Protein profile

PA2502

hypothetical protein

Genome: NC_002516.2

Gene: PA2502 Structure source: AlphaFold UniProt Q9I0Y0

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Amino acids 499

Annotations 5

Features 31

PDB binders 41

Druggability 0.689

Overview

Basic information about this protein and its source genome.

Accession: PA2502
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA2502
Status: annotated
Amino acids: 499
Structure source: AlphaFold

GO:0005737 The contents of a cell excluding the plasma membrane and nucleus, but including other subcellular structures. 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:0005515 Binding to a protein. 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 (%): 39.552
Human E-value: 1.92e-12
Gut microbiome off-target: hit
Essential (DEG): N
Localization: Cytoplasmic

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 0.689

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

MGQQELAFGGGEFHSLWSCRFGAATLARRGCAFRNALAIMRGFPSALAGVRRTMHTLQQLRSGELAGATRLDLSCGLREFPREIFELADSLEVLNLSGNALDSLPDDLGRLHRLKVLFCSANDFDELPAAVGDCPALSMVGFKSNRIERVPAAALPPALRWLILTDNRIATLPEELGRRPLQKLMLAGNRLEALPESMAACEGLELLRIAANRFQRLPAWLATLPRLAWLAYAGNPLCRLPALADSGIAALDWSELSLDGLIGEGASGVIHRAGWHQPDGSTRTVALKLFKGEVTSDGTPASEMAACLAAGRHAQLIEVLGQLAGHPQGRDGLVLELLDDAYRNLAGPPSLESCTRDVYPPGLRFELATALRLAASLAALMAHLHGRGISHGDFYAHNILWREDGACLLGDFGAASFLPDDAVLAGALRRLEVRAFACLLEELLERSEAPPGQASLSAALVELQRRCALPRVSERPDFGEIQAILRDLAARSQAFPQVR

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

5 GO

Gene Ontology (GO)

GO:0005737 The contents of a cell excluding the plasma membrane and nucleus, but including other subcellular structures.
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:0005515 Binding to a protein.
GO:0006468 The process of introducing a phosphate group on to a protein.

Sequence Features

Domain/signature hits from InterPro and related databases.

31 records

Show feature table

Start	End	DB	Term	Name
258	418	Pfam	PF07714	Protein tyrosine and serine/threonine kinase
258	418	InterPro	IPR001245	Serine-threonine/tyrosine-protein kinase, catalytic domain
360	496	Gene3D	G3DSA:1.10.510.10	Transferase(Phosphotransferase) domain 1
90	111	ProSiteProfiles	PS51450	Leucine-rich repeat profile.
90	111	InterPro	IPR001611	Leucine-rich repeat
252	486	SUPERFAMILY	SSF56112	Protein kinase-like (PK-like)
252	486	InterPro	IPR011009	Protein kinase-like domain superfamily
63	238	SUPERFAMILY	SSF52058	L domain-like
224	243	SMART	SM00364	LRR_bac_2
88	107	SMART	SM00364	LRR_bac_2
156	175	SMART	SM00364	LRR_bac_2
201	220	SMART	SM00364	LRR_bac_2
181	197	SMART	SM00364	LRR_bac_2
62	257	PANTHER	PTHR48051	-
256	499	ProSiteProfiles	PS50011	Protein kinase domain profile.
256	499	InterPro	IPR000719	Protein kinase domain
90	128	Pfam	PF12799	Leucine Rich repeats (2 copies)
90	128	InterPro	IPR025875	Leucine rich repeat 4
90	111	SMART	SM00369	LRR_typ_2
90	111	InterPro	IPR003591	Leucine-rich repeat, typical subtype
181	201	SMART	SM00369	LRR_typ_2
181	201	InterPro	IPR003591	Leucine-rich repeat, typical subtype
157	179	SMART	SM00369	LRR_typ_2
157	179	InterPro	IPR003591	Leucine-rich repeat, typical subtype
262	288	ProSitePatterns	PS00107	Protein kinases ATP-binding region signature.
262	288	InterPro	IPR017441	Protein kinase, ATP binding site
247	330	Gene3D	G3DSA:3.30.200.20	Phosphorylase Kinase; domain 1
56	146	Gene3D	G3DSA:3.80.10.10	Ribonuclease Inhibitor
56	146	InterPro	IPR032675	Leucine-rich repeat domain superfamily
147	246	Gene3D	G3DSA:3.80.10.10	Ribonuclease Inhibitor
147	246	InterPro	IPR032675	Leucine-rich repeat domain superfamily

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...

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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 PA2502	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
1				0.689

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.

