Protein profile

KP13_10598

Peptidase B

Genome: KpKP13

Gene: pepB ANJ86592.1 Structure source: AlphaFold + ColabFold UniProt A0A0H3H1H0

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Amino acids 428

Annotations 7

Features 27

PDB binders 10

Druggability 0.566

Overview

Basic information about this protein and its source genome.

Accession: KP13_10598
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: pepB ANJ86592.1
Status: annotated
Amino acids: 428
Structure source: AlphaFold + ColabFold

3.4.11.23

GO:0030145 Binding to a manganese ion (Mn). GO:0019538 The chemical reactions and pathways involving a protein. Includes protein modification. GO:0005737 The contents of a cell excluding the plasma membrane and nucleus, but including other subcellular structures. GO:0046872 Binding to a metal ion. GO:0006508 The hydrolysis of proteins into smaller polypeptides and/or amino acids by cleavage of their peptide bonds. GO:0070006 Catalysis of the hydrolysis of a single N-terminal amino acid residue from a polypeptide chain by a mechanism in which water acts as a nucleophile, one or two metal ions hold the water molecule in place, and charged amino acid side chains are ligands for the metal ions.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 40.164
Human E-value: 2.69e-18
Gut microbiome off-target: hit
Essential (DEG): Y
DEG identity (%): 41.25
DEG E-value: 6.38e-59
Localization: Cytoplasmic
ColabFold pLDDT: 97.76

Selected Druggability evidence

AlphaFold / UniProt model

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 0.566

Structure A0A0H3H1H0

Pocket Pocket 23

P2Rank 0.738

Structure A0A0H3H1H0

Pocket Pocket 1

ColabFold model

FPocket 0.524 · Pocket 2

P2Rank 0.836 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 146 / 4744 genomes with a hit

Normalized 0.031

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)

3.4.11.23

Gene Ontology (GO)

GO:0030145 Binding to a manganese ion (Mn).
GO:0019538 The chemical reactions and pathways involving a protein. Includes protein modification.
GO:0005737 The contents of a cell excluding the plasma membrane and nucleus, but including other subcellular structures.
GO:0046872 Binding to a metal ion.
GO:0006508 The hydrolysis of proteins into smaller polypeptides and/or amino acids by cleavage of their peptide bonds.
GO:0070006 Catalysis of the hydrolysis of a single N-terminal amino acid residue from a polypeptide chain by a mechanism in which water acts as a nucleophile, one or two metal ions hold the water molecule in place, and charged amino acid side chains are ligands for the metal ions.

Sequence Features

Domain/signature hits from InterPro and related databases.

27 records

Show feature table

Start	End	DB	Term	Name
98	427	FunFam	G3DSA:3.40.630.10:FF:000037	Peptidase B
5	81	Pfam	PF12404	Peptidase
5	81	InterPro	IPR047620	Peptidase M17, peptidase B-like, N-terminal domain
107	426	SUPERFAMILY	SSF53187	Zn-dependent exopeptidases
190	207	PRINTS	PR00481	Cytosol aminopeptidase signature
190	207	InterPro	IPR011356	Peptidase M17, leucine aminopeptidase/peptidase B
299	314	PRINTS	PR00481	Cytosol aminopeptidase signature
299	314	InterPro	IPR011356	Peptidase M17, leucine aminopeptidase/peptidase B
271	291	PRINTS	PR00481	Cytosol aminopeptidase signature
271	291	InterPro	IPR011356	Peptidase M17, leucine aminopeptidase/peptidase B
212	233	PRINTS	PR00481	Cytosol aminopeptidase signature
212	233	InterPro	IPR011356	Peptidase M17, leucine aminopeptidase/peptidase B
249	270	PRINTS	PR00481	Cytosol aminopeptidase signature
249	270	InterPro	IPR011356	Peptidase M17, leucine aminopeptidase/peptidase B
84	426	PANTHER	PTHR11963	LEUCINE AMINOPEPTIDASE-RELATED
84	426	InterPro	IPR011356	Peptidase M17, leucine aminopeptidase/peptidase B
275	282	ProSitePatterns	PS00631	Cytosol aminopeptidase signature.
275	282	InterPro	IPR000819	Peptidase M17, leucyl aminopeptidase, C-terminal
109	421	Pfam	PF00883	Cytosol aminopeptidase family, catalytic domain
109	421	InterPro	IPR000819	Peptidase M17, leucyl aminopeptidase, C-terminal
98	428	Gene3D	G3DSA:3.40.630.10	Zn peptidases
47	425	CDD	cd00433	Peptidase_M17
47	425	InterPro	IPR011356	Peptidase M17, leucine aminopeptidase/peptidase B
1	428	PIRSF	PIRSF036388	Ctsl_amnpptdse_B
1	428	InterPro	IPR008330	Peptidase M17, peptidase B
3	427	Hamap	MF_00504	Peptidase B [pepB].
3	427	InterPro	IPR008330	Peptidase M17, peptidase B

