Protein profile

PA1671

serine-threonine kinase Stk1

Genome: NC_002516.2

Gene: PA1671 stk1 Structure source: AlphaFold UniProt Q9I354

Export view

Amino acids 329

Annotations 4

Features 15

PDB binders 3

Druggability 0.693

Overview

Basic information about this protein and its source genome.

Accession: PA1671
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA1671 stk1
Status: annotated
Amino acids: 329
Structure source: AlphaFold

GO:0005524 Binding to ATP, adenosine 5'-triphosphate, a universally important coenzyme and enzyme regulator. GO:0004672 Catalysis of the phosphorylation of an amino acid residue in a protein, usually according to the reaction: a protein + ATP = a phosphoprotein + ADP. GO:0033103 The process in which proteins are transferred into the extracellular milieu or directly into host cells by the type VI secretion system. Proteins secreted by this system do not require an N-terminal signal sequence. GO:0006468 The process of introducing a phosphate group on to a protein.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 35.714
Human E-value: 1.91e-15
Gut microbiome off-target: hit
Essential (DEG): N
Localization: Unknown

Selected Druggability evidence

Selected Druggability is the FPocket score chosen for ranking using the curated structure priority. The 3D viewer may show a different loaded structure, so its visible pockets can differ.

FPocket 0.693

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

MNEPLSSLELLPEEEGGANLTYFAFAAPTASAPDLPAVLPGPLPDVLSGRYRLERMLGAGGMGTVYRARDLLHEQFGDPAPLVALKLLNESVAESPDASALLYSEFALTRRLRHPNVVRLFTFDVDTACQRAYIVMELMPGLPLDRLLCERPEGLPWSELSAIARPLLDVLAYVHEQGVLHGDLKPSNVMLGEEGVRLFDFGLGQAQAGILDGLPQLSRGRIDAWTPGYAAPELLEGAPLSPAADLYALACVLYELADGRHPFRRLPSNQAREQGLERQLRAPRHLPRRCWPALRTALSLDPERRCIGVRELQEALGARRSWLAGVLAR

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

4 GO

Gene Ontology (GO)

GO:0005524 Binding to ATP, adenosine 5'-triphosphate, a universally important coenzyme and enzyme regulator.
GO:0004672 Catalysis of the phosphorylation of an amino acid residue in a protein, usually according to the reaction: a protein + ATP = a phosphoprotein + ADP.
GO:0033103 The process in which proteins are transferred into the extracellular milieu or directly into host cells by the type VI secretion system. Proteins secreted by this system do not require an N-terminal signal sequence.
GO:0006468 The process of introducing a phosphate group on to a protein.

Sequence Features

Domain/signature hits from InterPro and related databases.

15 records

Show feature table

Start	End	DB	Term	Name
142	322	Gene3D	G3DSA:1.10.510.10	Transferase(Phosphotransferase) domain 1
49	305	PANTHER	PTHR43671	SERINE/THREONINE-PROTEIN KINASE NEK
15	141	Gene3D	G3DSA:3.30.200.20	Phosphorylase Kinase; domain 1
39	307	SUPERFAMILY	SSF56112	Protein kinase-like (PK-like)
39	307	InterPro	IPR011009	Protein kinase-like domain superfamily
51	323	SMART	SM00220	serkin_6
51	323	InterPro	IPR000719	Protein kinase domain
179	191	ProSitePatterns	PS00108	Serine/Threonine protein kinases active-site signature.
179	191	InterPro	IPR008271	Serine/threonine-protein kinase, active site
51	305	Pfam	PF00069	Protein kinase domain
51	305	InterPro	IPR000719	Protein kinase domain
51	323	ProSiteProfiles	PS50011	Protein kinase domain profile.
50	316	CDD	cd14014	STKc_PknB_like
57	86	ProSitePatterns	PS00107	Protein kinases ATP-binding region signature.
57	86	InterPro	IPR017441	Protein kinase, ATP binding site

3D Structure

Selected loaded structure. Experimental PDB entries may cover only a portion of the sequence; predicted models typically cover the full protein.

Loading 3D structure...

Legend High Medium Low

Structural evidence

0 + 1

Experimental PDB entries and predicted models. Click Switch to display a different structure in the viewer.

Entry	Method	Resolution	Chain	Coverage	Links	Status
AlphaFold PA1671	AlphaFold	—	—	full sequence	—	Viewing

Pocket details FPocket · P2Rank — toggle visibility and zoom from here, or open full viewer

Pockets (FPOCKET)

Showing top-ranked FPocket candidates by druggability. Druggability is color-coded: high (0.7 or higher), medium (0.4 to 0.69), low (below 0.4).

FPOCKET	Sticks	Spheres	Surfaces	Druggability	Labels	Zoom	Positions
2				0.693
1				0.378

Ligand evidence

Ligands grouped by evidence source. PDB ligands keep the source crystal visible, and loaded crystals can be opened directly in the structure viewer.

153 records

Highest-confidence structural evidence: ligands co-crystallized with this exact protein. If the source PDB is loaded in TPW, use Open crystal to inspect it in the structure viewer.

No PDB structure with a co-crystallized ligand found for this exact protein.

Structural evidence inferred from similar proteins. The source crystal indicates where the ligand was observed; the UniProt column identifies the homologous protein carrying that ligand.