191 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
15P	6H6A	P06239	1529.8 Da LogP 0.17 TPSA 334.1	2 viol.	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO…`
1BQ	4I4E	Q05397	466.6 Da LogP 3.12 TPSA 106.6	✓ Ro5	✓ Clean	`CN1c2ccc(cc2-c3c(cn[nH]3)S1(=O)=O)c4ccc(cc4)C(=…`
1G0	4ID7	Q07912	372.4 Da LogP 4.01 TPSA 85.7	✓ Ro5	✓ Clean	`c1ccc(cc1)Oc2ccc(cc2)c3c4c(nccn4c(n3)C5CC(C5)O)N`
30G	4Q9S	Q05397	203.2 Da LogP 0.33 TPSA 53.9	✓ Ro5	✓ Clean	`c1ccc2c(c1)N3CC(=O)NN=C3CO2`
4GU	4GU9	Q05397	229.2 Da LogP 2.24 TPSA 66.5	✓ Ro5	✓ Clean	`c1ccc(c(c1)Nc2c3cn[nH]c3ncn2)F`
4KA	4KAB	Q05397	122.1 Da LogP 0.59 TPSA 57.4	✓ Ro5	✓ Clean	`Cc1c2c(c[nH]n2)[nH]n1`
5LK	3MPM	P06239	402.5 Da LogP 2.96 TPSA 82.9	✓ Ro5	✓ Clean	`CN1CCN(CC1)c2cccc(c2)c3cnn4c3N=C[C@H](C4N)c5ccc…`
5PB	3AD5	P06239	451.9 Da LogP 4.77 TPSA 77.0	✓ Ro5	✓ Clean	`c1ccc(cc1)COc2ccc(cc2)N3C(=O)NN=C3SCC(=O)c4ccc(…`
7KW	4C3F	P06239	313.4 Da LogP 4.28 TPSA 66.5	✓ Ro5	✓ Clean	`c1ccc(cc1)c2c(c[nH]n2)c3ccnc(n3)Nc4ccccc4`
9NH	3B2W	P06239	623.6 Da LogP 5.61 TPSA 120.5	2 viol.	Alert	`Cc1ccc(cc1NC(=O)c2cnc(nc2OC)Nc3ccc(cc3)N4CCNCC4…`
ACP	1U54	Q07912	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)…`
ANP	1QPC	P06239	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)…`
CC0	1IJR	P06239	619.6 Da LogP 1.94 TPSA 214.6	2 viol.	✓ Clean	`C[C@@H](c1ccc(c(c1)C(=O)N)OCC2CCCCC2)NC(=O)[C@H…`
CC1	1FBZ	P06239	665.6 Da LogP 1.98 TPSA 225.6	2 viol.	✓ Clean	`CC(=O)N[C@@H](Cc1ccc(c(c1)P(=O)(O)O)P(=O)(O)O)C…`
CXS	6PDJ	P06239	221.3 Da LogP 1.19 TPSA 66.4	✓ Ro5	✓ Clean	`C1CCC(CC1)NCCCS(=O)(=O)O`
DBQ	1U4D	Q07912	245.2 Da LogP -0.70 TPSA 112.4	✓ Ro5	✓ Clean	`c1c[nH]c2c1/C(=C\3/C(=O)NC(=N3)N)/CCNC2=O`
GNP	1CF4	Q07912	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…`
H82	6I8Z	Q05397	556.6 Da LogP 3.58 TPSA 106.9	1 viol.	✓ Clean	`C[NH+]1CCC(CC1)NC(=O)c2ccc(c(c2)OC)Nc3ncc(c(n3)…`
K8A	4K8A	Q05397	226.0 Da LogP 1.02 TPSA 67.3	✓ Ro5	✓ Clean	`c1c(cncc1Br)c2n[nH]nn2`
KBM	3AD4	P06239	286.7 Da LogP 4.33 TPSA 39.4	✓ Ro5	✓ Clean	`COc1ccc2c(c1)cc(o2)C(=O)c3ccc(cc3)Cl`
KSC	3AD6	P06239	366.4 Da LogP 2.71 TPSA 106.6	✓ Ro5	✓ Clean	`Cc1cc(n2c(n1)c(c(n2)Nc3ccc(cc3)OC)C(=O)N)NCC4CC4`
