4.51 TPSA 98.7	1 viol.	✓ Clean	`Cc1ccc(NC(=O)c2cc(C(F)(F)F)ccn2)cc1-c1cc(N2CCOC…`

Ligand	Tanimoto	MW · LogP · TPSA	Lipinski	PAINS	SMILES
ZINC100006706 ZINC	1.000	362.4 Da LogP 1.60 TPSA 113.3	✓ Ro5	✓ Clean	`COc1cc(O)c2c(c1)/C=C\C[C@H](O)[C@H](O)C(=O)/C=C…`
ZINC100006936 ZINC	1.000	466.5 Da LogP 4.35 TPSA 69.5	✓ Ro5	✓ Clean	`CN[C@@H]1C[C@@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3…`
ZINC100091176 ZINC	1.000	362.4 Da LogP 1.60 TPSA 113.3	✓ Ro5	✓ Clean	`COc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)C(=O)/C=C…`
ZINC100493382 ZINC	1.000	449.5 Da LogP 3.90 TPSA 113.1	✓ Ro5	✓ Clean	`O=C1Nc2ccc3ncsc3c2/C1=C\Nc1ccc(S(=O)(=O)Nc2cccc…`
ZINC103133001 ZINC	1.000	466.5 Da LogP 4.35 TPSA 69.5	✓ Ro5	✓ Clean	`CN[C@H]1C[C@@H]2O[C@@](C)([C@H]1OC)n1c3ccccc3c3…`
ZINC11616882 ZINC	1.000	386.5 Da LogP 4.64 TPSA 70.7	✓ Ro5	✓ Clean	`CNC(=O)c1ccccc1Sc1ccc2c(/C=C\c3ccccn3)n[nH]c2c1`
ZINC11617039 ZINC	1.000	437.5 Da LogP 3.14 TPSA 119.0	✓ Ro5	✓ Clean	`Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1S(…`
ZINC12404521 ZINC	1.000	310.4 Da LogP 3.14 TPSA 82.2	✓ Ro5	✓ Clean	`Cc1[nH]c(/C=C2/C(=O)Nc3ccccc32)c(C)c1CCC(=O)O`
ZINC12501080 ZINC	1.000	409.4 Da LogP 1.65 TPSA 103.6	✓ Ro5	✓ Clean	`Cn1cc(C2=C(c3cccc(NC[C@@H](O)CO)c3)C(=O)NC2=O)c…`
ZINC12501465 ZINC	1.000	466.5 Da LogP 4.35 TPSA 69.5	✓ Ro5	✓ Clean	`CN[C@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3…`
ZINC13309321 ZINC	1.000	334.4 Da LogP 2.12 TPSA 107.2	✓ Ro5	✓ Clean	`C[C@@H]1C/C=C/[C@H](O)[C@H](O)CC/C=C/c2cc(O)cc(…`
ZINC13309323 ZINC	1.000	334.4 Da LogP 2.12 TPSA 107.2	✓ Ro5	✓ Clean	`C[C@H]1C/C=C/[C@H](O)[C@H](O)CC/C=C/c2cc(O)cc(O…`
ZINC13309325 ZINC	1.000	334.4 Da LogP 2.12 TPSA 107.2	✓ Ro5	✓ Clean	`C[C@@H]1C/C=C/[C@@H](O)[C@H](O)CC/C=C/c2cc(O)cc…`
ZINC13309327 ZINC	1.000	334.4 Da LogP 2.12 TPSA 107.2	✓ Ro5	✓ Clean	`C[C@H]1C/C=C/[C@@H](O)[C@H](O)CC/C=C/c2cc(O)cc(…`
ZINC13673696 ZINC	1.000	398.5 Da LogP 3.33 TPSA 77.2	✓ Ro5	✓ Clean	`CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2/C(=O)Nc3ccc(F)…`
ZINC14415571 ZINC	1.000	334.4 Da LogP 2.12 TPSA 107.2	✓ Ro5	✓ Clean	`C[C@@H]1C/C=C/[C@@H](O)[C@@H](O)CC/C=C/c2cc(O)c…`
ZINC14415575 ZINC	1.000	334.4 Da LogP 2.12 TPSA 107.2	✓ Ro5	✓ Clean	`C[C@@H]1C/C=C/[C@H](O)[C@@H](O)CC/C=C/c2cc(O)cc…`
ZINC14852066 ZINC	1.000	362.4 Da LogP 1.60 TPSA 113.3	✓ Ro5	✓ Clean	`COc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)C(=O)/C=C…`
ZINC14951647 ZINC	1.000	474.6 Da LogP 2.64 TPSA 93.8	✓ Ro5	✓ Clean	`CO[C@H](C(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC…`
ZINC1771591524 ZINC	1.000	230.3 Da LogP 2.99 TPSA 32.7	✓ Ro5	✓ Clean	`CC(C)(C)C(=O)N1N=CC[C@@H]1c1ccccc1`
ZINC1771591525 ZINC	1.000	230.3 Da LogP 2.99 TPSA 32.7	✓ Ro5	✓ Clean	`CC(C)(C)C(=O)N1N=CC[C@H]1c1ccccc1`
ZINC1771591528 ZINC	1.000	479.5 Da LogP 3.89 TPSA 116.1	✓ Ro5	✓ Clean	`COCCOc1cc(F)c2c(Nc3ccc(NC(=O)Cn4cc(C(C)C)nn4)cc…`
ZINC1857623622 ZINC	1.000	398.5 Da LogP 3.33 TPSA 77.2	✓ Ro5	✓ Clean	`CCN(CC)CCNC(=O)c1c(C)[nH]c(C=C2C(=O)Nc3ccc(F)cc…`
ZINC1857624185 ZINC	1.000	310.4 Da LogP 3.14 TPSA 82.2	✓ Ro5	✓ Clean	`Cc1[nH]c(C=C2C(=O)Nc3ccccc32)c(C)c1CCC(=O)O`