Ligand	Source crystal	UniProt (homolog)	MW · LogP · TPSA	Lipinski	PAINS	SMILES
0BD	6B2Q	P9WI83	468.5 Da LogP -1.91 TPSA 178.5	2 viol.	✓ Clean	`CC(C)CC(CC(C)C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H]…`
5RC	5ES1	Q96L34	473.5 Da LogP 4.28 TPSA 85.3	✓ Ro5	✓ Clean	`CCc1c(cc(s1)C(=O)N[C@@H]2[C@@H](CCCC2(F)F)N)c3c…`
F8Z	6GR8	Q9UQB9	590.7 Da LogP 4.42 TPSA 121.8	1 viol.	✓ Clean	`C[C@H]1CN(C(=O)c2cc(ccc2O[C@H]1CN(C)Cc3ccc4c(c3…`

Experimental bioactivity from ChEMBL measured directly on this protein. Score = pchembl (−log Ki/IC₅₀; higher = more potent).

No ChEMBL bioactivity data found for this exact protein.

Bioactivity inferred from similar proteins in ChEMBL. Score = pchembl (−log Ki/IC₅₀; higher = more potent).

Ligand	UniProt (homolog)	pchembl	MW · LogP · TPSA	Lipinski	PAINS	SMILES
CHEMBL1993661	Q96L34	9.30	479.9 Da LogP 3.55 TPSA 123.7	✓ Ro5	✓ Clean	`CNS(=O)(=O)c1ccccc1Nc1nc(Nc2cc(OC)c(OC)c(OC)c2)…`
CHEMBL1980995	Q96L34	9.10	466.5 Da LogP 4.35 TPSA 69.5	✓ Ro5	✓ Clean	`CNC1CC2OC(C)(C1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c…`
CHEMBL1822495	Q9UQB9	9.00	478.6 Da LogP 3.05 TPSA 123.5	✓ Ro5	✓ Clean	`Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CCC[C@H]4CO)cc3)nn3…`
CHEMBL2140408	Q9UQB9	9.00	503.6 Da LogP 6.64 TPSA 111.7	2 viol.	✓ Clean	`Cc1csc(-c2nnc(Nc3ccc(Oc4ncccc4-c4ccnc(N)n4)cc3)…`
AXI	Q9UQB9	8.89	386.5 Da LogP 4.64 TPSA 70.7	✓ Ro5	✓ Clean	`CNC(=O)c1ccccc1Sc2ccc3c(c2)[nH]nc3/C=C/c4ccccn4`
CHEMBL1090479	Q9UQB9	8.82	507.6 Da LogP 5.94 TPSA 82.1	2 viol.	✓ Clean	`CCn1cc(-c2ccnc3[nH]c(-c4cccc(CN(C)C)c4)cc23)c(-…`
STU	Q9UQB9	8.72	466.5 Da LogP 4.35 TPSA 69.5	✓ Ro5	✓ Clean	`C[C@@]12[C@@H]([C@@H](C[C@@H](O1)n3c4ccccc4c5c3…`
7MY	Q96L34	8.70	469.6 Da LogP 4.83 TPSA 81.6	✓ Ro5	✓ Clean	`CC1(c2cnc(nc2N(C1=O)[C@H]3CCc4c3cccc4O)Nc5cccc(…`
CHEMBL1822637	Q9UQB9	8.70	550.7 Da LogP 3.84 TPSA 132.7	1 viol.	✓ Clean	`Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4C[C@H](OC(C)(C)C)C[…`
CHEMBL1822638	Q9UQB9	8.70	514.6 Da LogP 3.30 TPSA 123.5	1 viol.	✓ Clean	`Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC(F)(F)C[C@H]4CO)c…`
CHEMBL4568087	Q8CIP4	8.70	421.5 Da LogP 2.86 TPSA 103.1	✓ Ro5	✓ Clean	`Cn1cc(-c2cnc3c(-c4csc(C(=O)N[C@@H]5CCCC[C@@H]5N…`
AK2	Q9UQB9	8.52	430.9 Da LogP 5.10 TPSA 91.8	1 viol.	✓ Clean	`c1cc(cc(c1)Cl)NC(=O)Nc2ncc(s2)CCNc3c4c(ccs4)ncn3`
CHEMBL1822487	Q9UQB9	8.52	547.6 Da LogP 3.27 TPSA 141.6	1 viol.	✓ Clean	`Cc1cc(Nc2nc(Sc3ccc(NC(=O)C4CC4)cc3)nn3cc(NC(=O)…`
CHEMBL4277690	Q9UQB9	8.52	433.0 Da LogP 4.43 TPSA 91.0	✓ Ro5	✓ Clean	`O=C(Nc1cccc(Cl)c1)NC1NC=C(CCNc2ncnc3sccc23)S1`