KSE	3AC2	P06239	413.5 Da LogP 2.05 TPSA 141.8	✓ Ro5	✓ Clean	`Cc1cc(n2c(n1)c(c(n2)Nc3cc(cc(c3)OC)OC)C(=O)N)NC…`
KSH	3AC3	P06239	440.5 Da LogP 2.11 TPSA 127.2	✓ Ro5	✓ Clean	`CCc1cc(n2c(n1)c(c(n2)Nc3cc(cc(c3)OC)OC)C(=O)N)N…`
KSK	3AC8	P06239	439.5 Da LogP 2.62 TPSA 141.8	✓ Ro5	✓ Clean	`CC(C)(CNc1cc(nc2n1nc(c2C(=O)N)Nc3cc(cc(c3)OC)OC…`
KSM	2ZM4	P06239	406.9 Da LogP 4.39 TPSA 57.5	✓ Ro5	✓ Clean	`Cc1cccc(c1Nc2c3cncn3c4cc(ccc4n2)N5CCN[C@H](C5)C…`
KSR	3ACK	P06239	278.3 Da LogP 3.13 TPSA 55.7	✓ Ro5	✓ Clean	`Cn1cc(c2c1ccc(c2)OC)c3cc4c([nH]3)nccn4`
KSS	3ACJ	P06239	315.4 Da LogP 3.53 TPSA 48.7	✓ Ro5	✓ Clean	`CCSc1nc(cc2n1ccn2)c3ccc(c(c3)OC)OC`
KZI	3AC1	P06239	386.5 Da LogP 2.02 TPSA 137.4	✓ Ro5	✓ Clean	`COc1cc(cc(c1)OC)Nc2c(ncc(n2)N[C@@H]3CCCC[C@@H]3…`
KZL	3AC4	P06239	400.4 Da LogP 1.13 TPSA 154.7	✓ Ro5	✓ Clean	`CC(C)(CN)Nc1nc(c(c2n1cnn2)C(=O)N)Nc3cc(cc(c3)OC…`
KZM	3AC5	P06239	518.6 Da LogP 3.04 TPSA 174.9	2 viol.	✓ Clean	`COc1cc(cc(c1)OC)Nc2c(c3nc(nn3c(n2)N[C@@H]4CCCC[…`
MYR	6H6A	P06239	228.4 Da LogP 4.77 TPSA 37.3	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCC(=O)O`
ODJ	6PDJ	P06239	454.5 Da LogP 4.04 TPSA 102.6	✓ Ro5	✓ Clean	`Cc1cc(ccc1NC(=O)c2cnn3c2ccc(c3)OC)NC(=O)c4c5ccc…`
P1E	6YVY	Q05397	458.5 Da LogP 3.04 TPSA 99.2	✓ Ro5	✓ Clean	`CNS(=O)(=O)c1ccc(cc1)Nc2ncc(c(n2)N[C@@H]3CCC[C@…`
P9K	6YR9	Q05397	504.5 Da LogP 3.88 TPSA 116.7	1 viol.	✓ Clean	`CN(c1ccccc1/C=N/c2c(cnc(n2)Nc3ccc4c(c3)CC(=O)N4…`
PKE	6YT6	Q05397	439.5 Da LogP 2.12 TPSA 129.2	✓ Ro5	✓ Clean	`CN(c1c(cccn1)CNc2ccnc(n2)Nc3ccc4c(c3)CC(=O)N4)S…`
PP2	1QPE	P06239	302.8 Da LogP 2.90 TPSA 70.9	✓ Ro5	✓ Clean	`CC(C)(C)n1c2c(c([nH+]1)c3ccc(cc3)Cl)c(ncn2)N`
PVT	6YVS	Q05397	400.4 Da LogP 3.74 TPSA 91.8	✓ Ro5	✓ Clean	`c1cc(cnc1)CNc2c(cnc(n2)Nc3ccc4c(c3)CC(=O)N4)C(F…`
PXK	3PXK	Q05397	218.3 Da LogP 3.22 TPSA 28.7	✓ Ro5	✓ Clean	`CC(C)(C)C#CCc1c[nH]c2c1scn2`
Q2H	6YXV	Q05397	450.4 Da LogP 3.78 TPSA 100.4	✓ Ro5	✓ Clean	`CN(c1c(cccn1)/C=N/c2c(cnc(n2)Nc3ccccc3)C(F)(F)F…`
STI	2PL0	P06239	493.6 Da LogP 4.59 TPSA 86.3	✓ Ro5	✓ Clean	`Cc1ccc(cc1Nc2nccc(n2)c3cccnc3)NC(=O)c4ccc(cc4)C…`
T95	3EQP	Q07912	582.7 Da LogP 5.39 TPSA 112.1	2 viol.	Alert	`CCOc1ccccc1Oc2c(cnc(n2)Nc3ccc(cc3)N4CCN(CC4)CCO…`

