Protein profile

KP13_31885

Adenosylmethionine-8-amino-7-oxononanoate aminotransferase

Genome: KpKP13

Gene: bioA AHE45590.1 Structure source: Experimental + ColabFold UniProt A0A422Z2E3

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Amino acids 429

Annotations 7

Features 18

PDB binders 26

Druggability 0.536

Overview

Basic information about this protein and its source genome.

Accession: KP13_31885
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: bioA AHE45590.1
Status: annotated
Amino acids: 429
Structure source: Experimental + ColabFold

2.6.1.62

GO:0030170 Binding to pyridoxal 5' phosphate, 3-hydroxy-5-(hydroxymethyl)-2-methyl4-pyridine carboxaldehyde 5' phosphate, the biologically active form of vitamin B6. GO:0009102 The chemical reactions and pathways resulting in the formation of biotin, cis-tetrahydro-2-oxothieno(3,4-d)imidazoline-4-valeric acid. GO:0004015 Catalysis of the reaction: (8S)-8-amino-7-oxononanoate + S-adenosyl-L-methionine = S-adenosyl-4-methylsulfanyl-2-oxobutanoate + (7R,8S)-7,8-diammoniononanoate. GO:0008483 Catalysis of the transfer of an amino group to an acceptor, usually a 2-oxo acid. GO:0003824 Catalysis of a biochemical reaction at physiological temperatures. In biologically catalyzed reactions, the reactants are known as substrates, and the catalysts are naturally occurring macromolecular substances known as enzymes. Enzymes possess specific binding sites for substrates, and are usually composed wholly or largely of protein, but RNA that has catalytic activity (ribozyme) is often also regarded as enzymatic. GO:0005737 The contents of a cell excluding the plasma membrane and nucleus, but including other subcellular structures.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 29.748
Human E-value: 9.59e-36
Gut microbiome off-target: hit
Essential (DEG): Y
DEG identity (%): 58.513
DEG E-value: 0.0
Localization: Cytoplasmic
ColabFold pLDDT: 98.35

Selected Druggability evidence

PDB experimental structure

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 0.536

Structure 7UG3

Pocket Pocket 2

P2Rank 0.312

Structure 7UG3

Pocket Pocket 1

ColabFold model

FPocket 0.652 · Pocket 16

P2Rank 0.842 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 541 / 4744 genomes with a hit

Normalized 0.114

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 6 GO

Enzyme Commission (EC)

2.6.1.62

Gene Ontology (GO)

GO:0030170 Binding to pyridoxal 5' phosphate, 3-hydroxy-5-(hydroxymethyl)-2-methyl4-pyridine carboxaldehyde 5' phosphate, the biologically active form of vitamin B6.
GO:0009102 The chemical reactions and pathways resulting in the formation of biotin, cis-tetrahydro-2-oxothieno(3,4-d)imidazoline-4-valeric acid.
GO:0004015 Catalysis of the reaction: (8S)-8-amino-7-oxononanoate + S-adenosyl-L-methionine = S-adenosyl-4-methylsulfanyl-2-oxobutanoate + (7R,8S)-7,8-diammoniononanoate.
GO:0008483 Catalysis of the transfer of an amino group to an acceptor, usually a 2-oxo acid.
GO:0003824 Catalysis of a biochemical reaction at physiological temperatures. In biologically catalyzed reactions, the reactants are known as substrates, and the catalysts are naturally occurring macromolecular substances known as enzymes. Enzymes possess specific binding sites for substrates, and are usually composed wholly or largely of protein, but RNA that has catalytic activity (ribozyme) is often also regarded as enzymatic.
GO:0005737 The contents of a cell excluding the plasma membrane and nucleus, but including other subcellular structures.

Sequence Features

Domain/signature hits from InterPro and related databases.

18 records

Show feature table

Start	End	DB	Term	Name
5	421	Hamap	MF_00834	Adenosylmethionine-8-amino-7-oxononanoate aminotransferase [bioA].
5	421	InterPro	IPR005815	Adenosylmethionine--8-amino-7-oxononanoate aminotransferase BioA
61	330	FunFam	G3DSA:3.40.640.10:FF:000041	Adenosylmethionine-8-amino-7-oxononanoate aminotransferase
1	423	SUPERFAMILY	SSF53383	PLP-dependent transferases
1	423	InterPro	IPR015424	Pyridoxal phosphate-dependent transferase
26	420	Pfam	PF00202	Aminotransferase class-III
26	420	InterPro	IPR005814	Aminotransferase class-III
8	423	PANTHER	PTHR42684	ADENOSYLMETHIONINE-8-AMINO-7-OXONONANOATE AMINOTRANSFERASE
61	330	Gene3D	G3DSA:3.40.640.10	-
61	330	InterPro	IPR015421	Pyridoxal phosphate-dependent transferase, major domain
11	416	Gene3D	G3DSA:3.90.1150.10	Aspartate Aminotransferase, domain 1
11	416	InterPro	IPR015422	Pyridoxal phosphate-dependent transferase, small domain
13	421	NCBIfam	TIGR00508	adenosylmethionine--8-amino-7-oxononanoate transaminase
13	421	InterPro	IPR005815	Adenosylmethionine--8-amino-7-oxononanoate aminotransferase BioA
242	279	ProSitePatterns	PS00600	Aminotransferases class-III pyridoxal-phosphate attachment site.
242	279	InterPro	IPR005814	Aminotransferase class-III
6	421	CDD	cd00610	OAT_like
6	421	InterPro	IPR005814	Aminotransferase class-III

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

1 + 1

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

Entry	Method	Resolution	Chain	Coverage	Links	Status
PDB 7UG3	X-ray	1.90 Å	A,B,C,D	100.0% 1-429	PDBe RCSB PDBj File	Viewing
ColabFold KP13_31885	ColabFold	—	—	full sequence	—	Loaded

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
59				0.522
54				0.255
5				0.242

Pockets (P2RANK)

Showing top-ranked P2Rank candidates by probability. Probability is color-coded per P2Rank calibration: high (≥ 0.5), medium (0.2 – 0.49), low (< 0.2).