QMN	Q9UQB9	8.52	468.5 Da LogP 5.42 TPSA 109.1	1 viol.	✓ Clean	`CCOC(=O)c1c2c(c[nH]1)[C@@H](C3=C(N2)CCCC3=O)c4c…`
CHEMBL1822485	Q9UQB9	8.40	405.5 Da LogP 4.00 TPSA 100.0	✓ Ro5	✓ Clean	`Cc1cc(Nc2nc(Sc3ccc(NC(=O)C4CC4)cc3)nn3cccc23)n[…`
YJA	Q9UQB9	8.36	507.6 Da LogP 3.50 TPSA 128.3	1 viol.	✓ Clean	`CCN(CCCOc1ccc2c(c1)ncnc2Nc3cc(n[nH]3)CC(=O)Nc4c…`
CHEMBL5407522	Q9UQB9	8.34	465.6 Da LogP 2.75 TPSA 128.1	✓ Ro5	✓ Clean	`Cc1cc(Nc2cc(N3CCN(N)CC3)nc(Sc3ccc(NC(=O)C4CC4)c…`
VX6	Q9UQB9	8.34	464.6 Da LogP 3.50 TPSA 102.1	✓ Ro5	✓ Clean	`Cc1cc([nH]n1)Nc2cc(nc(n2)Sc3ccc(cc3)NC(=O)C4CC4…`
CHEMBL1822490	Q9UQB9	8.30	574.7 Da LogP 2.72 TPSA 152.6	1 viol.	✓ Clean	`Cc1cc(Nc2nc(Sc3ccc(NC(=O)C4CC4)cc3)nn3cc(NC(=O)…`
CHEMBL1822494	Q9UQB9	8.30	422.5 Da LogP 3.16 TPSA 103.2	✓ Ro5	✓ Clean	`Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN(C)C)cc3)nn3cccc23)n…`
CHEMBL1822491	Q9UQB9	8.22	434.5 Da LogP 3.35 TPSA 112.0	✓ Ro5	✓ Clean	`Cc1cc(Nc2nc(Sc3ccc(NC(=O)CNC4CC4)cc3)nn3cccc23)…`
CHEMBL4465866	Q96L34	8.22	901.8 Da LogP 6.39 TPSA 134.2	3 viol.	✓ Clean	`CO[C@@H]1[C@H](NCCOCCOCCOCCNC(=O)CCC2=[N+]3C(=C…`
CHEMBL1980297	Q9UQB9	8.15	488.5 Da LogP 5.18 TPSA 118.1	1 viol.	✓ Clean	`Nc1ncc(-c2cnn(CCO)c2)c2scc(-c3ccc(NC(=O)Nc4cccc…`
CHEMBL574737	Q96L34	8.10	482.5 Da LogP 3.84 TPSA 89.7	✓ Ro5	✓ Clean	`CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c…`
34W	Q96L34	8.05	474.5 Da LogP 4.06 TPSA 99.3	✓ Ro5	✓ Clean	`CC(=O)NCC(=O)N1[C@H]2CC[C@@H]1c3c2ccc(c3)Nc4ncc…`
CJJ	P9WI83	8.05	396.9 Da LogP 2.85 TPSA 126.6	✓ Ro5	✓ Clean	`c1cc(sc1c2ncc(c(n2)Nc3cc([nH]n3)C4CC4)Cl)S(=O)(…`
CHEMBL1822486	Q9UQB9	8.00	559.7 Da LogP 4.82 TPSA 132.3	1 viol.	✓ Clean	`Cc1cc(Nc2nc(Sc3ccc(NC(=O)C4CC4)cc3)nn3cc(NC(=O)…`
4RJ	Q9UQB9	7.97	459.5 Da LogP 4.71 TPSA 107.8	✓ Ro5	✓ Clean	`CCc1ccc(cc1)/N=C\2/N(C(=O)/C(=C/c3ccnc(c3)Nc4cc…`
CHEMBL4165984	P9WI83	7.96	387.5 Da LogP 2.07 TPSA 150.4	✓ Ro5	✓ Clean	`N#Cc1cnc(-c2ccc(S(N)(=O)=O)s2)nc1Nc1cc(C2CC2)[n…`
CHEMBL484950	Q9UQB9	7.96	390.5 Da LogP 4.51 TPSA 95.6	✓ Ro5	✓ Clean	`CC(=O)Nc1ccc(Sc2nc(Nc3cc(C)n[nH]3)c3ccccc3n2)cc1`
88Z	Q9UQB9	7.92	632.7 Da LogP 5.77 TPSA 111.2	2 viol.	✓ Clean	`COc1cc2c(ccnc2cc1OCCCN3CCOCC3)Oc4ccc(cc4F)NC(=O…`
CHEMBL3600873	Q9UQB9	7.92	461.9 Da LogP 5.71 TPSA 84.3	1 viol.	✓ Clean	`O=C(O)[C@]1(Cc2cccc(Nc3nccs3)n2)CC[C@@H](Oc2ccc…`
CHEMBL4162544	P9WI83	7.92	380.4 Da LogP 2.34 TPSA 126.7	✓ Ro5	✓ Clean	`NS(=O)(=O)c1ccc(-c2ncc(F)c(Nc3cc(C4CC4)[nH]n3)n…`
CHEMBL1822488	Q9UQB9	7.89	531.6 Da LogP 4.04 TPSA 132.3	1 viol.	✓ Clean	`Cc1cc(Nc2nc(Sc3ccc(NC(=O)C4CC4)cc3)nn3cc(NC(=O)…`