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
CHEMBL215969	P06239	11.00	450.5 Da LogP 6.23 TPSA 66.9	1 viol.	✓ Clean	`CNc1ncc2cc(-c3cc(C(=O)Nc4cccc(C(F)(F)F)c4C)ccc3…`
CHEMBL212181	P06239	10.15	476.5 Da LogP 6.76 TPSA 66.9	1 viol.	✓ Clean	`Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2C)cc1-c1ccc2nc(N…`
CHEMBL4554455	Q05397	10.15	646.8 Da LogP 4.68 TPSA 105.7	1 viol.	✓ Clean	`CNC(=O)c1ccccc1Nc1nc(Nc2ccc(C(=O)N3CCN(C(=S)SCC…`
CHEMBL5170906	Q05397	10.00	518.1 Da LogP 5.35 TPSA 87.2	2 viol.	✓ Clean	`CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(CN3CCSCC3)cc…`
CHEMBL5198068	Q05397	9.97	715.3 Da LogP 4.63 TPSA 194.8	3 viol.	✓ Clean	`CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(NC(=O)CN3CCC…`
CHEMBL5196177	Q05397	9.93	596.0 Da LogP 6.00 TPSA 148.6	2 viol.	✓ Clean	`CCOP(=O)(CC(=O)Nc1ccc(Nc2ncc(Cl)c(Nc3ccccc3S(=O…`
CHEMBL5176233	Q05397	9.91	672.3 Da LogP 5.19 TPSA 165.6	2 viol.	✓ Clean	`CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(CN3CCC(C(=O)…`
CHEMBL5206909	Q05397	9.81	658.2 Da LogP 5.20 TPSA 165.6	2 viol.	Alert	`CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCC(C(=O)N…`
CHEMBL5187385	Q05397	9.79	587.1 Da LogP 4.53 TPSA 153.6	1 viol.	✓ Clean	`CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(NC(=O)CN3CCC…`
CHEMBL5190968	Q05397	9.72	587.1 Da LogP 4.12 TPSA 136.6	1 viol.	✓ Clean	`CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(CN3CCC(C(=O)…`
CHEMBL5177776	Q05397	9.71	643.3 Da LogP 5.53 TPSA 136.6	2 viol.	✓ Clean	`CCC(C)C(CO)NC(=O)C1CCN(Cc2ccc(Nc3ncc(Cl)c(Nc4cc…`
242	P06239	9.70	422.4 Da LogP 5.46 TPSA 80.9	1 viol.	✓ Clean	`Cc1ccc(cc1c2ccc3c(c2)cnc(n3)N)C(=O)Nc4cccc(c4)C…`
7KD	Q05397	9.70	510.5 Da LogP 2.40 TPSA 142.1	1 viol.	✓ Clean	`CNC(=O)c1ccc(cc1)Nc2ncc(c(n2)NCc3c(nccn3)N(C)S(…`
CHEMBL2087874	Q07912	9.70	492.7 Da LogP 5.72 TPSA 63.4	1 viol.	✓ Clean	`CN(C)CCOc1ccc(-c2oc3ncnc(NCC4SCCS4)c3c2-c2ccccc…`
CHEMBL215943	P06239	9.70	535.6 Da LogP 5.62 TPSA 79.4	2 viol.	✓ Clean	`Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1ccc2nc(NC…`
CHEMBL386118	P06239	9.70	418.9 Da LogP 3.60 TPSA 112.1	✓ Ro5	✓ Clean	`Cc1nc(NCCO)cc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)n1`
CHEMBL5400397	Q07912	9.70	573.1 Da LogP 5.87 TPSA 75.5	2 viol.	Alert	`Cc1cc(Nc2ncc3cc(-c4ccccc4Cl)c(=O)n(C[C@H]4CCCO4…`
LHL	P06239	9.70	515.4 Da LogP 5.82 TPSA 73.8	2 viol.	✓ Clean	`CCN(CC)CCOc1ccc(cc1)Nc2ncc3c(n2)N(C(=O)N(C3)c4c…`
CHEMBL3689071	Q05397	9.68	527.6 Da LogP 4.87 TPSA 93.4	1 viol.	✓ Clean	`COc1cc(C2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(CCc2cc…`
CHEMBL5176990	Q05397	9.67	530.1 Da LogP 5.00 TPSA 107.5	2 viol.	✓ Clean	`CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(CN3CCC(CO)CC…`
CHEMBL4752642	Q05397	9.64	575.0 Da LogP 2.90 TPSA 166.2	2 viol.	✓ Clean	`C=CC(=O)NCCNc1c(NCc2ccc(Nc3ncc(Cl)c(Nc4ccccc4C(…`
CHEMBL212964	P06239	9.57	436.4 Da LogP 5.92 TPSA 66.9	1 viol.	✓ Clean	`CNc1ncc2cc(-c3cc(C(=O)Nc4cccc(C(F)(F)F)c4)ccc3C…`
CHEMBL5204729	Q05397	9.56	546.0 Da LogP 4.04 TPSA 122.8	1 viol.	✓ Clean	`CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(OCC(=O)N3CCO…`
0LI	P06239	9.55	532.6 Da LogP 4.46 TPSA 65.8	1 viol.	✓ Clean	`Cc1ccc(cc1C#Cc2cnc3n2nccc3)C(=O)Nc4ccc(c(c4)C(F…`