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 + 2

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

Entry	Method	Resolution	Chain	Coverage	Links	Status
AlphaFold AF_A0A0H3H1H0	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_10598	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
23				0.566
5				0.365
18				0.29

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	9.45	0.508
2	8.18	0.435
3	2.49	0.069
4	1.47	0.02

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				0.524
27				0.462
8				0.302

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	9.88	0.531
2	7.7	0.407
3	1.37	0.016
4	1.06	0.007
5	1.02	0.006

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.

160 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
1OT	4K3N	Q8IL11	253.2 Da LogP 1.01 TPSA 101.4	✓ Ro5	✓ Clean	`c1cnn(c1)c2ccc(cc2)[C@H](N)P(=O)(O)O`
3MW	4R7M	Q8IL11	351.4 Da LogP 1.43 TPSA 122.3	✓ Ro5	✓ Clean	`c1cnn(c1)c2ccc(cc2)[C@H](C(=O)NO)NC(=O)c3ccc(cc…`
AHY	2J9A	P00727	203.3 Da LogP 1.12 TPSA 83.5	✓ Ro5	✓ Clean	`CCCCCCC[C@H]([C@@H](C(=O)O)O)N`
BES	3H8G	O86436	308.4 Da LogP 0.53 TPSA 112.7	✓ Ro5	✓ Clean	`CC(C)C[C@@H](C(=O)O)NC(=O)[C@H]([C@@H](Cc1ccccc…`
DGZ	3T8W	Q8IL11	1010.2 Da LogP 2.97 TPSA 270.4	3 viol.	✓ Clean	`C#CCCCC(=O)NCCCCC(C(=O)N)NC(=O)C(Cc1ccc(cc1)C(=…`
PLU	1LCP	P00727	167.1 Da LogP 0.49 TPSA 83.6	✓ Ro5	✓ Clean	`CC(C)C[C@H](N)P(=O)(O)O`
R5T	4R6T	Q8IL11	332.4 Da LogP 1.94 TPSA 105.5	✓ Ro5	✓ Clean	`CC(C)(C)OC(=O)N[C@@H](c1ccc(cc1)n2cccn2)C(=O)NO`
R5X	4R76	Q8IL11	351.4 Da LogP 1.43 TPSA 122.3	✓ Ro5	✓ Clean	`c1cc(cc(c1)N)C(=O)N[C@H](c2ccc(cc2)n3cccn3)C(=O…`
TOD	4X2T	Q8IL11	338.4 Da LogP 0.46 TPSA 136.0	✓ Ro5	✓ Clean	`CC(C)C[C@H]([C@@H](C(=O)NO)O)C(=O)N[C@@H](c1ccc…`
ZED	2EWB	P00727	325.5 Da LogP 2.40 TPSA 57.6	✓ Ro5	✓ Clean	`C[C@H](CS)C(=O)N1C[C@H](C[C@H]1C(=O)O)Sc2ccccc2`