P2RANK	Score	Probability
1	11.25	0.602
2	9.66	0.519
3	8.55	0.457
4	7.6	0.401
5	6.71	0.342

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
16				0.652
8				0.285

Pockets (P2RANK)

Showing top-ranked P2Rank candidates by probability. Probability is color-coded per P2Rank calibration: high (≥ 0.5), medium (0.2 – 0.49), low (< 0.2).

P2RANK	Score	Probability
1	16.08	0.77
2	4.71	0.207
3	3.52	0.129
4	1.47	0.02
5	1.32	0.014

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.

176 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
2B1	4MQP	P9WQ81	394.3 Da LogP 3.60 TPSA 137.5	✓ Ro5	Alert	`Cc1c(c(c(cn1)COP(=O)(O)O)C/N=N/c2nc3ccccc3s2)O`
2B6	4MQQ	P9WQ81	422.4 Da LogP 3.11 TPSA 154.6	✓ Ro5	Alert	`Cc1c(c(c(cn1)COP(=O)(O)O)C/N=N/C(=O)c2nc3ccccc3…`
2B9	4MQR	P9WQ81	366.3 Da LogP 1.94 TPSA 153.7	✓ Ro5	Alert	`CC1=C(/C(=C\N=N\C(=O)c2ccncc2)/C(=CN1)COP(=O)(O…`
2BG	4CXR	P9WQ81	164.2 Da LogP 1.75 TPSA 38.9	✓ Ro5	✓ Clean	`c1ccc2c(c1)nc(s2)CN`
3G9	4W1X	P9WQ80	342.8 Da LogP 3.51 TPSA 40.6	✓ Ro5	✓ Clean	`CC(=O)c1ccc(cc1)N2CCN(CC2)C(=O)c3cccc(c3)Cl`
3GS	4W1V	P9WQ80	351.4 Da LogP 2.09 TPSA 74.6	✓ Ro5	✓ Clean	`COC(=O)c1c2n(c(c1C(=O)OC)c3cccc(c3)F)C[S@](=O)C2`
3VQ	4WYA	P9WQ81	204.3 Da LogP 1.91 TPSA 56.0	✓ Ro5	✓ Clean	`c1ccnc(c1)c2ccc(s2)C(=O)N`
3VR	4WYD	P9WQ81	201.3 Da LogP 1.65 TPSA 29.9	✓ Ro5	✓ Clean	`CNCc1ccc(cc1)Cn2cccn2`
3VS	4WYC	P9WQ81	187.2 Da LogP 0.97 TPSA 60.9	✓ Ro5	✓ Clean	`c1cc(ccc1C(=O)N)n2ccnc2`
3VW	4WYE	P9WQ81	189.3 Da LogP 1.87 TPSA 29.1	✓ Ro5	✓ Clean	`c1ccc(cc1)C(=O)C2CCNCC2`
3VX	4WYF	P9WQ81	187.2 Da LogP 1.85 TPSA 46.2	✓ Ro5	✓ Clean	`CC(=O)Nc1ccc2c(c1)C=CC2=O`
3W1	4WYG	P9WQ81	221.7 Da LogP 2.04 TPSA 43.8	✓ Ro5	✓ Clean	`c1cc(ccc1CN)Cn2cc(cn2)Cl`
40N	4XEW	P9WQ81	283.3 Da LogP 3.06 TPSA 51.3	✓ Ro5	✓ Clean	`c1ccc(c(c1)C2=CC(=O)c3cc4c(cc3N2)OCO4)F`
41E	4XJM	P9WQ81	414.5 Da LogP 4.23 TPSA 75.7	✓ Ro5	✓ Clean	`CC(=O)c1ccc(s1)C(=O)N2CCC(CC2)CCC(=O)Nc3cccc(c3…`
41F	4XJL	P9WQ81	339.4 Da LogP 3.05 TPSA 61.4	✓ Ro5	✓ Clean	`c1ccc(cc1)N2CCN(CC2)C(=O)Nc3ccc4c(c3)nns4`
41N	4XJP	P9WQ81	352.4 Da LogP 2.58 TPSA 59.1	✓ Ro5	✓ Clean	`CC(=O)c1ccc(cc1)N2CCN(CC2)C(=O)c3ccc4c(c3)OCO4`
41O	4XJO	P9WQ81	352.8 Da LogP 3.51 TPSA 40.6	✓ Ro5	✓ Clean	`c1cc(cc(c1)Cl)C(=O)N2CCN(CC2)c3ccc4c(c3)C=CC4=O`
6SQ	5KGT	P0A4X7	341.8 Da LogP 4.64 TPSA 37.4	✓ Ro5	✓ Clean	`CC(=O)c1ccc(cc1)N2CCC(CC2)C(=O)c3cccc(c3)Cl`
6SR	5KGS	P0A4X7	364.4 Da LogP 2.51 TPSA 59.1	✓ Ro5	✓ Clean	`c1cc2c(cc1C(=O)N3CCN(CC3)c4ccc5c(c4)CCC5=O)OCO2`
7B9	5TE2	P0A4X7	399.3 Da LogP 0.93 TPSA 165.0	1 viol.	✓ Clean	`Cc1c(c(c(cn1)COP(=O)(O)O)CNC2=CNC(=CC2=O)CCCO)O`
ACZ	1MLY	P12995	196.2 Da LogP 0.25 TPSA 89.3	✓ Ro5	✓ Clean	`C1=CC(C=CC1CC[C@@H](C(=O)O)N)N`
FOR	4WYC	P9WQ81	30.0 Da LogP -0.18 TPSA 17.1	✓ Ro5	✓ Clean	`C=O`
J4J	6ED7	P12995	227.2 Da LogP 0.68 TPSA 98.3	✓ Ro5	✓ Clean	`c1ccc(c(c1)[N+](=O)[O-])SCC(=O)NN`
KAP	4CXQ	P9WQ81	187.2 Da LogP 0.94 TPSA 80.4	✓ Ro5	✓ Clean	`C[C@@H](C(=O)CCCCCC(=O)O)N`
PL8	3TFU	P9WQ81	399.3 Da LogP 0.93 TPSA 165.0	1 viol.	✓ Clean	`Cc1c(c(c(cn1)COP(=O)(O)O)CNC2=CC=C(NC2=O)CCCO)O`
TAR	5UC7	D2TPI3	150.1 Da LogP -2.12 TPSA 115.1	✓ Ro5	✓ Clean	`[C@H]([C@@H](C(=O)O)O)(C(=O)O)O`