CHEMBL3689069	Q05397	9.54	514.6 Da LogP 3.47 TPSA 105.4	1 viol.	✓ Clean	`COc1cc(N2CCNCC2)ccc1Nc1ncc(C(F)(F)F)c(CCc2ccccc…`
CHEMBL5186801	Q05397	9.53	544.1 Da LogP 5.10 TPSA 124.5	2 viol.	✓ Clean	`CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(CN3CCC(C(=O)…`
CHEMBL2087875	Q07912	9.52	517.7 Da LogP 5.98 TPSA 66.1	2 viol.	✓ Clean	`c1ccc(-c2c(-c3ccc(OCCN4CCCC4)cc3)[nH]c3ncnc(NCC…`
CHEMBL212128	P06239	9.52	436.4 Da LogP 5.92 TPSA 66.9	1 viol.	✓ Clean	`CNc1ncc2cc(-c3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C…`
CHEMBL3692193	Q05397	9.52	469.5 Da LogP 4.04 TPSA 84.1	✓ Ro5	✓ Clean	`CN1CCc2cc(Nc3ncc(C(F)(F)F)c(CCc4ccccc4CC(N)=O)n…`
CHEMBL405630	P06239	9.52	325.4 Da LogP 3.55 TPSA 79.8	✓ Ro5	✓ Clean	`Cc1cccc(C)c1NC(=O)c1cnc(Nc2cccnn2)s1`
CHEMBL407063	P06239	9.52	607.6 Da LogP 5.94 TPSA 102.5	2 viol.	Alert	`Cc1ccc(NC(=O)c2cc(F)cc(C(F)(F)F)c2)cc1C(=O)Nc1c…`
CHEMBL427233	P06239	9.52	408.5 Da LogP 5.39 TPSA 66.9	1 viol.	✓ Clean	`CNc1ncc2cc(-c3cc(C(=O)Nc4cccc5c4CCC5)ccc3C)ccc2…`
CHEMBL5408748	Q07912	9.52	628.2 Da LogP 5.56 TPSA 78.8	2 viol.	Alert	`Cc1cc(Nc2ncc3cc(-c4ccccc4Cl)c(=O)n(C[C@H]4CCCO4…`
CHEMBL5431206	Q07912	9.52	561.1 Da LogP 4.79 TPSA 84.8	1 viol.	✓ Clean	`COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2cc(-c3ccccc3Cl)c(…`
CHEMBL607366	P06239	9.52	455.5 Da LogP 4.08 TPSA 117.4	✓ Ro5	✓ Clean	`NCCOc1ccc2c(c1)Nc1c(C(N)=O)c(-c3ccc(Oc4ccccc4)c…`
T77	Q07912	9.52	491.7 Da LogP 5.45 TPSA 66.1	1 viol.	✓ Clean	`CN(C)CCOc1ccc(cc1)c2c(c3c([nH]2)ncnc3NCC4SCCS4)…`
CHEMBL5178369	Q05397	9.50	553.0 Da LogP 6.57 TPSA 119.5	2 viol.	✓ Clean	`CCOP(=O)(Cc1ccc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C…`
CHEMBL5199835	Q05397	9.50	714.3 Da LogP 5.30 TPSA 171.7	3 viol.	✓ Clean	`COC(=O)CCCCCNC(=O)C1CCN(CC(=O)Nc2ccc(Nc3ncc(Cl)…`
CHEMBL5816460	Q05397	9.42	494.5 Da LogP 3.35 TPSA 130.3	✓ Ro5	✓ Clean	`CN(c1cccc(CNc2nc(Nc3ccc(C(N)=O)cc3)ncc2C(F)(F)F…`
CHEMBL3692188	Q05397	9.41	525.6 Da LogP 4.78 TPSA 101.2	1 viol.	✓ Clean	`CC(=O)N1CCC(c2ccc(Nc3ncc(C(F)(F)F)c(CCc4ccccc4C…`
CHEMBL212900	P06239	9.40	442.8 Da LogP 5.80 TPSA 80.9	1 viol.	✓ Clean	`Nc1ncc2cc(-c3cc(C(=O)Nc4cccc(C(F)(F)F)c4)ccc3Cl…`
CHEMBL213831	P06239	9.40	607.6 Da LogP 5.37 TPSA 120.5	2 viol.	✓ Clean	`CNc1ncc2cc(-c3cc(C(=O)Nc4cc(C(F)(F)F)ccc4NC(=O)…`
CHEMBL214530	P06239	9.40	563.6 Da LogP 6.32 TPSA 79.4	2 viol.	✓ Clean	`Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2C)cc1-c1ccc2nc(N…`
CHEMBL429582	P06239	9.40	422.4 Da LogP 5.46 TPSA 80.9	1 viol.	✓ Clean	`Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1ccc2nc(N)…`
CHEMBL4742157	Q05397	9.40	414.9 Da LogP 4.60 TPSA 93.1	✓ Ro5	✓ Clean	`CONC(=O)c1ccccc1Nc1cc(Nc2cc(C)nn2C(C)C)ncc1Cl`
CHEMBL4750273	Q05397	9.40	640.1 Da LogP 3.57 TPSA 190.0	3 viol.	✓ Clean	`CNC(=O)c1ccccc1Nc1nc(Nc2ccc(CNc3c(NCCNC(=O)/C(C…`
CHEMBL5409024	Q07912	9.40	545.1 Da LogP 5.09 TPSA 75.5	2 viol.	Alert	`Cc1cc(Nc2ncc3cc(-c4ccccc4Cl)c(=O)n(C[C@H]4CCCO4…`
CHEMBL591324	P06239	9.39	455.5 Da LogP 4.08 TPSA 117.4	✓ Ro5	✓ Clean	`NCCOc1ccc2c(c1)CCn1nc(-c3ccc(Oc4ccccc4)cc3)c(C(…`
CHEMBL3692186	Q05397	9.36	455.5 Da LogP 3.70 TPSA 92.9	✓ Ro5	✓ Clean	`NC(=O)Cc1ccccc1CCc1nc(Nc2ccc3c(c2)CCNC3)ncc1C(F…`
CHEMBL3639910	Q05397	9.33	526.6 Da LogP 3.72 TPSA 104.5	1 viol.	Alert	`CC(=O)N1CCN(c2ccc(Nc3ncc(C(F)(F)F)c(CCc4ccccc4C…`