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
CHEMBL3359700	Q8IL11	10.96	351.4 Da LogP 1.43 TPSA 122.3	✓ Ro5	✓ Clean	`Nc1ccc(C(=O)NC(C(=O)NO)c2ccc(-n3cccn3)cc2)cc1`
CHEMBL3359698	Q8IL11	10.92	354.3 Da LogP 1.99 TPSA 96.3	✓ Ro5	✓ Clean	`O=C(NC(C(=O)NO)c1ccc(-n2cccn2)cc1)c1ccc(F)cc1`
CHEMBL3359699	Q8IL11	10.85	351.4 Da LogP 1.43 TPSA 122.3	✓ Ro5	✓ Clean	`Nc1cccc(C(=O)NC(C(=O)NO)c2ccc(-n3cccn3)cc2)c1`
CHEMBL3359691	Q8IL11	10.80	288.3 Da LogP 0.94 TPSA 96.3	✓ Ro5	✓ Clean	`CCC(=O)NC(C(=O)NO)c1ccc(-n2cccn2)cc1`
CHEMBL3359690	Q8IL11	10.72	274.3 Da LogP 0.55 TPSA 96.3	✓ Ro5	✓ Clean	`CC(=O)NC(C(=O)NO)c1ccc(-n2cccn2)cc1`
CHEMBL3359693	Q8IL11	10.55	316.4 Da LogP 1.58 TPSA 96.3	✓ Ro5	✓ Clean	`CC(C)(C)C(=O)NC(C(=O)NO)c1ccc(-n2cccn2)cc1`
CHEMBL3359688	Q8IL11	10.52	332.4 Da LogP 1.94 TPSA 105.5	✓ Ro5	✓ Clean	`CC(C)(C)OC(=O)NC(C(=O)NO)c1ccc(-n2cccn2)cc1`
CHEMBL3359697	Q8IL11	10.46	354.3 Da LogP 1.99 TPSA 96.3	✓ Ro5	✓ Clean	`O=C(NC(C(=O)NO)c1ccc(-n2cccn2)cc1)c1cccc(F)c1`
CHEMBL3359694	Q8IL11	10.42	331.4 Da LogP 1.52 TPSA 108.3	✓ Ro5	✓ Clean	`CC(C)(C)NC(=O)NC(C(=O)NO)c1ccc(-n2cccn2)cc1`
CHEMBL3359692	Q8IL11	10.28	302.3 Da LogP 1.19 TPSA 96.3	✓ Ro5	✓ Clean	`CC(C)C(=O)NC(C(=O)NO)c1ccc(-n2cccn2)cc1`
CHEMBL3359695	Q8IL11	9.81	336.4 Da LogP 1.85 TPSA 96.3	✓ Ro5	✓ Clean	`O=C(NC(C(=O)NO)c1ccc(-n2cccn2)cc1)c1ccccc1`
CHEMBL1090914	P28839	8.34	215.2 Da LogP 1.08 TPSA 83.6	✓ Ro5	✓ Clean	`NC(CCc1ccccc1)P(=O)(O)O`
2X0	P28839	8.30	215.2 Da LogP 1.08 TPSA 83.6	✓ Ro5	✓ Clean	`c1ccc(cc1)CC[C@H](N)P(=O)(O)O`
CHEMBL2103847	P28838	8.30	406.5 Da LogP 1.86 TPSA 125.0	✓ Ro5	✓ Clean	`CC(C)C[C@@H](C(=O)N[C@H](C(=O)OC1CCCC1)c1ccccc1…`
CHEMBL289824	P28839	8.11	199.2 Da LogP 1.37 TPSA 63.3	✓ Ro5	✓ Clean	`NC(CCc1ccccc1)[PH](=O)O`
CHEMBL88808	Q8IL11	8.00	377.4 Da LogP 2.82 TPSA 120.9	✓ Ro5	✓ Clean	`NC(CCc1ccccc1)P(=O)(O)CC(Cc1ccc(O)cc1)C(=O)O`