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
3G8	P9WQ81	—	327.4 Da LogP 3.93 TPSA 50.5	✓ Ro5	✓ Clean	`CCN(CC)c1ccc2c(c1)OC(=O)C(=C2)C(=O)c3cccs3`
CHEMBL1200545	P9WQ81	—	494.5 Da LogP 2.99 TPSA 107.0	✓ Ro5	✓ Clean	`CC(=O)OCC(=O)[C@@]1(OC(C)=O)[C@@H](C)C[C@H]2[C@…`
CHEMBL1201139	P9WQ81	—	384.5 Da LogP 4.58 TPSA 60.4	✓ Ro5	✓ Clean	`CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(C)C4=CC(…`
CHEMBL1299213	P9WQ81	—	354.5 Da LogP 3.64 TPSA 41.4	✓ Ro5	✓ Clean	`CC(C)n1c(N2CCN(C(=O)c3cccs3)CC2)nc2ccccc21`
CHEMBL1301524	P9WQ81	—	405.3 Da LogP 3.75 TPSA 40.6	✓ Ro5	✓ Clean	`CC(=O)c1ccc(N2CCN(C(=O)c3ccc(Br)cc3)CC2)c(F)c1`
CHEMBL1302669	P9WQ81	—	421.5 Da LogP 3.66 TPSA 93.8	✓ Ro5	✓ Clean	`CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(C)c3C2c2ccc(OC)c(…`
CHEMBL1303050	P9WQ81	—	333.3 Da LogP 3.23 TPSA 85.1	✓ Ro5	✓ Clean	`O=C(Nc1ncc2c(n1)CC(c1ccccc1)CC2=O)c1ccco1`
CHEMBL1305572	P9WQ81	—	377.4 Da LogP 1.46 TPSA 83.9	✓ Ro5	✓ Clean	`Cn1c(=O)c2c(nc(OCc3cccnc3)n2Cc2ccccc2)n(C)c1=O`
CHEMBL1306386	P9WQ81	—	454.6 Da LogP 2.26 TPSA 84.7	✓ Ro5	✓ Clean	`Cc1nc2nc(SCC(=O)NCCCN3CCOCC3)nn2c(C)c1Cc1ccccc1`
CHEMBL1307243	P9WQ81	—	335.4 Da LogP 3.47 TPSA 65.4	✓ Ro5	✓ Clean	`Cc1cc(C)n(-c2ccc(C(=O)Nc3ccc4c(c3)OCO4)cc2)n1`
CHEMBL1307837	P9WQ81	—	376.4 Da LogP 2.88 TPSA 93.9	✓ Ro5	✓ Clean	`Cc1cc2c(c(=O)n1Cc1cccnc1)C(c1cccs1)C(C#N)=C(N)O2`
CHEMBL1308221	P9WQ81	—	435.9 Da LogP 3.23 TPSA 81.8	✓ Ro5	✓ Clean	`Cc1c2cnn(CC(=O)NCc3ccccn3)c(=O)c2c(C)n1Cc1ccc(C…`
CHEMBL1310068	P9WQ81	—	334.8 Da LogP 3.12 TPSA 58.1	✓ Ro5	✓ Clean	`O=C(Nc1ccc(F)c(Cl)c1)C1CCCN(c2cnccn2)C1`
CHEMBL1312255	P9WQ81	—	290.3 Da LogP 4.13 TPSA 51.2	✓ Ro5	✓ Clean	`O=C(Nc1cccnc1)c1ccc(Oc2ccccc2)cc1`
CHEMBL1319207	P9WQ81	—	466.6 Da LogP 4.49 TPSA 77.7	✓ Ro5	✓ Clean	`CCOc1ccc(C(=O)Nc2cc3c(cc2N2CCCC2)n(CC)c(=O)n3CC…`
CHEMBL1320489	P9WQ81	—	310.4 Da LogP 3.85 TPSA 58.1	✓ Ro5	✓ Clean	`CC1CN(C(=O)Nc2ccc3snnc3c2)c2ccccc21`
CHEMBL1323069	P9WQ81	—	434.5 Da LogP 4.03 TPSA 52.9	✓ Ro5	✓ Clean	`COc1ccc2c(c1)c(C(=O)CN1CCC3(CC1)OCCO3)c(C)n2Cc1…`
CHEMBL1324067	P9WQ81	—	328.4 Da LogP 3.38 TPSA 65.7	✓ Ro5	✓ Clean	`C/C=C(/C)C(=O)OC(C)(C)[C@@H]1Cc2c(ccc3ccc(=O)oc…`
CHEMBL1324387	P9WQ81	—	348.8 Da LogP 4.53 TPSA 70.7	✓ Ro5	✓ Clean	`O=C(Nc1ccc(Cl)c(-c2nc3ccccc3[nH]2)c1)c1cccnc1`
CHEMBL1326515	P9WQ81	—	357.4 Da LogP 3.31 TPSA 58.4	✓ Ro5	✓ Clean	`COc1cc(-c2nnc(S)n2Cc2ccccc2)cc(OC)c1OC`
CHEMBL1330095	P9WQ81	—	362.4 Da LogP 3.15 TPSA 96.5	✓ Ro5	✓ Clean	`O=C(CSc1n[nH]c(-c2cccnc2)n1)Nc1ccnc2ccccc12`
CHEMBL1331390	P9WQ81	—	364.4 Da LogP 2.21 TPSA 84.9	✓ Ro5	✓ Clean	`COc1ccc(NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc1OC`
CHEMBL1333563	P9WQ81	—	242.3 Da LogP 1.30 TPSA 95.4	✓ Ro5	Alert	`Cc1c(C(N)=O)sc(N)c1C(=O)OC(C)C`
CHEMBL1335585	P9WQ81	—	327.3 Da LogP 1.91 TPSA 92.5	✓ Ro5	✓ Clean	`CC(=O)c1ccc(N2CCN(c3ncccn3)CC2)c([N+](=O)[O-])c1`
CHEMBL1336898	P9WQ81	—	333.4 Da LogP 1.95 TPSA 80.6	✓ Ro5	✓ Clean	`COC(=O)c1c(C(=O)OC)c(-c2ccccc2)n2c1C[S+]([O-])C2`