CHEMBL4783568	Q05397	9.33	642.1 Da LogP 3.82 TPSA 190.0	3 viol.	✓ Clean	`CNC(=O)c1ccccc1Nc1nc(Nc2ccc(CNc3c(NCCNC(=O)/C(C…`
CHEMBL3692201	Q05397	9.32	512.6 Da LogP 3.80 TPSA 87.4	1 viol.	✓ Clean	`CN1CCN(Cc2ccc(Nc3ncc(C(F)(F)F)c(CCc4ccccc4CC(N)…`
CHEMBL3692169	Q05397	9.31	484.5 Da LogP 3.46 TPSA 96.2	✓ Ro5	Alert	`NC(=O)Cc1ccccc1CCc1nc(Nc2ccc(N3CCNCC3)cc2)ncc1C…`
AM5	P06239	9.30	589.6 Da LogP 5.80 TPSA 102.5	2 viol.	Alert	`Cc1ccc(cc1C(=O)Nc2cnc(nc2)Nc3ccc(cc3)N4CCN(CC4)…`
CHEMBL186568	P06239	9.30	358.9 Da LogP 4.80 TPSA 66.9	✓ Ro5	✓ Clean	`Cc1ccnc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)c1`
CHEMBL189649	P06239	9.30	430.9 Da LogP 3.73 TPSA 92.3	✓ Ro5	✓ Clean	`Cc1cccc(Cl)c1NC(=O)c1cnc(Nc2cc(N3CCOCC3)ncn2)s1`
CHEMBL212953	P06239	9.30	564.6 Da LogP 6.20 TPSA 99.3	2 viol.	✓ Clean	`CCN(CC)CC(=O)Nc1ccc(C(F)(F)F)cc1NC(=O)c1ccc(C)c…`
CHEMBL215019	P06239	9.30	470.9 Da LogP 6.57 TPSA 66.9	1 viol.	✓ Clean	`CNc1ncc2cc(-c3cc(C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c…`
CHEMBL215745	P06239	9.30	454.4 Da LogP 6.06 TPSA 66.9	1 viol.	✓ Clean	`CNc1ncc2cc(-c3cc(C(=O)Nc4cccc(C(F)(F)F)c4)c(F)c…`
CHEMBL273250	P06239	9.30	487.0 Da LogP 4.63 TPSA 91.4	✓ Ro5	✓ Clean	`Cc1cccc(Cl)c1NC(=O)c1cnc(Nc2cccc(NCCCN3CCOCC3)n…`
CHEMBL312933	P06239	9.30	454.0 Da LogP 5.05 TPSA 99.2	1 viol.	✓ Clean	`Cc1cccc(Cl)c1NC(=O)c1ccc2nc(Nc3cccc(NCCO)n3)sc2…`
CHEMBL386661	P06239	9.30	549.6 Da LogP 6.39 TPSA 79.4	2 viol.	✓ Clean	`CNc1ncc2cc(-c3cc(C(=O)Nc4cc(C(F)(F)F)ccc4OC4CCN…`
CHEMBL487229	Q05397	9.30	506.5 Da LogP 3.49 TPSA 116.3	1 viol.	✓ Clean	`CN(c1ccccc1CNc1nc(Nc2ccc3c(c2)CNC3=O)ncc1C(F)(F…`
CHEMBL3892377	Q05397	9.29	557.4 Da LogP 4.96 TPSA 100.1	1 viol.	✓ Clean	`C=CCN(c1ncccc1CNc1nc(Nc2cccc(Br)c2)ncc1C(F)(F)F…`
CHEMBL3965256	Q05397	9.29	642.5 Da LogP 4.80 TPSA 112.6	1 viol.	Alert	`C=CCN(c1ncccc1CNc1nc(Nc2ccc(N3CCOCC3)c(Br)c2)nc…`
CHEMBL5177168	Q05397	9.29	657.2 Da LogP 5.87 TPSA 142.6	2 viol.	Alert	`COC(=O)CCCCCNC(=O)C1CCN(c2ccc(Nc3ncc(Cl)c(Nc4cc…`
CHEMBL5188373	Q05397	9.29	701.6 Da LogP 5.61 TPSA 110.3	3 viol.	✓ Clean	`COCC1CN(C2CCN(c3cc(OC)c(Nc4ncc(Br)c(Nc5ccc6c(c5…`
CHEMBL592260	P06239	9.29	497.6 Da LogP 5.07 TPSA 94.6	1 viol.	✓ Clean	`CN(C)CCCOc1ccc2c(c1)Nc1c(C(N)=O)c(-c3ccc(Oc4ccc…`
CHEMBL432189	P06239	9.27	509.0 Da LogP 5.94 TPSA 101.1	2 viol.	✓ Clean	`Cc1cc(Nc2nc3ccc(C(=O)Nc4c(C)cccc4Cl)cc3s2)nc(NC…`
CHEMBL592262	P06239	9.26	538.7 Da LogP 4.37 TPSA 97.9	1 viol.	✓ Clean	`CN1CCN(CCOc2ccc3c(c2)Nc2c(C(N)=O)c(-c4ccc(Oc5cc…`
CHEMBL596079	P06239	9.25	525.6 Da LogP 4.45 TPSA 103.9	1 viol.	✓ Clean	`NC(=O)c1c(-c2ccc(Oc3ccccc3)cc2)nn2c1Nc1ccc(OCCN…`
CHEMBL5192604	Q05397	9.24	572.1 Da LogP 5.57 TPSA 113.5	2 viol.	✓ Clean	`CCOC(=O)C1CCN(Cc2ccc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)…`
CHEMBL4862042	Q05397	9.23	509.5 Da LogP 3.00 TPSA 129.2	1 viol.	✓ Clean	`CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3cccnc3N(C)S(…`
CHEMBL5723019	Q05397	9.23	452.5 Da LogP 3.64 TPSA 100.1	✓ Ro5	✓ Clean	`CN(c1ncccc1CNc1nc(Nc2ccccc2)ncc1C(F)(F)F)S(C)(=…`
CHEMBL5751180	Q05397	9.23	510.5 Da LogP 3.43 TPSA 126.4	1 viol.	✓ Clean	`COC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3cccnc3N(C)S(…`