CHEMBL1822492	Q9UQB9	7.85	462.6 Da LogP 4.13 TPSA 112.0	✓ Ro5	✓ Clean	`Cc1cc(Nc2nc(Sc3ccc(NC(=O)CNC4CCCC4)cc3)nn3cccc2…`
CHEMBL3699142	Q9UQB9	7.82	464.6 Da LogP 4.17 TPSA 73.5	✓ Ro5	✓ Clean	`CCNC(=O)C#Cc1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(CN(C)…`
CHEMBL5639882	Q9UQB9	7.80	395.4 Da LogP 4.15 TPSA 75.7	✓ Ro5	✓ Clean	`COc1nc(F)ccc1CNc1ccc(Cc2c[nH]c3ncc(C)cc23)c(F)n1`
CHEMBL1822493	Q9UQB9	7.77	464.6 Da LogP 2.93 TPSA 112.5	✓ Ro5	✓ Clean	`Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CCOCC4)cc3)nn3cccc2…`
CHEMBL415049	Q9UQB9	7.77	587.5 Da LogP 3.62 TPSA 174.8	1 viol.	✓ Clean	`CCN(CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3…`
K88	Q9UQB9	7.77	371.5 Da LogP 2.64 TPSA 82.3	✓ Ro5	✓ Clean	`CN(C)S(=O)(=O)c1ccc2c(c1)/C(=C/c3cc4c([nH]3)CCC…`
CHEMBL4170479	P9WI83	7.75	362.4 Da LogP 2.20 TPSA 126.7	✓ Ro5	✓ Clean	`NS(=O)(=O)c1ccc(-c2nccc(Nc3cc(C4CC4)[nH]n3)n2)s1`
CHEMBL4173915	P9WI83	7.75	376.5 Da LogP 2.51 TPSA 126.6	✓ Ro5	✓ Clean	`Cc1cnc(-c2ccc(S(N)(=O)=O)s2)nc1Nc1cc(C2CC2)[nH]…`
CHEMBL1086579	Q9UQB9	7.72	475.4 Da LogP 2.09 TPSA 80.6	✓ Ro5	✓ Clean	`Cc1cc(CN2CCN(c3c(Br)cnc4[nH]c(N5CCN(C)CC5)nc34)…`
CHEMBL3884319	Q96L34	7.68	386.5 Da LogP 4.24 TPSA 78.4	✓ Ro5	✓ Clean	`CC1(C)C(=O)N([C@H]2CCc3c(O)cccc32)c2nc(Nc3ccccc…`
CHEMBL4162719	P9WI83	7.66	440.9 Da LogP 3.94 TPSA 126.7	✓ Ro5	✓ Clean	`NS(=O)(=O)c1ccc(-c2nc(Nc3cc(C4CC4)[nH]n3)c3cc(C…`
6T2	Q96L34	7.60	443.6 Da LogP 3.92 TPSA 78.4	✓ Ro5	✓ Clean	`CC1(COC1)COc2ccc3c(c2)ncn3c4ccc5cccc(c5n4)N6CCC…`
ZZL	Q9UQB9	7.58	476.9 Da LogP 5.87 TPSA 87.5	1 viol.	✓ Clean	`c1cc(c(c(c1)F)C2=NCc3cnc(nc3-c4c2cc(cc4)Cl)Nc5c…`
KSA	Q96L34	7.55	467.5 Da LogP 3.66 TPSA 94.7	✓ Ro5	✓ Clean	`C[C@@]12[C@](C[C@@H](O1)n3c4ccccc4c5c3c6n2c7ccc…`
7KC	Q96L34	7.54	490.6 Da LogP 4.53 TPSA 102.1	✓ Ro5	✓ Clean	`Cc1nc2ccsc2c(n1)Nc3c4c([nH]n3)C(N(C4)C(=O)N[C@H…`
GUI	Q9UQB9	7.48	614.2 Da LogP 5.02 TPSA 102.9	2 viol.	✓ Clean	`CC(C)S(=O)(=O)c1ccccc1Nc2c(cnc(n2)Nc3ccc(cc3OC)…`
1FV	Q96L34	7.39	464.6 Da LogP 3.65 TPSA 91.4	✓ Ro5	✓ Clean	`c1cc(cc(c1)Nc2ncc(c(n2)NCCCNC(=O)C3CCC3)C4CC4)C…`
CHEMBL1972346	Q96L34	7.30	244.2 Da LogP 2.68 TPSA 80.9	✓ Ro5	Alert	`Oc1cc(O)cc(C=Cc2ccc(O)c(O)c2)c1`
CHEMBL4569508	Q8CIP4	7.30	529.6 Da LogP 5.28 TPSA 71.8	2 viol.	✓ Clean	`O=C(NCC(F)(F)F)c1cc(-c2cnn3cc(-c4ccc(OCCN5CCCCC…`
YAM	Q96L34	7.30	507.5 Da LogP 3.14 TPSA 129.2	1 viol.	✓ Clean	`CN(c1c(cccn1)CNc2c(cnc(n2)Nc3ccc4c(c3)CC(=O)N4)…`
9YQ	Q9UQB9	7.28	535.6 Da LogP 5.49 TPSA 119.6	2 viol.	✓ Clean	`CCC(=O)Nc1ccc(cc1)C(=O)Nc2ccc(cc2)Nc3ncc4c(n3)N…`