CHEMBL327844	Q8IL11	7.89	361.4 Da LogP 3.12 TPSA 100.6	✓ Ro5	✓ Clean	`NC(CCc1ccccc1)P(=O)(O)CC(Cc1ccccc1)C(=O)O`
CHEMBL3355104	P28839	7.70	391.4 Da LogP 2.61 TPSA 120.9	✓ Ro5	✓ Clean	`NC(CCc1ccc(CO)cc1)P(=O)(O)CC(Cc1ccccc1)C(=O)O`
CHEMBL28650	P28838	7.52	474.6 Da LogP -0.95 TPSA 208.1	1 viol.	✓ Clean	`CC(C)C[C@@H](N)[C@H](O)C(=O)N[C@H](C(=O)N[C@H](…`
CHEMBL4209822	P28839	7.52	338.4 Da LogP 0.46 TPSA 136.0	✓ Ro5	✓ Clean	`CC(C)C[C@H](C(=O)N[C@H](C(=O)O)c1ccccc1)[C@H](O…`
CHEMBL3355106	P28839	7.41	362.4 Da LogP 2.51 TPSA 113.5	✓ Ro5	✓ Clean	`NC(CCc1ccncc1)P(=O)(O)CC(Cc1ccccc1)C(=O)O`
37B	P28838	7.35	361.4 Da LogP 3.12 TPSA 100.6	✓ Ro5	✓ Clean	`c1ccc(cc1)CC[C@H](N)P(=O)(C[C@@H](Cc2ccccc2)C(=…`
CHEMBL3355105	P28839	7.30	362.4 Da LogP 2.51 TPSA 113.5	✓ Ro5	✓ Clean	`NC(CCc1cccnc1)P(=O)(O)CC(Cc1ccccc1)C(=O)O`
CHEMBL88476	P28838	7.22	115.2 Da LogP 0.56 TPSA 43.1	✓ Ro5	✓ Clean	`CC(C)CC(N)C=O`
CHEMBL2153736	P28838	7.19	279.3 Da LogP 2.33 TPSA 100.6	✓ Ro5	✓ Clean	`CC(C)CC(CP(=O)(O)[C@@H](N)CC(C)C)C(=O)O`
CHEMBL328319	P28838	7.19	279.3 Da LogP 2.33 TPSA 100.6	✓ Ro5	✓ Clean	`CC(C)CC(CP(=O)(O)C(N)CC(C)C)C(=O)O`
CHEMBL327182	P28838	7.13	327.4 Da LogP 2.92 TPSA 100.6	✓ Ro5	✓ Clean	`CC(C)CC(CP(=O)(O)C(N)CCc1ccccc1)C(=O)O`
CHEMBL3355110	P28839	7.13	391.4 Da LogP 1.97 TPSA 139.5	✓ Ro5	✓ Clean	`NCc1ccc(CC(CP(=O)(O)C(N)CCc2cccnc2)C(=O)O)cc1`
CHEMBL284501	P28838	7.12	199.2 Da LogP 0.66 TPSA 69.4	✓ Ro5	✓ Clean	`COC(=O)/C=C\C(=O)[C@@H](N)CC(C)C`
CHEMBL3359689	Q8IL11	7.07	268.7 Da LogP 0.80 TPSA 93.2	✓ Ro5	✓ Clean	`Cl.NC(C(=O)NO)c1ccc(-n2cccn2)cc1`
CHEMBL4206158	P28839	7.00	406.5 Da LogP 1.86 TPSA 125.0	✓ Ro5	✓ Clean	`CC(C)C[C@H](C(=O)N[C@H](C(=O)OC1CCCC1)c1ccccc1)…`
CHEMBL3355111	P28839	6.97	391.4 Da LogP 1.97 TPSA 139.5	✓ Ro5	✓ Clean	`NCc1cccc(CC(CP(=O)(O)C(N)CCc2ccncc2)C(=O)O)c1`