ZINC20149036 ZINC	1.000	449.5 Da LogP 3.90 TPSA 113.1	✓ Ro5	✓ Clean	`O=C1Nc2ccc3ncsc3c2/C1=C/Nc1ccc(S(=O)(=O)Nc2cccc…`
ZINC22708 ZINC	1.000	319.4 Da LogP 1.92 TPSA 62.3	✓ Ro5	✓ Clean	`Cc1cncc2cccc(S(=O)(=O)N3CCCNC[C@H]3C)c12`
ZINC2382315716 ZINC	1.000	493.6 Da LogP 5.00 TPSA 94.1	✓ Ro5	✓ Clean	`O=C(N[C@@H](c1ccccn1)C1CC1)c1ccc2[nH]nc(-c3ccc(…`
ZINC23894 ZINC	1.000	293.3 Da LogP 3.24 TPSA 88.0	✓ Ro5	✓ Clean	`O=C1Cc2c([nH]c3ccc([N+](=O)[O-])cc23)-c2ccccc2N1`
ZINC253683394 ZINC	1.000	362.4 Da LogP 1.60 TPSA 113.3	✓ Ro5	✓ Clean	`COc1cc(O)c2c(c1)C=CC[C@H](O)[C@H](O)C(=O)C=CC[C…`
ZINC299816714 ZINC	1.000	334.4 Da LogP 2.12 TPSA 107.2	✓ Ro5	✓ Clean	`C[C@@H]1CC=C[C@@H](O)[C@@H](O)CCC=Cc2cc(O)cc(O)…`
ZINC37866067 ZINC	1.000	276.3 Da LogP 4.49 TPSA 37.9	✓ Ro5	✓ Clean	`COc1ccc2[nH]c3c(C)c4ccncc4c(C)c3c2c1`
ZINC3814434 ZINC	1.000	466.5 Da LogP 4.35 TPSA 69.5	✓ Ro5	✓ Clean	`CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c…`
ZINC3816287 ZINC	1.000	386.5 Da LogP 4.64 TPSA 70.7	✓ Ro5	✓ Clean	`CNC(=O)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1`
ZINC3820043 ZINC	1.000	443.6 Da LogP 3.92 TPSA 78.4	✓ Ro5	✓ Clean	`CC1(COc2ccc3c(c2)ncn3-c2ccc3cccc(N4CCC(N)CC4)c3…`
ZINC38226716 ZINC	1.000	460.6 Da LogP 3.76 TPSA 105.1	✓ Ro5	✓ Clean	`CN(C)CC(=O)N1CCC(c2ccc(NC(=O)c3nc(C#N)c[nH]3)c(…`
ZINC3834032 ZINC	1.000	310.4 Da LogP 3.14 TPSA 82.2	✓ Ro5	✓ Clean	`Cc1[nH]c(/C=C2\C(=O)Nc3ccccc32)c(C)c1CCC(=O)O`
ZINC3873925 ZINC	1.000	466.5 Da LogP 4.35 TPSA 69.5	✓ Ro5	✓ Clean	`CN[C@@H]1C[C@H]2O[C@@](C)([C@H]1OC)n1c3ccccc3c3…`
ZINC3873925 ZINC	1.000	466.5 Da LogP 4.35 TPSA 69.5	✓ Ro5	✓ Clean	`CN[C@@H]1C[C@H]2O[C@@](C)([C@H]1OC)n1c3ccccc3c3…`
ZINC38995988 ZINC	1.000	381.4 Da LogP 2.07 TPSA 111.0	✓ Ro5	✓ Clean	`O=C(Nc1c[nH]nc1-c1nc2cc(CN3CCOCC3)ccc2[nH]1)NC1…`
ZINC3964325 ZINC	1.000	398.5 Da LogP 3.33 TPSA 77.2	✓ Ro5	✓ Clean	`CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)…`
ZINC4095791 ZINC	1.000	466.5 Da LogP 4.35 TPSA 69.5	✓ Ro5	✓ Clean	`CN[C@H]1C[C@H]2O[C@@](C)([C@H]1OC)n1c3ccccc3c3c…`
ZINC43207851 ZINC	1.000	306.4 Da LogP 3.47 TPSA 83.2	✓ Ro5	✓ Clean	`N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1`
ZINC5615681 ZINC	1.000	466.5 Da LogP 4.35 TPSA 69.5	✓ Ro5	✓ Clean	`CN[C@H]1C[C@@H]2O[C@](C)([C@H]1OC)n1c3ccccc3c3c…`
ZINC585660597 ZINC	1.000	334.4 Da LogP 2.12 TPSA 107.2	✓ Ro5	✓ Clean	`C[C@@H]1CC=C[C@H](O)[C@H](O)CCC=Cc2cc(O)cc(O)c2…`
ZINC585660598 ZINC	1.000	334.4 Da LogP 2.12 TPSA 107.2	✓ Ro5	✓ Clean	`C[C@@H]1CC=C[C@@H](O)[C@H](O)CCC=Cc2cc(O)cc(O)c…`
ZINC585660599 ZINC	1.000	334.4 Da LogP 2.12 TPSA 107.2	✓ Ro5	✓ Clean	`C[C@@H]1CC=C[C@H](O)[C@@H](O)CCC=Cc2cc(O)cc(O)c…`
ZINC5932684 ZINC	1.000	409.4 Da LogP 1.65 TPSA 103.6	✓ Ro5	✓ Clean	`Cn1cc(C2=C(c3cccc(NC[C@H](O)CO)c3)C(=O)NC2=O)c2…`
ZINC63298059 ZINC	1.000	451.6 Da LogP 2.51 TPSA 99.4	✓ Ro5	Alert	`Cc1cc(Nc2ncc(F)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=…`
ZINC63539381 ZINC	1.000	306.4 Da LogP 3.47 TPSA 83.2	✓ Ro5	✓ Clean	`N#CC[C@@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1`
ZINC6718723 ZINC	1.000	474.6 Da LogP 2.64 TPSA 93.8	✓ Ro5	✓ Clean	`CO[C@@H](C(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)C…`