CHEMBL1338128	P9WQ81	—	285.3 Da LogP 1.95 TPSA 48.0	✓ Ro5	✓ Clean	`CN1CCN(c2[nH]cnc3c4cc(F)ccc4nc2-3)CC1`
CHEMBL1338285	P9WQ81	—	278.4 Da LogP 3.65 TPSA 26.9	✓ Ro5	✓ Clean	`C=C(C)n1c(=O)n(Cc2ccccc2C)c2ccccc21`
CHEMBL1340866	P9WQ81	—	369.4 Da LogP 3.68 TPSA 64.6	✓ Ro5	✓ Clean	`COC(=O)C1C(=O)C=C(Nc2ccc(F)cc2)CC1c1ccc(OC)cc1`
CHEMBL1340904	P9WQ81	—	358.5 Da LogP 3.68 TPSA 58.6	✓ Ro5	Alert	`COc1ccc(NC2CCCN(C(=O)c3ccc(C(C)=O)s3)C2)cc1`
CHEMBL1342451	P9WQ81	—	336.4 Da LogP 2.88 TPSA 66.5	✓ Ro5	✓ Clean	`CC(=O)c1ccc(NC(=O)C2CC(=O)N(Cc3ccccc3)C2)cc1`
CHEMBL1342774	P9WQ81	—	438.5 Da LogP 3.57 TPSA 77.3	✓ Ro5	✓ Clean	`C=CCn1c(COc2ccccc2F)nnc1SCCN1C(=O)c2ccccc2C1=O`
CHEMBL1343310	P9WQ81	—	375.9 Da LogP 4.34 TPSA 54.5	✓ Ro5	✓ Clean	`CC(=O)c1ccc(C(=O)N2CCCC(C(=O)c3ccc(Cl)cc3)C2)s1`
CHEMBL1344564	P9WQ81	—	371.5 Da LogP 3.72 TPSA 57.6	✓ Ro5	✓ Clean	`CC(=O)c1ccc(C(=O)N2CCCC(CO)(Cc3ccccc3C)C2)s1`
CHEMBL1345665	P9WQ81	—	410.5 Da LogP 2.86 TPSA 84.4	✓ Ro5	✓ Clean	`CCOC(=O)CNC(=O)c1sc2ncnc(N3CCc4ccccc4C3)c2c1C`
CHEMBL1346733	P9WQ81	—	387.4 Da LogP 0.01 TPSA 142.0	✓ Ro5	Alert	`CC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2C=C2C(=O)NC(=…`
CHEMBL1348250	P9WQ81	—	325.3 Da LogP 1.58 TPSA 88.6	✓ Ro5	✓ Clean	`COCCN1C(=O)c2ccc(C(=O)Nc3cccnc3)cc2C1=O`
CHEMBL1350707	P9WQ81	—	303.8 Da LogP 4.08 TPSA 51.8	✓ Ro5	✓ Clean	`Clc1ccc(CSc2nnc(-c3cccnc3)o2)cc1`
CHEMBL1350829	P9WQ81	—	396.8 Da LogP 3.53 TPSA 81.3	✓ Ro5	✓ Clean	`O=C1CCCc2c1cc(C(=O)NCc1ccco1)c(=O)n2-c1ccc(Cl)c…`
CHEMBL1359708	P9WQ81	—	367.8 Da LogP 3.89 TPSA 85.1	✓ Ro5	✓ Clean	`O=C(Nc1ncc2c(n1)CC(c1cccc(Cl)c1)CC2=O)c1ccco1`
CHEMBL1360391	P9WQ81	—	388.5 Da LogP 4.34 TPSA 59.8	✓ Ro5	✓ Clean	`Cc1ccc(-n2ncc3c2CC(C)(C)CC3NC(=O)CCc2cccnc2)cc1`
CHEMBL1362037	P9WQ81	—	378.4 Da LogP 2.94 TPSA 81.5	✓ Ro5	✓ Clean	`CC(CNC(=O)CCCn1ncn2c(cc3occc32)c1=O)c1ccccc1`
CHEMBL1363639	P9WQ81	—	464.6 Da LogP 3.32 TPSA 58.4	✓ Ro5	✓ Clean	`O=C(CSc1nc2c(c(=O)n1-c1ccccc1)SCC2)N1CCN(c2cccc…`
CHEMBL1368850	P9WQ81	—	323.4 Da LogP 2.73 TPSA 79.4	✓ Ro5	✓ Clean	`CCCCN1C(=O)c2ccc(C(=O)Nc3cccnc3)cc2C1=O`
CHEMBL1370314	P9WQ81	—	421.5 Da LogP 3.64 TPSA 85.3	✓ Ro5	✓ Clean	`Cc1ccc(Cc2c(C)nc3nc(SCC(=O)NCc4ccco4)nn3c2C)cc1`
CHEMBL1372754	P9WQ81	—	397.5 Da LogP 2.28 TPSA 72.6	✓ Ro5	✓ Clean	`Cc1nc2nc(SCC(=O)N3CCOCC3)nn2c(C)c1Cc1ccccc1`
CHEMBL1374181	P9WQ81	—	409.3 Da LogP 3.20 TPSA 42.0	✓ Ro5	✓ Clean	`O=C(c1ccc(Br)s1)N1CCN(Cc2ccc3c(c2)OCO3)CC1`
CHEMBL1374473	P9WQ81	—	399.4 Da LogP 2.24 TPSA 101.1	✓ Ro5	✓ Clean	`O=C(Nc1ccc(F)cc1)NC1CCN(Cc2nnnn2Cc2ccco2)CC1`
CHEMBL1375691	P9WQ81	—	421.5 Da LogP 1.43 TPSA 89.8	✓ Ro5	✓ Clean	`C[C@@H](C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)n1nnc2c…`
CHEMBL1380624	P9WQ81	—	454.9 Da LogP 3.33 TPSA 72.2	✓ Ro5	✓ Clean	`COc1ccc(C2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCN2CCOC…`
CHEMBL1381449	P9WQ81	—	370.5 Da LogP 4.79 TPSA 49.4	✓ Ro5	✓ Clean	`CC(=O)c1ccc(C(=O)N2CCCC(Nc3ccc(C(C)C)cc3)C2)s1`