CHEMBL5776038	Q05397	9.23	466.5 Da LogP 3.95 TPSA 100.1	✓ Ro5	✓ Clean	`Cc1cc(N(C)S(C)(=O)=O)c(CNc2nc(Nc3ccccc3)ncc2C(F…`
CHEMBL5778919	Q05397	9.23	466.5 Da LogP 3.95 TPSA 100.1	✓ Ro5	✓ Clean	`Cc1ccc(CNc2nc(Nc3ccccc3)ncc2C(F)(F)F)c(N(C)S(C)…`
CHEMBL5779079	Q05397	9.23	495.5 Da LogP 3.36 TPSA 136.3	✓ Ro5	✓ Clean	`COc1cc(C(N)=O)ccc1Nc1ncc(C(F)(F)F)c(NCc2cccc(S(…`
CHEMBL5785701	Q05397	9.23	481.5 Da LogP 3.10 TPSA 126.1	✓ Ro5	✓ Clean	`CN(c1ncccc1CNc1nc(Nc2ccc(CN)cc2)ncc1C(F)(F)F)S(…`
CHEMBL5798893	Q05397	9.23	495.5 Da LogP 3.66 TPSA 126.1	✓ Ro5	✓ Clean	`C[C@H](N)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3ncccc3N(C)…`
CHEMBL5800727	Q05397	9.23	437.4 Da LogP 4.22 TPSA 96.0	✓ Ro5	✓ Clean	`CS(=O)(=O)Nc1ccccc1CNc1nc(Nc2ccccc2)ncc1C(F)(F)F`
CHEMBL5812384	Q05397	9.23	539.5 Da LogP 3.06 TPSA 152.4	1 viol.	✓ Clean	`COc1cc(C(N)=O)ccc1Nc1ncc(C(F)(F)F)c(NCc2ccc(C)n…`
CHEMBL5829684	Q05397	9.23	508.5 Da LogP 3.61 TPSA 116.3	1 viol.	✓ Clean	`CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3ccccc3N(C)S(…`
CHEMBL5844551	Q05397	9.23	523.5 Da LogP 3.31 TPSA 129.2	1 viol.	✓ Clean	`CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3cnc(C)cc3N(C…`
CHEMBL5848324	Q05397	9.23	508.5 Da LogP 3.65 TPSA 130.3	1 viol.	✓ Clean	`Cc1cccc(N(C)S(C)(=O)=O)c1CNc1nc(Nc2ccc(C(N)=O)c…`
CHEMBL5861426	Q05397	9.23	525.5 Da LogP 2.75 TPSA 152.4	1 viol.	✓ Clean	`COc1cc(C(N)=O)ccc1Nc1ncc(C(F)(F)F)c(NCc2cccnc2N…`
CHEMBL5908560	Q05397	9.23	523.5 Da LogP 3.39 TPSA 129.2	1 viol.	✓ Clean	`CCNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3ncccc3N(C)S…`
CHEMBL5974452	Q05397	9.23	523.5 Da LogP 3.31 TPSA 129.2	1 viol.	✓ Clean	`CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3ccc(C)nc3N(C…`
CHEMBL5979700	Q05397	9.23	538.6 Da LogP 3.75 TPSA 126.4	1 viol.	✓ Clean	`CCOC(=O)Cc1ccc(Nc2ncc(C(F)(F)F)c(NCc3cccnc3N(C)…`
CHEMBL6055162	Q05397	9.23	508.5 Da LogP 3.61 TPSA 116.3	1 viol.	✓ Clean	`CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3cccc(N(C)S(C…`
CHEMBL5419830	Q07912	9.22	697.8 Da LogP 6.71 TPSA 104.6	2 viol.	Alert	`Cc1cc(Nc2ncc3cc(-c4cccc(NC(=O)c5cccc(C(F)(F)F)c…`
CHEMBL5747235	Q05397	9.22	491.5 Da LogP 3.82 TPSA 123.9	✓ Ro5	✓ Clean	`Cc1ccc(C#N)cc1Nc1ncc(C(F)(F)F)c(NCc2cccnc2N(C)S…`
CHEMBL5772421	Q05397	9.22	549.6 Da LogP 3.46 TPSA 129.2	1 viol.	✓ Clean	`CN(c1ncccc1CNc1nc(Nc2ccc(CC(=O)NC3CC3)cc2)ncc1C…`
CHEMBL5810829	Q05397	9.22	524.5 Da LogP 2.81 TPSA 155.2	1 viol.	✓ Clean	`CN(c1ncccc1CNc1nc(Nc2cccc(CNC(N)=O)c2)ncc1C(F)(…`
CHEMBL5819631	Q05397	9.22	453.5 Da LogP 3.04 TPSA 113.0	✓ Ro5	✓ Clean	`CN(c1nccnc1CNc1nc(Nc2ccccc2)ncc1C(F)(F)F)S(C)(=…`
CHEMBL5910652	Q05397	9.22	508.5 Da LogP 3.65 TPSA 130.3	1 viol.	✓ Clean	`Cc1ccc(N(C)S(C)(=O)=O)c(CNc2nc(Nc3ccc(C(N)=O)cc…`
CHEMBL5910690	Q05397	9.22	496.5 Da LogP 2.14 TPSA 156.1	✓ Ro5	✓ Clean	`CN(c1nccnc1CNc1nc(Nc2ccc(C(N)=O)cc2)ncc1C(F)(F)…`
CHEMBL5915438	Q05397	9.22	581.6 Da LogP 3.39 TPSA 149.4	1 viol.	✓ Clean	`CC(C)C(CO)NC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3ccc…`
CHEMBL5962816	Q05397	9.22	493.5 Da LogP 4.00 TPSA 113.1	✓ Ro5	✓ Clean	`CCNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3cccc(S(C)(=…`
CHEMBL5989151	Q05397	9.22	465.5 Da LogP 4.56 TPSA 87.2	✓ Ro5	✓ Clean	`Cc1ccc(N(C)S(C)(=O)=O)cc1CNc1nc(Nc2ccccc2)ncc1C…`