CHEMBL1689155	P28838	6.92	274.4 Da LogP 0.34 TPSA 112.6	✓ Ro5	✓ Clean	`CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)CC(C)C)C(=O)O`
CHEMBL3355109	P28839	6.86	390.4 Da LogP 2.58 TPSA 126.6	✓ Ro5	✓ Clean	`NCc1ccc(CC(CP(=O)(O)C(N)CCc2ccccc2)C(=O)O)cc1`
CHEMBL3355103	P28839	6.80	377.4 Da LogP 2.82 TPSA 120.9	✓ Ro5	✓ Clean	`NC(CCc1ccc(O)cc1)P(=O)(O)CC(Cc1ccccc1)C(=O)O`
CHEMBL79092	P28838	6.75	477.6 Da LogP -1.20 TPSA 159.1	✓ Ro5	✓ Clean	`C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSCN1C(=O)…`
CHEMBL3355108	P28839	6.71	390.4 Da LogP 2.58 TPSA 126.6	✓ Ro5	✓ Clean	`NCc1cccc(CC(CP(=O)(O)C(N)CCc2ccccc2)C(=O)O)c1`
CHEMBL1673064	P28839	6.68	221.2 Da LogP 1.81 TPSA 83.6	✓ Ro5	✓ Clean	`NC(CCC1CCCCC1)P(=O)(O)O`
CHEMBL3355100	P28839	6.67	389.4 Da LogP 3.73 TPSA 100.6	✓ Ro5	✓ Clean	`Cc1cc(C)cc(CCC(N)P(=O)(O)CC(Cc2ccccc2)C(=O)O)c1`
CHEMBL3355101	P28839	6.67	406.4 Da LogP 3.03 TPSA 143.8	✓ Ro5	✓ Clean	`NC(CCc1ccc([N+](=O)[O-])cc1)P(=O)(O)CC(Cc1ccccc…`
2WW	P28839	6.66	167.1 Da LogP 0.49 TPSA 83.6	✓ Ro5	✓ Clean	`CC(C)C[C@@H](N)P(=O)(O)O`
CHEMBL1093530	P28838	6.64	243.2 Da LogP 2.58 TPSA 72.6	✓ Ro5	✓ Clean	`CC(C)CC(N)P(=O)(O)Oc1ccccc1`
CHEMBL89318	P28838	6.64	167.1 Da LogP 0.49 TPSA 83.6	✓ Ro5	✓ Clean	`CC(C)CC(N)P(=O)(O)O`
CHEMBL252204	P28838	6.57	361.4 Da LogP 3.12 TPSA 100.6	✓ Ro5	✓ Clean	`N[C@@H](CCc1ccccc1)P(=O)(O)C[C@H](Cc1ccccc1)C(=…`
CHEMBL78505	P28838	6.54	633.8 Da LogP -2.19 TPSA 217.3	2 viol.	✓ Clean	`C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@…`
CHEMBL311875	P28838	6.52	459.5 Da LogP -1.11 TPSA 159.1	✓ Ro5	✓ Clean	`C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)…`
CHEMBL68979	P28838	6.48	438.5 Da LogP 2.38 TPSA 133.2	✓ Ro5	✓ Clean	`CC(C)C[C@H](/N=C(\S)[C@@H](O)[C@H](N)Cc1ccccc1)…`
CHEMBL88179	P28838	6.48	223.2 Da LogP 1.06 TPSA 100.6	✓ Ro5	✓ Clean	`CC(C)CC(N)P(=O)(O)CCC(=O)O`
CHEMBL1090913	P28838	6.38	201.2 Da LogP 0.69 TPSA 83.6	✓ Ro5	✓ Clean	`NC(Cc1ccccc1)P(=O)(O)O`