Cross-references

External database identifiers grouped by category.

Structure

PDB1PKG
PDB1T45
PDB1T46
PDB2E9W
PDB2EC8
PDB2IUH
PDB2VIF
PDB3G0E
PDB3G0F
PDB4HVS
PDB4K94
PDB4K9E
PDB4PGZ
PDB4U0I
PDB6GQJ
PDB6GQK
PDB6GQL
PDB6GQM
PDB6HH1
PDB6ITT
PDB6ITV
PDB6KLA
PDB6MOB
PDB6XV9
PDB6XVA
PDB6XVB
PDB7KHG
PDB7KHJ
PDB7KHK
PDB7ZW8
PDB7ZY6
PDB8DFM
PDB8DFP
PDB8DFQ
PDB8PQ9
PDB8PQA
PDB8PQB
PDB8PQC
PDB8PQD
PDB8PQE
PDB8PQF
PDB8PQG
PDB8S13
PDB8S14
PDB8S15
PDB8S16
PDB8S17
PDB8S18
PDB8S19
PDB8S1A
PDB8S1B
PDBsum1PKG
PDBsum1T45
PDBsum1T46
PDBsum2E9W
PDBsum2EC8
PDBsum2IUH
PDBsum2VIF
PDBsum3G0E
PDBsum3G0F
PDBsum4HVS
PDBsum4K94
PDBsum4K9E
PDBsum4PGZ
PDBsum4U0I
PDBsum6GQJ
PDBsum6GQK
PDBsum6GQL
PDBsum6GQM
PDBsum6HH1
PDBsum6ITT
PDBsum6ITV
PDBsum6KLA
PDBsum6MOB
PDBsum6XV9
PDBsum6XVA
PDBsum6XVB
PDBsum7KHG
PDBsum7KHJ
PDBsum7KHK
PDBsum7ZW8
PDBsum7ZY6
PDBsum8DFM
PDBsum8DFP
PDBsum8DFQ
PDBsum8PQ9
PDBsum8PQA
PDBsum8PQB
PDBsum8PQC
PDBsum8PQD
PDBsum8PQE
PDBsum8PQF
PDBsum8PQG
PDBsum8S13
PDBsum8S14
PDBsum8S15
PDBsum8S16
PDBsum8S17
PDBsum8S18
PDBsum8S19
PDBsum8S1A
PDBsum8S1B
AlphaFoldDBP10721
EMDBEMD-27408
EMDBEMD-27410
EMDBEMD-27411
SMRP10721