CHEMBL1908397	Q9UQB9	7.23	332.4 Da LogP 2.78 TPSA 61.0	✓ Ro5	✓ Clean	`O=C(c1ccc(/C=C/c2n[nH]c3ccccc23)cc1)N1CCNCC1`
CHEMBL4550702	Q8CIP4	7.22	406.4 Da LogP 3.15 TPSA 77.1	✓ Ro5	✓ Clean	`Cn1cc(-c2cnc3c(-c4csc(C(=O)NCC(F)(F)F)c4)cnn3c2…`
CHEMBL1258913	Q9UQB9	7.21	544.7 Da LogP 4.28 TPSA 102.6	1 viol.	✓ Clean	`O=C(Nc1n[nH]c2cc(C(=O)N[C@H](CN3CCCC3)c3ccccc3)…`
CHEMBL3969370	Q9UQB9	7.20	533.6 Da LogP 5.26 TPSA 119.6	2 viol.	✓ Clean	`C=CC(=O)Nc1ccc(C(=O)Nc2ccc(Nc3ncc4c(n3)N(C)c3cc…`
CHEMBL482967	Q9UQB9	7.19	368.5 Da LogP 3.07 TPSA 89.2	✓ Ro5	Alert	`Cc1nc(N)sc1-c1ccnc(Nc2ccc(N3CCOCC3)cc2)n1`
CHEMBL3322563	Q9UQB9	7.17	404.4 Da LogP 3.61 TPSA 103.1	✓ Ro5	✓ Clean	`O=C(CC(=O)Nc1ccc2c(c1)NC(=O)/C2=C\c1ccc[nH]1)Nc…`
CHEMBL223360	Q9UQB9	7.15	375.4 Da LogP 4.90 TPSA 95.8	✓ Ro5	✓ Clean	`Cc1ccc(F)c(NC(=O)Nc2ccc(-c3cccc4[nH]nc(N)c34)cc…`
2V9	Q96L34	7.14	439.5 Da LogP 3.47 TPSA 88.7	✓ Ro5	✓ Clean	`C[C@@]12[C@](C[C@@H](O1)n3c4ccccc4c5c3c6n2c7ccc…`
CHEMBL5085430	Q96L34	7.14	516.4 Da LogP 4.33 TPSA 111.3	1 viol.	✓ Clean	`O=C(NCCCNc1nc(Nc2cccc(NC(=O)N3CCCC3)c2)ncc1Br)C…`
CHEMBL1822489	Q9UQB9	7.10	561.7 Da LogP 3.40 TPSA 152.6	1 viol.	✓ Clean	`Cc1cc(Nc2nc(Sc3ccc(NC(=O)C4CC4)cc3)nn3cc(NC(=O)…`
CHEMBL1998953	Q96L34	7.10	278.4 Da LogP 3.62 TPSA 44.8	✓ Ro5	✓ Clean	`c1ccc(-c2c[nH]c3ncnc(N4CCCCC4)c23)cc1`
DXH	Q96L34	7.09	503.5 Da LogP 5.75 TPSA 97.6	2 viol.	✓ Clean	`Cc1ccc(cc1Nc2c3cnn(c3nc(n2)c4cccnc4)C)C(=O)Nc5c…`
SKE	Q9UQB9	7.07	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)(=…`
585	Q96L34	7.05	470.5 Da LogP 3.63 TPSA 128.8	✓ Ro5	✓ Clean	`CC1(C(=O)Nc2c(ccc(n2)Nc3c(cnc(n3)Nc4cc(c(c(c4)O…`
38O	Q96L34	7.00	392.4 Da LogP 2.54 TPSA 94.0	✓ Ro5	✓ Clean	`CN1CCN(CC1)c2ccc3c(c2)nc([nH]3)C4=C(c5c(cccc5F)…`
CHEMBL1092509	Q9UQB9	7.00	356.2 Da LogP 3.42 TPSA 73.7	✓ Ro5	✓ Clean	`O=C1Nc2c(Br)cccc2/C1=C1/Nc2ccccc2/C1=N\O`
CHEMBL3265229	Q9UQB9	7.00	398.2 Da LogP 3.51 TPSA 79.8	✓ Ro5	✓ Clean	`CC(=O)O/N=C1C(=C2/C(=O)Nc3c(Br)cccc32)/Nc2ccccc…`
CHEMBL363160	Q9UQB9	6.92	501.6 Da LogP 4.09 TPSA 96.6	1 viol.	✓ Clean	`CCc1cccc(CC)c1NC(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4C…`
CHEMBL5190521	Q9UQB9	6.92	454.5 Da LogP 3.85 TPSA 91.2	✓ Ro5	✓ Clean	`CN1C(=O)c2cc3ccccc3cc2N(C)c2nc(Nc3cnn(C4CCNCC4)…`
CHEMBL1908396	Q9UQB9	6.82	480.5 Da LogP 5.39 TPSA 103.8	1 viol.	✓ Clean	`COc1cc(Oc2ccnc3cc(OC)c(OC)cc23)ccc1NC(=O)NC(C)c…`
CHEMBL3322565	Q9UQB9	6.81	488.5 Da LogP 3.80 TPSA 149.6	✓ Ro5	✓ Clean	`COc1ccc(NC(=O)CC(=O)Nc2ccc3c(c2)NC(=O)/C3=C\c2[…`
CHEMBL3884344	Q96L34	6.75	463.6 Da LogP 3.90 TPSA 104.3	✓ Ro5	✓ Clean	`CC1(C)C(=O)N([C@H]2CCc3c(NS(C)(=O)=O)cccc32)c2n…`