CHEMBL1382858	P9WQ81	—	445.6 Da LogP 3.16 TPSA 90.9	✓ Ro5	✓ Clean	`Cc1ccc(-c2nnc(N3CCN(C(=O)CSc4nc[nH]n4)CC3)c3ccc…`
CHEMBL1383792	P9WQ81	—	411.5 Da LogP 1.88 TPSA 88.4	✓ Ro5	✓ Clean	`O=C(C1CCCN(S(=O)(=O)c2cccnc2)C1)N1CCn2c1nc1cccc…`
CHEMBL1385640	P9WQ81	—	348.4 Da LogP 2.73 TPSA 69.3	✓ Ro5	✓ Clean	`CC(=O)c1ccc(N2CCN(C(=O)c3ccc4[nH]cnc4c3)CC2)cc1`
CHEMBL1386751	P9WQ81	—	423.9 Da LogP 2.49 TPSA 64.4	✓ Ro5	✓ Clean	`O=C(CSc1nc2c(c(=O)n1-c1ccc(Cl)cc1)SCC2)N1CCOCC1`
CHEMBL1387694	P9WQ81	—	403.5 Da LogP 2.22 TPSA 64.4	✓ Ro5	✓ Clean	`CC1Cc2nc(SCC(=O)N3CCOCC3)n(-c3ccccc3)c(=O)c2S1`
CHEMBL1387840	P9WQ81	—	472.6 Da LogP 2.59 TPSA 82.9	✓ Ro5	✓ Clean	`CC(=O)c1ccc(N2CCN(S(=O)(=O)c3c(C(=O)N4CCCC4)c(C…`
CHEMBL1392406	P9WQ81	—	364.4 Da LogP 3.68 TPSA 70.7	✓ Ro5	Alert	`CC1=CC2=NC(=O)/C(=C\c3cc(C)n(-c4ccccc4F)c3C)C(=…`
CHEMBL1393068	P9WQ81	—	371.5 Da LogP 3.87 TPSA 58.4	✓ Ro5	✓ Clean	`COc1cc(-c2nnc(S)n2C(C)c2ccccc2)cc(OC)c1OC`
CHEMBL1393076	P9WQ81	—	326.5 Da LogP 3.64 TPSA 43.6	✓ Ro5	✓ Clean	`C#CCSc1nnc(-c2sc(-c3ccccc3)nc2C)n1C`
CHEMBL1395082	P9WQ81	—	400.4 Da LogP 3.94 TPSA 81.4	✓ Ro5	✓ Clean	`CC(Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1)C(=O)NCc1cccc…`
CHEMBL1401415	P9WQ81	—	323.3 Da LogP 2.83 TPSA 98.2	✓ Ro5	✓ Clean	`O=C(Nc1ncc2c(n1)CC(c1ccco1)CC2=O)c1ccco1`
CHEMBL1401616	P9WQ81	—	361.4 Da LogP 1.34 TPSA 82.5	✓ Ro5	✓ Clean	`COc1ccc(CCNC(=O)c2cnc3n(c2=O)CCS3)cc1OC`
CHEMBL1402584	P9WQ81	—	352.4 Da LogP 4.26 TPSA 67.4	✓ Ro5	✓ Clean	`COc1ccc(C(=O)Nc2cccc(NC(=O)c3cccs3)c2)cc1`
CHEMBL1404682	P9WQ81	—	490.9 Da LogP 4.90 TPSA 100.6	✓ Ro5	✓ Clean	`COc1ccc(C2c3c(-c4cc(Cl)c(C)cc4O)n[nH]c3C(=O)N2C…`
CHEMBL1405684	P9WQ81	—	509.4 Da LogP 4.22 TPSA 110.0	1 viol.	Alert	`O=C(O)CN1C(=O)/C(=C\c2cc(Br)ccc2OCc2ccc([N+](=O…`
CHEMBL1407638	P9WQ81	—	453.0 Da LogP 4.31 TPSA 67.2	✓ Ro5	✓ Clean	`Cc1nnc(N2CCC(C(=O)N3CCCCC3)CC2)c2nn(-c3ccc(Cl)c…`
CHEMBL1408394	P9WQ81	—	323.4 Da LogP 2.22 TPSA 98.3	✓ Ro5	✓ Clean	`Nn1c(SCc2nc3ccccc3[nH]2)nnc1-c1cccnc1`
CHEMBL1408519	P9WQ81	—	460.0 Da LogP 4.82 TPSA 87.1	✓ Ro5	✓ Clean	`CN1CCCC1CCOC(C)(c1ccccc1)c1ccc(Cl)cc1.O=C(O)/C=…`
CHEMBL1411315	P9WQ81	—	342.4 Da LogP 4.03 TPSA 70.7	✓ Ro5	✓ Clean	`Cc1cc(/C=C(/C#N)C(=O)Nc2ccccc2)c(C)n1-c1cccnc1`
CHEMBL1412379	P9WQ81	—	360.5 Da LogP 3.48 TPSA 49.4	✓ Ro5	✓ Clean	`CC(=O)c1ccc(C(=O)NC2CCCN(Cc3ccccc3F)C2)s1`
CHEMBL1415358	P9WQ81	—	463.5 Da LogP 1.88 TPSA 94.5	✓ Ro5	✓ Clean	`CCc1nn(CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c(=O)c2…`
CHEMBL1418989	P9WQ81	—	503.4 Da LogP 4.37 TPSA 101.3	1 viol.	✓ Clean	`O=C(CSc1nc2cc(C(=O)O)ccc2c(=O)n1-c1ccc(F)cc1)Nc…`
CHEMBL1420755	P9WQ81	—	351.3 Da LogP 3.37 TPSA 85.1	✓ Ro5	✓ Clean	`O=C(Nc1ncc2c(n1)CC(c1ccc(F)cc1)CC2=O)c1ccco1`
CHEMBL1421533	P9WQ81	—	386.5 Da LogP 4.23 TPSA 61.4	✓ Ro5	✓ Clean	`CCOC(=O)c1ccc2c(c1)nc(SCc1cn3ccsc3n1)n2CC`
CHEMBL1421893	P9WQ81	—	306.4 Da LogP 2.60 TPSA 51.0	✓ Ro5	✓ Clean	`Cn1nnc2cc(C(=O)N3CCC(c4ccccc4)C3)ccc21`