CHEMBL1093247	P28838	6.38	277.3 Da LogP 2.78 TPSA 72.6	✓ Ro5	✓ Clean	`NC(Cc1ccccc1)P(=O)(O)Oc1ccccc1`
PPH	P28838	6.38	201.2 Da LogP 0.69 TPSA 83.6	✓ Ro5	✓ Clean	`c1ccc(cc1)C[C@H](N)P(=O)(O)O`
CHEMBL3359686	Q8IL11	6.33	317.3 Da LogP 2.52 TPSA 93.5	✓ Ro5	✓ Clean	`CC(C)(C)OC(=O)NC(C(=O)O)c1ccc(-n2cccn2)cc1`
CHEMBL38475	P28838	6.33	209.2 Da LogP 1.81 TPSA 83.6	✓ Ro5	✓ Clean	`CCCCCCCC(N)P(=O)(O)O`
CHEMBL134319	P28838	6.30	264.4 Da LogP 1.08 TPSA 75.3	✓ Ro5	✓ Clean	`CC(C)CCNC(=O)[C@H](O)[C@@H](N)Cc1ccccc1`
CHEMBL309130	P28838	6.29	264.4 Da LogP 1.08 TPSA 75.3	✓ Ro5	✓ Clean	`CC(C)CCNC(=O)[C@@H](O)[C@H](N)Cc1ccccc1`
CHEMBL305198	P28838	6.26	324.4 Da LogP 1.47 TPSA 92.4	✓ Ro5	✓ Clean	`CC(C)C[C@H](NC(=O)[C@@H](S)[C@H](N)Cc1ccccc1)C(…`
CHEMBL3355102	P28839	6.23	377.4 Da LogP 2.82 TPSA 120.9	✓ Ro5	✓ Clean	`NC(CCc1cccc(O)c1)P(=O)(O)CC(Cc1ccccc1)C(=O)O`
CHEMBL3143143	P28838	6.05	428.6 Da LogP 1.16 TPSA 133.6	✓ Ro5	✓ Clean	`CC(C)CCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](O)…`
BEY	P28838	6.00	361.4 Da LogP 3.12 TPSA 100.6	✓ Ro5	✓ Clean	`c1ccc(cc1)CC[C@@H](N)[P@@](=O)(C[C@@H](Cc2ccccc…`
CHEMBL1204264	P28838	6.00	360.9 Da LogP 1.89 TPSA 92.4	✓ Ro5	✓ Clean	`CC(C)C[C@H](NC(=O)[C@@H](S)[C@H](N)Cc1ccccc1)C(…`
CHEMBL40508	P28838	6.00	181.2 Da LogP 1.03 TPSA 83.6	✓ Ro5	✓ Clean	`CCCCCC(N)P(=O)(O)O`
A4Z	Q8IL11	—	223.3 Da LogP 1.91 TPSA 58.6	✓ Ro5	✓ Clean	`CCCCOc1ccc(cc1)CC(=O)NO`
CHEMBL1299222	Q8IL11	—	312.4 Da LogP 0.86 TPSA 114.2	✓ Ro5	✓ Clean	`Cc1nc(NS(=O)(=O)c2ccccc2)sc1C(=O)NN`
CHEMBL1326175	Q8IL11	—	481.6 Da LogP 4.80 TPSA 110.6	✓ Ro5	✓ Clean	`COc1cc(NC(=O)CSc2ncnc3scc(-c4ccccc4)c23)c(C(=O)…`
CHEMBL1342344	Q8IL11	—	426.5 Da LogP 4.24 TPSA 97.8	✓ Ro5	✓ Clean	`CCc1cc2ccccc2nc1SCC(=O)Nc1cc(OC)c(OC)cc1C(=O)O`
CHEMBL1361530	Q8IL11	—	470.5 Da LogP 3.97 TPSA 116.2	✓ Ro5	✓ Clean	`CCc1cc2cc3c(cc2nc1SCC(=O)Nc1cc(OC)c(OC)cc1C(=O)…`