XIN	Q9UQB9	6.72	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…`
CHEMBL409450	Q9UQB9	6.70	356.2 Da LogP 3.42 TPSA 73.7	✓ Ro5	✓ Clean	`O=C1Nc2cc(Br)ccc2/C1=C1/Nc2ccccc2/C1=N\O`
BAX	Q9UQB9	6.68	464.8 Da LogP 5.55 TPSA 92.3	1 viol.	✓ Clean	`CNC(=O)c1cc(ccn1)Oc2ccc(cc2)NC(=O)Nc3ccc(c(c3)C…`
CHEMBL5416410	Q9NRP7	6.68	506.0 Da LogP 2.49 TPSA 138.0	1 viol.	✓ Clean	`Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CC…`
SU6	Q9UQB9	6.68	310.4 Da LogP 3.14 TPSA 82.2	✓ Ro5	✓ Clean	`Cc1c(c([nH]c1/C=C\2/c3ccccc3NC2=O)C)CCC(=O)O`
CHEMBL5088930	Q96L34	6.67	458.4 Da LogP 3.19 TPSA 91.0	✓ Ro5	✓ Clean	`Brc1cnc(Nc2cccc(CN3CCOCC3)c2)nc1NCCc1c[nH]cn1`
B49	Q9UQB9	6.66	398.5 Da LogP 3.33 TPSA 77.2	✓ Ro5	✓ Clean	`CCN(CC)CCNC(=O)c1c(c([nH]c1C)/C=C\2/c3cc(ccc3NC…`
CHEMBL392525	Q9UQB9	6.64	497.0 Da LogP 3.56 TPSA 93.3	✓ Ro5	Alert	`CN(C)c1ccc(-c2nc3c(N4CCN(CC(=O)Nc5nccs5)CC4)c(C…`
627	Q96L34	6.63	474.6 Da LogP 2.64 TPSA 93.8	✓ Ro5	✓ Clean	`CN1CCN(CC1)c2ccc(cc2)C(=O)Nc3c4c([nH]n3)CN(C4)C…`
CHEMBL1974328	Q96L34	6.60	340.4 Da LogP 2.31 TPSA 118.9	✓ Ro5	✓ Clean	`Cc1cccc(Nc2nc(NC3CCCCC3N)cnc2C(N)=O)c1`
CHEMBL3133821	Q9UQB9	6.59	275.3 Da LogP 4.17 TPSA 60.9	✓ Ro5	✓ Clean	`Oc1cccc(Nc2ccnc3[nH]c4ccccc4c23)c1`
56H	Q9NRP7	6.58	380.5 Da LogP 3.66 TPSA 80.1	✓ Ro5	✓ Clean	`CC(C)(C)c1cnc(o1)CSc2cnc(s2)NC(=O)C3CCNCC3`
CHEMBL3884318	Q96L34	6.57	375.4 Da LogP 3.71 TPSA 91.2	✓ Ro5	✓ Clean	`C[C@@H](c1cccc(O)c1)N1C(=O)C(C)(C)c2cnc(Nc3cccn…`
CHEMBL4552628	Q8CIP4	6.55	425.9 Da LogP 3.66 TPSA 85.3	✓ Ro5	✓ Clean	`Cc1sc(C(=O)N[C@@H]2[C@H](N)CCCC2(F)F)cc1-c1cnn2…`
CHEMBL2436978	Q9UQB9	6.54	421.5 Da LogP 5.13 TPSA 50.9	1 viol.	✓ Clean	`CN1CCN(Cc2ccc(-c3cnc4[nH]cc(-c5ccc6[nH]ccc6c5)c…`
CHEMBL4445812	Q9UQB9	6.54	442.3 Da LogP 6.11 TPSA 71.1	1 viol.	✓ Clean	`O=C(Nc1ccc2cc(C(=O)Nc3nccs3)ccc2c1)c1ccc(Cl)c(C…`
P17	Q9NRP7	6.54	443.4 Da LogP 5.77 TPSA 59.8	1 viol.	✓ Clean	`CN1c2c(cnc(n2)Nc3cccc(c3)SC)C=C(C1=O)c4c(cccc4C…`
CHEMBL126077	Q9UQB9	6.52	277.3 Da LogP 4.42 TPSA 81.2	✓ Ro5	✓ Clean	`O=Nc1c(-c2c(O)[nH]c3ccccc23)[nH]c2ccccc12`
CHEMBL450786	Q9UQB9	6.52	641.6 Da LogP 6.11 TPSA 102.6	2 viol.	✓ Clean	`Cc1[nH]c(/C=C2\C(=O)Nc3ccc(S(=O)(=O)Cc4c(Cl)ccc…`
3FN	Q9NRP7	6.48	388.4 Da LogP 2.99 TPSA 78.3	✓ Ro5	✓ Clean	`CN1c2c(cnc(n2)NC3CCOCC3)C=C(C1=O)Oc4ccc(cc4F)F`
CHEMBL3916849	Q96L34	6.47	471.4 Da LogP 3.99 TPSA 110.9	✓ Ro5	✓ Clean	`O=C(Nc1cccc(Nc2ncc(Br)c(NCCc3cnc[nH]3)n2)c1)N1C…`
2TA	Q9UQB9	6.46	524.7 Da LogP 4.82 TPSA 108.5	1 viol.	✓ Clean	`Cc1cnc(nc1Nc2cccc(c2)S(=O)(=O)NC(C)(C)C)Nc3ccc(…`