CHEMBL1421945	P9WQ81	—	353.4 Da LogP 3.13 TPSA 88.2	✓ Ro5	✓ Clean	`O=C(Nc1ccc(NS(=O)(=O)c2ccccc2)cc1)c1cccnc1`
CHEMBL1425139	P9WQ81	—	466.7 Da LogP 3.72 TPSA 75.4	✓ Ro5	✓ Clean	`Cc1ccc(Cc2c(C)nc3nc(SCC(=O)NCCCN4CCCCC4)nn3c2C)…`
CHEMBL1425961	P9WQ81	—	374.4 Da LogP 4.39 TPSA 84.7	✓ Ro5	✓ Clean	`COc1cc(-c2nc3ccccc3nc2-c2ccc(O)c(OC)c2)ccc1O`
CHEMBL1430509	P9WQ81	—	424.5 Da LogP 1.61 TPSA 78.7	✓ Ro5	✓ Clean	`O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1)N1CCN(CCO)CC1`
CHEMBL1430619	P9WQ81	—	366.3 Da LogP 2.47 TPSA 97.2	✓ Ro5	✓ Clean	`O=C(O)CCS(=O)(=O)c1nc(-c2cccs2)cc(C(F)(F)F)n1`
CHEMBL1431093	P9WQ81	—	494.4 Da LogP 2.88 TPSA 29.1	✓ Ro5	✓ Clean	`O=C(C[n+]1cc(-c2ccc(Cl)cc2)n2c1CCC2)N1c2ccccc2S…`
CHEMBL1431321	P9WQ81	—	384.5 Da LogP 3.17 TPSA 76.7	✓ Ro5	✓ Clean	`COc1cccc(CNC(=O)c2ccc(NC(=O)C3=CSCCO3)cc2)c1`
CHEMBL1435182	P9WQ81	—	351.4 Da LogP 2.09 TPSA 80.6	✓ Ro5	✓ Clean	`COC(=O)c1c(C(=O)OC)c(-c2ccc(F)cc2)n2c1C[S+]([O-…`
CHEMBL1438166	P9WQ81	—	302.4 Da LogP 3.86 TPSA 48.7	✓ Ro5	✓ Clean	`CCCOc1ccc2c3c(c(=O)oc2c1OCCC)CCC3`
CHEMBL1442527	P9WQ81	—	267.1 Da LogP 3.64 TPSA 42.0	✓ Ro5	✓ Clean	`O=C(Nc1cccnc1)c1ccc(Cl)c(Cl)c1`
CHEMBL1443767	P9WQ81	—	375.9 Da LogP 5.46 TPSA 69.3	1 viol.	✓ Clean	`CC1=C(C#N)C(c2cccnc2)C2=C(O)CC(c3ccc(Cl)cc3)CC2…`
CHEMBL1447650	P9WQ81	—	479.0 Da LogP 4.29 TPSA 109.3	✓ Ro5	Alert	`C=CCn1c(SCc2c(C(=O)OC)sc(N)c2C(=O)OC)nnc1-c1ccc…`
CHEMBL1449698	P9WQ81	—	354.4 Da LogP 1.72 TPSA 71.0	✓ Ro5	✓ Clean	`Oc1nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc2c1CCC2`
CHEMBL1452205	P9WQ81	—	258.3 Da LogP 2.35 TPSA 60.5	✓ Ro5	✓ Clean	`COc1ccc(C(=O)Nc2cccnc2)cc1OC`
CHEMBL1452358	P9WQ81	—	328.4 Da LogP 2.84 TPSA 40.6	✓ Ro5	✓ Clean	`CC(=O)c1ccc(N2CCN(C(=O)Cc3cccs3)CC2)cc1`
CHEMBL1456482	P9WQ81	—	373.9 Da LogP 3.07 TPSA 52.7	✓ Ro5	✓ Clean	`CC(=O)c1ccc(NC(=O)CN2CCN(c3ccccc3)CC2)cc1.Cl`
CHEMBL1456840	P9WQ81	—	455.5 Da LogP 3.29 TPSA 90.0	✓ Ro5	✓ Clean	`O=C(c1ccc(S(=O)(=O)Nc2ccccc2F)cc1)N1CCN(c2ccccc…`
CHEMBL1457455	P9WQ81	—	340.4 Da LogP 2.92 TPSA 40.6	✓ Ro5	✓ Clean	`CC(=O)c1ccc(N2CCN(C(=O)Cc3ccccc3)CC2)c(F)c1`
CHEMBL1460821	P9WQ81	—	443.9 Da LogP 2.46 TPSA 80.6	✓ Ro5	✓ Clean	`O=C1CCCc2c1cc(C(=O)NCCCN1CCOCC1)c(=O)n2-c1ccc(C…`
CHEMBL1464894	P9WQ81	—	314.3 Da LogP 2.76 TPSA 69.7	✓ Ro5	✓ Clean	`COc1cc(/C=C/C(=O)Nc2cccnc2)cc(OC)c1OC`
CHEMBL1476435	P9WQ81	—	251.3 Da LogP 4.01 TPSA 30.0	✓ Ro5	✓ Clean	`CC1(C)CC(=O)C=C(c2ccc3ncccc3c2)C1`
CHEMBL1487890	P9WQ81	—	411.4 Da LogP 4.27 TPSA 58.4	✓ Ro5	✓ Clean	`COc1cc(-c2nnc(S)n2-c2cccc(C(F)(F)F)c2)cc(OC)c1OC`
CHEMBL1534570	P9WQ81	—	457.6 Da LogP 2.43 TPSA 89.3	✓ Ro5	✓ Clean	`Cc1ccccc1-n1c(SCC(=O)N(C)C2CCS(=O)(=O)C2)nc2ccc…`
CHEMBL1536441	P9WQ81	—	378.4 Da LogP 3.07 TPSA 81.4	✓ Ro5	✓ Clean	`Cc1c(OC(C)C(=O)NCc2ccccn2)ccc2c3c(c(=O)oc12)CCC3`
L41	P9WQ81	—	402.4 Da LogP 3.86 TPSA 102.3	✓ Ro5	✓ Clean	`CCCc1c(ccc(c1O)C(=O)C)OCCCOc2ccc(cc2)OCC(=O)O`