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
ZINC100006936	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…`
ZINC100034225	1.000	245.2 Da LogP -0.70 TPSA 112.4	✓ Ro5	✓ Clean	`NC1=N/C(=C2\CCNC(=O)c3[nH]ccc32)C(=O)N1`
ZINC103133001	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…`
ZINC114407258	1.000	414.9 Da LogP 4.60 TPSA 93.1	✓ Ro5	✓ Clean	`CONC(=O)c1ccccc1Nc1cc(Nc2cc(C)nn2C(C)C)ncc1Cl`
ZINC115584290	1.000	368.4 Da LogP 1.38 TPSA 100.9	✓ Ro5	✓ Clean	`COc1cccc(Nc2ncnn3ccc(CN4CC[C@@H](N)[C@@H](O)C4)…`
ZINC11856414	1.000	229.2 Da LogP 2.24 TPSA 66.5	✓ Ro5	✓ Clean	`Fc1ccccc1Nc1ncnc2[nH]ncc12`
ZINC12501465	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…`
ZINC13673696	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)…`
ZINC145011494	1.000	406.4 Da LogP 2.80 TPSA 110.1	✓ Ro5	✓ Clean	`C[C@@H]1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)CN(C)C(=O)c…`
ZINC14951647	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…`
ZINC1534206554	1.000	478.9 Da LogP 4.59 TPSA 109.4	✓ Ro5	✓ Clean	`O=C(c1ccc(Oc2ccccc2)cc1Cl)c1c[nH]c2ncnc(N[C@@H]…`
ZINC154207229	1.000	364.4 Da LogP 1.82 TPSA 113.3	✓ Ro5	✓ Clean	`COc1cc(O)c2c(c1)/C=C/C[C@@H](O)[C@@H](O)C(=O)CC…`
ZINC1580161	1.000	208.3 Da LogP -0.33 TPSA 57.2	✓ Ro5	✓ Clean	`COCCOCCOCCOCCO`
ZINC16052118	1.000	340.4 Da LogP -0.28 TPSA 84.8	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCO`
ZINC16052257	1.000	384.5 Da LogP -0.26 TPSA 94.1	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC1634583	1.000	272.3 Da LogP 2.67 TPSA 98.0	✓ Ro5	✓ Clean	`O=C(O)c1cc(/C=C/c2cc(O)ccc2O)ccc1O`
ZINC17220120	1.000	272.3 Da LogP 2.67 TPSA 98.0	✓ Ro5	✓ Clean	`O=C(O)c1cc(/C=C\c2cc(O)ccc2O)ccc1O`
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`
ZINC1772820530	1.000	481.5 Da LogP 4.73 TPSA 86.3	✓ Ro5	✓ Clean	`CCn1cc(-c2ccc3c(c2)CCN3C(=O)Cc2cccc(OC(F)(F)F)c…`
ZINC1857623622	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…`
ZINC1903865418	1.000	478.9 Da LogP 4.59 TPSA 109.4	✓ Ro5	✓ Clean	`O=C(c1ccc(Oc2ccccc2)cc1Cl)c1c[nH]c2ncnc(N[C@@H]…`
ZINC1903865423	1.000	478.9 Da LogP 4.59 TPSA 109.4	✓ Ro5	✓ Clean	`O=C(c1ccc(Oc2ccccc2)cc1Cl)c1c[nH]c2ncnc(N[C@H]3…`
ZINC2004372	1.000	221.3 Da LogP 1.19 TPSA 66.4	✓ Ro5	✓ Clean	`O=S(=O)(O)CCCNC1CCCCC1`
ZINC21289032	1.000	330.2 Da LogP 3.57 TPSA 62.7	✓ Ro5	✓ Clean	`CNc1cc2c(Nc3cccc(Br)c3)ncnc2cn1`
ZINC2523077	1.000	226.0 Da LogP 1.02 TPSA 67.3	✓ Ro5	✓ Clean	`Brc1cncc(-c2nn[nH]n2)c1`
ZINC31262374	1.000	210.2 Da LogP 2.51 TPSA 44.9	✓ Ro5	✓ Clean	`O=C1Nc2ccccc2/C1=C\c1ccc[nH]1`
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`
ZINC34317654	1.000	472.6 Da LogP -0.23 TPSA 112.5	1 viol.	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO`
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`
ZINC35636073	1.000	491.5 Da LogP 4.14 TPSA 113.1	✓ Ro5	✓ Clean	`CS(=O)(=O)c1cccc(CNc2nc(Nc3ccc4c(c3)CCC(=O)N4)n…`
ZINC3814434	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…`
ZINC38226716	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(…`
ZINC3873925	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…`
ZINC3874586	1.000	210.2 Da LogP 2.51 TPSA 44.9	✓ Ro5	✓ Clean	`O=C1Nc2ccccc2/C1=C/c1ccc[nH]1`
ZINC3964325	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	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…`
ZINC43152599	1.000	368.4 Da LogP 1.38 TPSA 100.9	✓ Ro5	✓ Clean	`COc1cccc(Nc2ncnn3ccc(CN4CC[C@@H](N)[C@H](O)C4)c…`
ZINC43207851	1.000	306.4 Da LogP 3.47 TPSA 83.2	✓ Ro5	✓ Clean	`N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1`
ZINC44076059	1.000	428.5 Da LogP -0.24 TPSA 103.3	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC5210101	1.000	252.3 Da LogP -0.31 TPSA 66.4	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCO`
ZINC5615681	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…`
ZINC5997860	1.000	296.4 Da LogP -0.29 TPSA 75.6	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCO`
ZINC63539379	1.000	362.5 Da LogP 4.65 TPSA 78.5	✓ Ro5	✓ Clean	`c1ccc(CNc2nc(Nc3cc(C4CC4)[nH]n3)c3sccc3n2)cc1`
ZINC63539381	1.000	306.4 Da LogP 3.47 TPSA 83.2	✓ Ro5	✓ Clean	`N#CC[C@@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1`
ZINC6718723	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…`
ZINC958317941	1.000	364.4 Da LogP 1.82 TPSA 113.3	✓ Ro5	✓ Clean	`COc1cc(O)c2c(c1)C=CC[C@@H](O)[C@@H](O)C(=O)CCC[…`
ZINC98050687	1.000	470.5 Da LogP 3.16 TPSA 132.2	✓ Ro5	✓ Clean	`Cc1nc([C@](C)(O)CO)sc1-c1cnc(N)c(O[C@H](C)c2cc(…`
ZINC98091230	1.000	368.4 Da LogP 1.38 TPSA 100.9	✓ Ro5	✓ Clean	`COc1cccc(Nc2ncnn3ccc(CN4CC[C@H](N)[C@H](O)C4)c2…`
ZINC98208524	1.000	406.4 Da LogP 2.80 TPSA 110.1	✓ Ro5	✓ Clean	`C[C@H]1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)CN(C)C(=O)c2…`

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.