Proposed virtual-screening candidates from ZINC. Score = Tanimoto similarity to a known binder (0–1; higher = more similar).

Ligand	Tanimoto	MW · LogP · TPSA	Lipinski	PAINS	SMILES
ZINC100015727	1.000	474.5 Da LogP 4.06 TPSA 99.3	✓ Ro5	✓ Clean	`CC(=O)NCC(=O)N1[C@@H]2CC[C@@H]1c1cc(Nc3ncc(C(F)…`
ZINC100015731	1.000	474.5 Da LogP 4.06 TPSA 99.3	✓ Ro5	✓ Clean	`CC(=O)NCC(=O)N1[C@H]2CC[C@H]1c1cc(Nc3ncc(C(F)(F…`
ZINC100056706	1.000	468.5 Da LogP -1.91 TPSA 178.5	2 viol.	✓ Clean	`CC(C)CC(CC(C)C)O[C@@H]1O[C@H](CO)[C@@H](O[C@H]2…`
ZINC101329696	1.000	356.2 Da LogP 3.42 TPSA 73.7	✓ Ro5	✓ Clean	`O=C1Nc2c(Br)cccc2/C1=C1/Nc2ccccc2/C1=N\O`
ZINC103297550	1.000	275.3 Da LogP 4.17 TPSA 60.9	✓ Ro5	✓ Clean	`Oc1cccc(Nc2ccnc3[nH]c4ccccc4c23)c1`
ZINC104828819	1.000	452.5 Da LogP 0.01 TPSA 148.1	✓ Ro5	✓ Clean	`COc1c2c(cc3oc(C)cc(=O)c13)O[C@H](C(C)(C)O[C@H]1…`
ZINC11616882	1.000	386.5 Da LogP 4.64 TPSA 70.7	✓ Ro5	✓ Clean	`CNC(=O)c1ccccc1Sc1ccc2c(/C=C\c3ccccn3)n[nH]c2c1`
ZINC11617039	1.000	437.5 Da LogP 3.14 TPSA 119.0	✓ Ro5	✓ Clean	`Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1S(…`
ZINC13974878	1.000	312.4 Da LogP 1.54 TPSA 88.9	✓ Ro5	✓ Clean	`C[C@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc…`
ZINC13974879	1.000	312.4 Da LogP 1.54 TPSA 88.9	✓ Ro5	✓ Clean	`C[C@@H]1CCN(C(=O)CC#N)C[C@H]1N(C)c1ncnc2[nH]ccc…`
ZINC13974880	1.000	312.4 Da LogP 1.54 TPSA 88.9	✓ Ro5	✓ Clean	`C[C@H]1CCN(C(=O)CC#N)C[C@H]1N(C)c1ncnc2[nH]ccc12`
ZINC14036	1.000	244.2 Da LogP 2.68 TPSA 80.9	✓ Ro5	Alert	`Oc1cc(O)cc(/C=C/c2ccc(O)c(O)c2)c1`
ZINC143989489	1.000	464.6 Da LogP 4.17 TPSA 73.5	✓ Ro5	✓ Clean	`CCNC(=O)C#Cc1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(CN(C)…`
ZINC144602777	1.000	421.5 Da LogP 2.86 TPSA 103.1	✓ Ro5	✓ Clean	`Cn1cc(-c2cnc3c(-c4csc(C(=O)N[C@@H]5CCCC[C@H]5N)…`
ZINC146661020	1.000	425.9 Da LogP 3.66 TPSA 85.3	✓ Ro5	✓ Clean	`Cc1sc(C(=O)N[C@@H]2[C@H](N)CCCC2(F)F)cc1-c1cnn2…`
ZINC1546066	1.000	393.4 Da LogP 3.41 TPSA 74.7	✓ Ro5	✓ Clean	`C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1`
ZINC1771591524	1.000	230.3 Da LogP 2.99 TPSA 32.7	✓ Ro5	✓ Clean	`CC(C)(C)C(=O)N1N=CC[C@@H]1c1ccccc1`
ZINC1771591525	1.000	230.3 Da LogP 2.99 TPSA 32.7	✓ Ro5	✓ Clean	`CC(C)(C)C(=O)N1N=CC[C@H]1c1ccccc1`
ZINC18230030	1.000	277.3 Da LogP 4.42 TPSA 81.2	✓ Ro5	✓ Clean	`O=Nc1c(-c2c(O)[nH]c3ccccc23)[nH]c2ccccc12`
ZINC1857622265	1.000	452.5 Da LogP 0.01 TPSA 148.1	✓ Ro5	✓ Clean	`COc1c2c(cc3oc(C)cc(=O)c13)O[C@H](C(C)(C)O[C@@H]…`
ZINC1857623737	1.000	244.2 Da LogP 2.68 TPSA 80.9	✓ Ro5	Alert	`Oc1cc(O)cc(C=Cc2ccc(O)c(O)c2)c1`
ZINC1903860398	1.000	371.5 Da LogP 2.64 TPSA 82.3	✓ Ro5	✓ Clean	`CN(C)S(=O)(=O)c1ccc2c(c1)C(=Cc1cc3c([nH]1)CCCC3…`
ZINC205945583	1.000	469.6 Da LogP 4.83 TPSA 81.6	✓ Ro5	✓ Clean	`CC1(C)C(=O)N([C@H]2CCc3c(O)cccc32)c2nc(Nc3cccc(…`
ZINC222637955	1.000	490.6 Da LogP 4.53 TPSA 102.1	✓ Ro5	✓ Clean	`Cc1nc(Nc2n[nH]c3c2CN(C(=O)N[C@@H](CN(C)C)c2cccc…`
ZINC2297721768	1.000	356.2 Da LogP 3.42 TPSA 73.7	✓ Ro5	✓ Clean	`O=C1Nc2c(Br)cccc2C1=C1Nc2ccccc2C1=NO`
ZINC29747232	1.000	371.5 Da LogP 2.64 TPSA 82.3	✓ Ro5	✓ Clean	`CN(C)S(=O)(=O)c1ccc2c(c1)/C(=C\c1cc3c([nH]1)CCC…`