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
ZINC10211599	1.000	471.6 Da LogP 2.74 TPSA 89.3	✓ Ro5	✓ Clean	`Cc1cccc(-n2c(SCC(=O)N(C)[C@@H]3CCS(=O)(=O)C3)nc…`
ZINC10211600	1.000	471.6 Da LogP 2.74 TPSA 89.3	✓ Ro5	✓ Clean	`Cc1cccc(-n2c(SCC(=O)N(C)[C@H]3CCS(=O)(=O)C3)nc3…`
ZINC12597119	1.000	388.5 Da LogP 2.24 TPSA 76.2	✓ Ro5	✓ Clean	`CCOC(=O)C1(CCc2ccccc2)CCN(C(=O)CN2CCOC2=O)CC1`
ZINC12655011	1.000	384.5 Da LogP 4.58 TPSA 60.4	✓ Ro5	✓ Clean	`CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(C)C4=CC(…`
ZINC13480102	1.000	328.4 Da LogP 3.38 TPSA 65.7	✓ Ro5	✓ Clean	`C/C=C(\C)C(=O)OC(C)(C)[C@@H]1Cc2c(ccc3ccc(=O)oc…`
ZINC13783385	1.000	384.5 Da LogP 4.58 TPSA 60.4	✓ Ro5	✓ Clean	`CC(=O)O[C@@]1(C(C)=O)CC[C@@H]2[C@H]3C=C(C)C4=CC…`
ZINC155802	1.000	327.4 Da LogP 3.93 TPSA 50.5	✓ Ro5	✓ Clean	`CCN(CC)c1ccc2cc(C(=O)c3cccs3)c(=O)oc2c1`
ZINC1736859	1.000	384.5 Da LogP 4.58 TPSA 60.4	✓ Ro5	✓ Clean	`CC(=O)O[C@]1(C(C)=O)CC[C@@H]2[C@H]3C=C(C)C4=CC(…`
ZINC1857621924	1.000	384.5 Da LogP 4.58 TPSA 60.4	✓ Ro5	✓ Clean	`CC(=O)O[C@@]1(C(C)=O)CC[C@@H]2[C@@H]3C=C(C)C4=C…`
ZINC1903870771	1.000	328.4 Da LogP 3.38 TPSA 65.7	✓ Ro5	✓ Clean	`CC=C(C)C(=O)OC(C)(C)[C@@H]1Cc2c(ccc3ccc(=O)oc23…`
ZINC1903870772	1.000	328.4 Da LogP 3.38 TPSA 65.7	✓ Ro5	✓ Clean	`CC=C(C)C(=O)OC(C)(C)[C@H]1Cc2c(ccc3ccc(=O)oc23)…`
ZINC19857915	1.000	443.9 Da LogP 2.46 TPSA 80.6	✓ Ro5	✓ Clean	`O=C1CCCc2c1cc(C(=O)NCCCN1CCOCC1)c(=O)n2-c1ccc(C…`
ZINC2008857	1.000	328.4 Da LogP 3.38 TPSA 65.7	✓ Ro5	✓ Clean	`C/C=C(/C)C(=O)OC(C)(C)[C@H]1Cc2c(ccc3ccc(=O)oc2…`
ZINC23157094	1.000	446.5 Da LogP 2.80 TPSA 98.4	✓ Ro5	✓ Clean	`COC(=O)C1CCN([C@@H](c2ccc(OC)c(OC)c2)c2sc3nc(C)…`
ZINC23157097	1.000	446.5 Da LogP 2.80 TPSA 98.4	✓ Ro5	✓ Clean	`COC(=O)C1CCN([C@H](c2ccc(OC)c(OC)c2)c2sc3nc(C)n…`
ZINC2484075	1.000	333.3 Da LogP 3.23 TPSA 85.1	✓ Ro5	✓ Clean	`O=C(Nc1ncc2c(n1)C[C@@H](c1ccco1)CC2=O)c1ccccc1`
ZINC253529931	1.000	384.5 Da LogP 4.58 TPSA 60.4	✓ Ro5	✓ Clean	`CC(=O)O[C@@]1(C(C)=O)CC[C@@H]2[C@H]3C=C(C)C4=CC…`
ZINC286948	1.000	333.3 Da LogP 3.23 TPSA 85.1	✓ Ro5	✓ Clean	`O=C(Nc1ncc2c(n1)C[C@H](c1ccco1)CC2=O)c1ccccc1`
ZINC2993436	1.000	302.4 Da LogP 3.86 TPSA 48.7	✓ Ro5	✓ Clean	`CCCOc1ccc2c3c(c(=O)oc2c1OCCC)CCC3`
ZINC3410205	1.000	438.5 Da LogP 3.57 TPSA 77.3	✓ Ro5	✓ Clean	`C=CCn1c(COc2ccccc2F)nnc1SCCN1C(=O)c2ccccc2C1=O`
ZINC3413526	1.000	357.5 Da LogP 4.46 TPSA 46.1	✓ Ro5	✓ Clean	`O=C(CSc1nncs1)N1c2ccccc2Sc2ccccc21`
ZINC36384958	1.000	384.5 Da LogP 4.58 TPSA 60.4	✓ Ro5	✓ Clean	`CC(=O)O[C@@]1(C(C)=O)CC[C@@H]2[C@H]3C=C(C)C4=CC…`
ZINC37866356	1.000	377.4 Da LogP 1.46 TPSA 83.9	✓ Ro5	✓ Clean	`Cn1c(=O)c2c(nc(OCc3cccnc3)n2Cc2ccccc2)n(C)c1=O`
ZINC3874188	1.000	384.5 Da LogP 4.58 TPSA 60.4	✓ Ro5	✓ Clean	`CC(=O)O[C@]1(C(C)=O)CC[C@@H]2[C@@H]3C=C(C)C4=CC…`