CHEMBL1367885	Q8IL11	—	358.4 Da LogP 4.25 TPSA 100.9	✓ Ro5	✓ Clean	`C/C(=C\c1ccco1)C1C(C#N)=C(N)Oc2[nH]nc(-c3ccc(C)…`
CHEMBL1370991	Q8IL11	—	333.4 Da LogP 2.74 TPSA 94.5	✓ Ro5	✓ Clean	`N#Cc1c(NC(=O)CSc2nc[nH]n2)sc2c1CCCCC2`
CHEMBL1374083	Q8IL11	—	188.2 Da LogP 2.40 TPSA 48.9	✓ Ro5	✓ Clean	`Cc1ccc(-c2cc(O)[nH]n2)c(C)c1`
CHEMBL1384526	Q8IL11	—	253.4 Da LogP 2.97 TPSA 47.0	✓ Ro5	✓ Clean	`CCOc1ccc(Nc2nnc(S)s2)cc1`
CHEMBL1392396	Q8IL11	—	466.5 Da LogP 3.11 TPSA 96.7	✓ Ro5	✓ Clean	`C=CCn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nnc1C1COc2cccc…`
CHEMBL1400008	Q8IL11	—	353.8 Da LogP 2.34 TPSA 83.3	✓ Ro5	✓ Clean	`COc1ccc(OC)c(S(=O)(=O)n2nnc3cc(Cl)ccc32)c1`
CHEMBL1412158	Q8IL11	—	456.5 Da LogP 4.25 TPSA 107.0	✓ Ro5	✓ Clean	`CCc1cc2cc(OC)ccc2nc1SCC(=O)Nc1cc(OC)c(OC)cc1C(=…`
CHEMBL1421228	Q8IL11	—	329.4 Da LogP 2.47 TPSA 78.5	✓ Ro5	Alert	`N#C/C(=C/c1ccc(N2CCOCC2)o1)C(=O)NC1CCCCC1`
CHEMBL1422754	Q8IL11	—	282.3 Da LogP 2.27 TPSA 59.7	✓ Ro5	Alert	`CC1=NN(CCC#N)C(=O)/C1=C/c1ccc(N(C)C)cc1`
CHEMBL1424612	Q8IL11	—	338.5 Da LogP 3.57 TPSA 58.1	✓ Ro5	✓ Clean	`Cc1cc(C)cc(NC(=O)C2CCN(c3nc(C)cc(C)n3)CC2)c1`
CHEMBL1433233	Q8IL11	—	349.2 Da LogP 3.72 TPSA 78.4	✓ Ro5	✓ Clean	`O=C(O)Cc1ccc(NC(=O)Nc2ccc(Br)cc2)cc1`
CHEMBL1438342	Q8IL11	—	483.0 Da LogP 3.99 TPSA 78.7	✓ Ro5	✓ Clean	`O=C(O)CC12C[C@H]3C[C@@H](C1)CC(n1ncc(N4CCN(c5cc…`
CHEMBL1444370	Q8IL11	—	358.5 Da LogP 3.88 TPSA 90.2	✓ Ro5	Alert	`N#Cc1c(NC(=O)C2CC=CCC2C(=O)O)sc2c1CCCCCC2`
CHEMBL1462218	Q8IL11	—	440.5 Da LogP 4.61 TPSA 97.8	✓ Ro5	✓ Clean	`COc1cc(NC(=O)CSc2nc3c(C)ccc(C)c3cc2C)c(C(=O)O)c…`
CHEMBL1463795	Q8IL11	—	294.4 Da LogP 2.59 TPSA 54.1	✓ Ro5	✓ Clean	`CN1CCN(C2=CC3=CC(=C(C#N)C#N)CCC3CC2)CC1`
CHEMBL1464552	Q8IL11	—	432.5 Da LogP 2.66 TPSA 116.3	✓ Ro5	✓ Clean	`O=C(CSc1nnc(Nc2ccccc2)s1)NN1C(=O)NC2(CCCCC2)C1=O`