ZINC31165497	1.000	452.5 Da LogP 0.01 TPSA 148.1	✓ Ro5	✓ Clean	`COc1c2c(cc3oc(C)cc(=O)c13)O[C@H](C(C)(C)O[C@@H]…`
ZINC33359230	1.000	362.4 Da LogP 2.53 TPSA 96.2	✓ Ro5	✓ Clean	`NC(=O)Nc1cc(-c2cccc(F)c2)sc1C(=O)N[C@H]1CCCNC1`
ZINC34885165	1.000	362.4 Da LogP 2.53 TPSA 96.2	✓ Ro5	✓ Clean	`NC(=O)Nc1cc(-c2cccc(F)c2)sc1C(=O)N[C@@H]1CCCNC1`
ZINC3620786	1.000	393.5 Da LogP 3.68 TPSA 91.0	✓ Ro5	Alert	`c1nc2c(NC3CCCCC3)nc(Nc3ccc(N4CCOCC4)cc3)nc2[nH]1`
ZINC3816287	1.000	386.5 Da LogP 4.64 TPSA 70.7	✓ Ro5	✓ Clean	`CNC(=O)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1`
ZINC3816409	1.000	380.5 Da LogP 3.66 TPSA 80.0	✓ Ro5	✓ Clean	`CC(C)(C)c1cnc(CSc2cnc(NC(=O)C3CCNCC3)s2)o1`
ZINC3818808	1.000	312.4 Da LogP 1.54 TPSA 88.9	✓ Ro5	✓ Clean	`C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]cc…`
ZINC3820040	1.000	464.6 Da LogP 3.50 TPSA 102.1	✓ Ro5	✓ Clean	`Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Sc3ccc(NC(=O)C4CC4)c…`
ZINC3820043	1.000	443.6 Da LogP 3.92 TPSA 78.4	✓ Ro5	✓ Clean	`CC1(COc2ccc3c(c2)ncn3-c2ccc3cccc(N4CCC(N)CC4)c3…`
ZINC3872446	1.000	302.2 Da LogP 1.31 TPSA 141.3	✓ Ro5	Alert	`O=c1oc2c(O)c(O)cc3c(=O)oc4c(O)c(O)cc1c4c23`
ZINC3875028	1.000	371.5 Da LogP 2.64 TPSA 82.3	✓ Ro5	✓ Clean	`CN(C)S(=O)(=O)c1ccc2c(c1)/C(=C/c1cc3c([nH]1)CCC…`
ZINC390822384	1.000	452.5 Da LogP 0.01 TPSA 148.1	✓ Ro5	✓ Clean	`COc1c2c(cc3oc(C)cc(=O)c13)O[C@H](C(C)(C)O[C@@H]…`
ZINC3950132	1.000	368.5 Da LogP 3.07 TPSA 89.2	✓ Ro5	Alert	`Cc1nc(N)sc1-c1ccnc(Nc2ccc(N3CCOCC3)cc2)n1`
ZINC43196229	1.000	474.5 Da LogP 4.06 TPSA 99.3	✓ Ro5	✓ Clean	`CC(=O)NCC(=O)N1[C@H]2CC[C@@H]1c1cc(Nc3ncc(C(F)(…`
ZINC48264268	1.000	320.2 Da LogP 3.24 TPSA 59.4	✓ Ro5	✓ Clean	`CC(C)c1nn(C)cc1-c1nc2ncc(Br)cc2[nH]1`
ZINC5552326	1.000	244.2 Da LogP 2.68 TPSA 80.9	✓ Ro5	Alert	`Oc1cc(O)cc(/C=C\c2ccc(O)c(O)c2)c1`
ZINC58633224	1.000	388.4 Da LogP 2.99 TPSA 78.3	✓ Ro5	✓ Clean	`Cn1c(=O)c(Oc2ccc(F)cc2F)cc2cnc(NC3CCOCC3)nc21`
ZINC6718813	1.000	375.4 Da LogP 4.90 TPSA 95.8	✓ Ro5	✓ Clean	`Cc1ccc(F)c(NC(=O)Nc2ccc(-c3cccc4[nH]nc(N)c34)cc…`
ZINC6745792	1.000	470.5 Da LogP 3.63 TPSA 128.8	✓ Ro5	✓ Clean	`COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)NC(=O)C(C)(C)O4)n…`
ZINC84707544	1.000	461.6 Da LogP 4.49 TPSA 114.8	✓ Ro5	✓ Clean	`CCNC(=O)Nc1ncc(-c2cc(-c3c(C)cc(OC)cc3C)nc(-c3cn…`
ZINC84712257	1.000	452.5 Da LogP 0.01 TPSA 148.1	✓ Ro5	✓ Clean	`COc1c2c(cc3oc(C)cc(=O)c13)O[C@@H](C(C)(C)O[C@H]…`
ZINC89221712	1.000	331.4 Da LogP 4.65 TPSA 61.8	✓ Ro5	✓ Clean	`Oc1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1`
ZINC95641943	1.000	464.6 Da LogP 3.65 TPSA 91.4	✓ Ro5	✓ Clean	`O=C(NCCCNc1nc(Nc2cccc(CN3CCOCC3)c2)ncc1C1CC1)C1…`
ZINC95911083	1.000	332.4 Da LogP 2.78 TPSA 61.0	✓ Ro5	✓ Clean	`O=C(c1ccc(/C=C\c2n[nH]c3ccccc23)cc1)N1CCNCC1`

PDB and ChEMBL records on this protein are shown in full. ChEMBL records from similar proteins are capped at the top 100 per protein (by pchembl) and ZINC at the top 50 (Tanimoto ≥ 0.5). ADME columns are descriptor-based screening flags, not experimental toxicity results.