Family & domains

CDDcd00096
CDDcd05860
CDDcd05104
Gene3D2.60.40.10
Gene3D3.30.200.20
Gene3D1.10.510.10
InterProIPR007110
InterProIPR036179
InterProIPR013783
InterProIPR003599
InterProIPR003598
InterProIPR013151
InterProIPR011009
InterProIPR000719
InterProIPR017441
InterProIPR050122
InterProIPR027263
InterProIPR001245
InterProIPR008266
InterProIPR020635
InterProIPR001824
PANTHERPTHR24416:SF46
PANTHERPTHR24416
PfamPF00047
PfamPF07714
PIRSFPIRSF500951
PIRSFPIRSF000615
SMARTSM00409
SMARTSM00408
SMARTSM00219
SUPFAMSSF48726
SUPFAMSSF56112
PROSITEPS50835
PROSITEPS00107
PROSITEPS50011
PROSITEPS00109
PROSITEPS00240

Sequence

EMBLX06182
EMBLX69301
EMBLX69302
EMBLX69303
EMBLX69304
EMBLX69305
EMBLX69306
EMBLX69307
EMBLX69308
EMBLX69309
EMBLX69310
EMBLX69311
EMBLX69312
EMBLX69313
EMBLX69314
EMBLX69315
EMBLX69316
EMBLU63834
EMBLU63834
EMBLGU983671
EMBLHM015525
EMBLHM015526
EMBLAK304031
EMBLAC006552
EMBLAC092545
EMBLBC071593
EMBLEU826594
EMBLS67773
CCDSCCDS3496.1
CCDSCCDS47058.1
PIRS01426
RefSeqNP_000213.1
RefSeqNP_001087241.1

Genome annotation

EnsemblENST00000288135.6
EnsemblENST00000687295.1
GeneID3815
KEGGhsa:3815
MANE-SelectENST00000288135.6
UCSCuc010igr.4
GenomeRNAi3815

Organism databases

CTD3815
DisGeNET3815
GeneCardsKIT
HGNCHGNC:6342
MIM154800
MIM164920
MIM172800
MIM273300
MIM601626
MIM606764

Expression

BgeeENSG00000157404

Phylogenomics

eggNOGKOG0200
GeneTreeENSGT00940000155626
HOGENOMCLU_000288_49_0_1
InParanoidP10721
OMAANEECEW
OrthoDB6077854at2759
PhylomeDBP10721

Proteomic

jPOSTP10721
MassIVEP10721
PaxDb9606-ENSP00000288135
ProteomicsDB52640
ProteomicsDB52641