ZINC3874190	1.000	384.5 Da LogP 4.58 TPSA 60.4	✓ Ro5	✓ Clean	`CC(=O)O[C@]1(C(C)=O)CC[C@@H]2[C@@H]3C=C(C)C4=CC…`
ZINC39375676	1.000	384.5 Da LogP 4.58 TPSA 60.4	✓ Ro5	✓ Clean	`CC(=O)O[C@@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(C)C4=CC…`
ZINC4025285	1.000	384.5 Da LogP 4.58 TPSA 60.4	✓ Ro5	✓ Clean	`CC(=O)O[C@]1(C(C)=O)CC[C@@H]2[C@@H]3C=C(C)C4=CC…`
ZINC4025286	1.000	384.5 Da LogP 4.58 TPSA 60.4	✓ Ro5	✓ Clean	`CC(=O)O[C@]1(C(C)=O)CC[C@@H]2[C@H]3C=C(C)C4=CC(…`
ZINC4025288	1.000	384.5 Da LogP 4.58 TPSA 60.4	✓ Ro5	✓ Clean	`CC(=O)O[C@]1(C(C)=O)CC[C@@H]2[C@@H]3C=C(C)C4=CC…`
ZINC4097467	1.000	384.5 Da LogP 4.58 TPSA 60.4	✓ Ro5	✓ Clean	`CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(C)C4=CC(…`
ZINC429449	1.000	257.3 Da LogP 2.48 TPSA 74.8	✓ Ro5	✓ Clean	`CC(=O)c1c(C)[nH]c(C(=O)Nc2cccnc2)c1C`
ZINC4344228	1.000	221.7 Da LogP 2.04 TPSA 43.8	✓ Ro5	✓ Clean	`NCc1ccc(Cn2cc(Cl)cn2)cc1`
ZINC442813	1.000	242.3 Da LogP 1.30 TPSA 95.4	✓ Ro5	Alert	`Cc1c(C(N)=O)sc(N)c1C(=O)OC(C)C`
ZINC4556829	1.000	384.5 Da LogP 4.58 TPSA 60.4	✓ Ro5	✓ Clean	`CC(=O)O[C@@]1(C(C)=O)CC[C@@H]2[C@H]3C=C(C)C4=CC…`
ZINC477454	1.000	277.4 Da LogP 3.43 TPSA 51.8	✓ Ro5	✓ Clean	`C=C(C)CSc1nc(N)c2c3c(sc2n1)CCC3`
ZINC4921802	1.000	364.4 Da LogP 3.68 TPSA 70.7	✓ Ro5	Alert	`CC1=CC2=NC(=O)/C(=C\c3cc(C)n(-c4ccccc4F)c3C)C(=…`
ZINC5179146	1.000	328.4 Da LogP 3.38 TPSA 65.7	✓ Ro5	✓ Clean	`C/C=C(/C)C(=O)OC(C)(C)[C@@H]1Cc2c(ccc3ccc(=O)oc…`
ZINC5235794	1.000	278.4 Da LogP 3.65 TPSA 26.9	✓ Ro5	✓ Clean	`C=C(C)n1c(=O)n(Cc2ccccc2C)c2ccccc21`
ZINC5581788	1.000	283.3 Da LogP 3.06 TPSA 51.3	✓ Ro5	✓ Clean	`O=c1cc(-c2ccccc2F)[nH]c2cc3c(cc12)OCO3`
ZINC6714399	1.000	359.4 Da LogP 2.39 TPSA 107.9	✓ Ro5	✓ Clean	`COc1ccc(CCN(C)c2ccc(C(N)=O)cc2[N+](=O)[O-])cc1OC`
ZINC874550	1.000	366.3 Da LogP 2.47 TPSA 97.2	✓ Ro5	✓ Clean	`O=C(O)CCS(=O)(=O)c1nc(-c2cccs2)cc(C(F)(F)F)n1`
ZINC495570	0.952	291.4 Da LogP 3.82 TPSA 51.8	✓ Ro5	✓ Clean	`C=C(C)CSc1nc(N)c2c3c(sc2n1)CCCC3`
ZINC2956696	0.949	316.4 Da LogP 4.25 TPSA 48.7	✓ Ro5	✓ Clean	`CCCOc1ccc2c3c(c(=O)oc2c1OCCC)CCCC3`
ZINC4815355	0.930	305.5 Da LogP 4.21 TPSA 51.8	✓ Ro5	✓ Clean	`C=C(C)CSc1nc(N)c2c3c(sc2n1)CCCCC3`
ZINC3896467	0.929	330.4 Da LogP 4.46 TPSA 51.5	✓ Ro5	✓ Clean	`COc1ccc(Nc2c(-c3ccc(C)cc3)nc3cnccn23)cc1`
ZINC3896515	0.929	330.4 Da LogP 4.46 TPSA 51.5	✓ Ro5	✓ Clean	`COc1ccc(-c2nc3cnccn3c2Nc2ccc(C)cc2)cc1`
ZINC3655124	0.896	380.4 Da LogP 2.86 TPSA 97.2	✓ Ro5	✓ Clean	`O=C(O)CCCS(=O)(=O)c1nc(-c2cccs2)cc(C(F)(F)F)n1`
ZINC12702313	0.893	402.5 Da LogP 2.63 TPSA 76.2	✓ Ro5	✓ Clean	`CCOC(=O)C1(CCCc2ccccc2)CCN(C(=O)CN2CCOC2=O)CC1`
ZINC9662656	0.887	457.6 Da LogP 2.43 TPSA 89.3	✓ Ro5	✓ Clean	`Cc1ccccc1-n1c(SCC(=O)N(C)[C@@H]2CCS(=O)(=O)C2)n…`
ZINC9662657	0.887	457.6 Da LogP 2.43 TPSA 89.3	✓ Ro5	✓ Clean	`Cc1ccccc1-n1c(SCC(=O)N(C)[C@H]2CCS(=O)(=O)C2)nc…`

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.