Other

BioGRID110015
CORUMP10721
DIPDIP-1055N
FunCoupP10721
IntActP10721
MINTP10721
STRING9606.ENSP00000288135
BindingDBP10721
ChEMBLCHEMBL1936
DrugBankDB12742
DrugBankDB09103
DrugBankDB15233
DrugBankDB18041
DrugBankDB01254
DrugBankDB12147
DrugBankDB11741
DrugBankDB12010
DrugBankDB00619
DrugBankDB17140
DrugBankDB09078
DrugBankDB06080
DrugBankDB06595
DrugBankDB05575
DrugBankDB04868
DrugBankDB05913
DrugBankDB06589
DrugBankDB08339
DrugBankDB12978
DrugBankDB01962
DrugBankDB08901
DrugBankDB08896
DrugBankDB14840
DrugBankDB06436
DrugBankDB00398
DrugBankDB01268
DrugBankDB11800
DrugBankDB05146
DrugCentralP10721
GuidetoPHARMACOLOGY1805
CarbonylDBP10721
GlyConnect1492
GlyCosmosP10721
GlyGenP10721
iPTMnetP10721
PhosphoSitePlusP10721
BioMutaKIT
DMDM125472
CPTACCPTAC-3066
CPTACCPTAC-3067
PeptideAtlasP10721
PumbaP10721
ABCDP10721
Antibodypedia1392
DNASU3815
AGRHGNC:6342
CIViC3815
ClinPGxPA30128
HPAENSG00000157404
MalaCardsKIT
OpenTargetsENSG00000157404
Orphanet566393
Orphanet98834
Orphanet98829
Orphanet102724
Orphanet280785
Orphanet566396
Orphanet79455
Orphanet44890
Orphanet158778
Orphanet158772
Orphanet2884
Orphanet158769
Orphanet280794
Orphanet158775
Orphanet98849
Orphanet90389
Orphanet842
Orphanet158766
VEuPathDBHostDB:ENSG00000157404
PAN-GOP10721
BRENDA2.7.10.1
PathwayCommonsP10721
ReactomeR-HSA-1257604
ReactomeR-HSA-1433557
ReactomeR-HSA-1433559
ReactomeR-HSA-2219530
ReactomeR-HSA-5673001
ReactomeR-HSA-6811558
ReactomeR-HSA-8866910
ReactomeR-HSA-9669914
ReactomeR-HSA-9669917
ReactomeR-HSA-9669921
ReactomeR-HSA-9669924
ReactomeR-HSA-9669926
ReactomeR-HSA-9669929
ReactomeR-HSA-9669933
ReactomeR-HSA-9669934
ReactomeR-HSA-9669935
ReactomeR-HSA-9669936
ReactomeR-HSA-9670439
ReactomeR-HSA-9680187
ReactomeR-HSA-9856649
SignaLinkP10721
SIGNORP10721
AgoraENSG00000157404
BioGRID-ORCS3815
CD-CODE91857CE7
ChiTaRSKIT
EvolutionaryTraceP10721
GeneWikiCD117
PharosP10721
PROPR:P10721
ProteomesUP000005640
RNActP10721
GOGO:0001669
GOGO:0005911
GOGO:0009898
GOGO:0009897
GOGO:0005615
GOGO:0001650
GOGO:0005886
GOGO:0043235
GOGO:0005524
GOGO:0019955
GOGO:0019838
GOGO:0046872
GOGO:0002020
GOGO:0042803
GOGO:0004713
GOGO:0042169
GOGO:0005020
GOGO:0004714
GOGO:0030036
GOGO:0030183
GOGO:0060326
GOGO:0016477
GOGO:0019221
GOGO:0050910
GOGO:0048565
GOGO:0035234
GOGO:0035162
GOGO:0050673
GOGO:0030218
GOGO:0038162
GOGO:0038093
GOGO:0008354
GOGO:0006687
GOGO:0002244
GOGO:0035701
GOGO:0030097
GOGO:0002327
GOGO:0006954
GOGO:0035556
GOGO:0038109
GOGO:0030032
GOGO:0002320
GOGO:0008584
GOGO:0002551
GOGO:0043303
GOGO:0060374
GOGO:0070662
GOGO:0035855
GOGO:0097326
GOGO:0030318
GOGO:0097324
GOGO:0002318
GOGO:0051093
GOGO:0043069
GOGO:2000242
GOGO:0001541
GOGO:0043473
GOGO:0030335
GOGO:0008284
GOGO:1904343
GOGO:0002732
GOGO:0051091
GOGO:0048170
GOGO:0043410
GOGO:0032765
GOGO:0070668
GOGO:0045747
GOGO:0051897
GOGO:0031274
GOGO:0120072
GOGO:0046427
GOGO:1904349
GOGO:0042531
GOGO:1905065
GOGO:0046777
GOGO:1904251
GOGO:0042127
GOGO:0008360
GOGO:0046686
GOGO:0007165
GOGO:0035019
GOGO:0007286
GOGO:0007283
GOGO:0048863
GOGO:0019827
GOGO:0030217
GOGO:0043586
GOGO:0008542
DisProtDP02247
FunFam1.10.510.10:FF:000177
FunFam2.60.40.10:FF:000422
FunFam2.60.40.10:FF:000429
FunFam2.60.40.10:FF:000469
FunFam2.60.40.10:FF:000544
FunFam2.60.40.10:FF:000815
FunFam3.30.200.20:FF:000025