CHEMBL1481220	Q8IL11	—	424.5 Da LogP 3.15 TPSA 94.4	✓ Ro5	Alert	`CCN(CC)c1ccc(NC(=O)Cn2nnc(-c3cccc(OC)c3OC)n2)c(…`
CHEMBL1490352	Q8IL11	—	305.3 Da LogP 0.79 TPSA 87.7	✓ Ro5	Alert	`COCCNC(=O)/C(C#N)=C/c1ccc(N2CCOCC2)o1`
CHEMBL1490445	Q8IL11	—	502.6 Da LogP 3.68 TPSA 140.0	1 viol.	✓ Clean	`CCc1nnc(NC(=O)CSc2nnc(-c3ccc(NS(=O)(=O)c4ccccc4…`
CHEMBL1492010	Q8IL11	—	194.6 Da LogP 2.44 TPSA 48.9	✓ Ro5	✓ Clean	`Oc1cc(-c2ccc(Cl)cc2)[nH]n1`
CHEMBL1492585	Q8IL11	—	430.3 Da LogP 1.39 TPSA 7.1	✓ Ro5	Alert	`CC[n+]1c(/C=C/c2ccc(N(C)C)cc2)ccc2ccccc21.[I-]`
CHEMBL1499872	Q8IL11	—	440.5 Da LogP 2.46 TPSA 96.7	✓ Ro5	✓ Clean	`Cn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nnc1C1COc2ccccc2O1`
CHEMBL1506414	Q8IL11	—	440.5 Da LogP 4.55 TPSA 97.8	✓ Ro5	✓ Clean	`CCc1cc2ccc(C)cc2nc1SCC(=O)Nc1cc(OC)c(OC)cc1C(=O…`
CHEMBL1510425	Q8IL11	—	524.0 Da LogP 4.80 TPSA 84.9	1 viol.	✓ Clean	`COc1ccc(OC)c(NC(=O)C2C(C(=O)O)C3(Cl)C(Cl)=C(Cl)…`
CHEMBL1517055	Q8IL11	—	385.4 Da LogP 3.10 TPSA 80.6	✓ Ro5	✓ Clean	`CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cccn3C)C2=O)cc1`
CHEMBL1535307	Q8IL11	—	364.9 Da LogP 3.67 TPSA 90.2	✓ Ro5	Alert	`N#Cc1c(NC(=O)C2CC(Cl)=CCC2C(=O)O)sc2c1CCCC2`
CHEMBL1538427	Q8IL11	—	447.4 Da LogP 3.60 TPSA 108.7	✓ Ro5	Alert	`Cc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)c(C)n…`
CHEMBL1538544	Q8IL11	—	313.7 Da LogP 4.50 TPSA 63.3	✓ Ro5	✓ Clean	`O=C(O)C/C(=C\c1ccc(Cl)cc1)c1nc2ccccc2o1`
CHEMBL1558568	Q8IL11	—	378.9 Da LogP 3.92 TPSA 90.2	✓ Ro5	Alert	`CC1CCc2sc(NC(=O)C3CC(Cl)=CCC3C(=O)O)c(C#N)c2C1`
CHEMBL1568805	Q8IL11	—	192.2 Da LogP 1.51 TPSA 70.7	✓ Ro5	Alert	`Cc1cc(=O)c2c(O)c(O)ccc2o1`
CHEMBL1572038	Q8IL11	—	378.9 Da LogP 4.06 TPSA 90.2	✓ Ro5	Alert	`N#Cc1c(NC(=O)C2CC(Cl)=CCC2C(=O)O)sc2c1CCCCC2`
CHEMBL1587393	Q8IL11	—	358.5 Da LogP 3.74 TPSA 90.2	✓ Ro5	Alert	`CCC1CCc2c(sc(NC(=O)C3CC=CCC3C(=O)O)c2C#N)C1`
CHEMBL1596275	Q8IL11	—	413.5 Da LogP 4.42 TPSA 92.7	✓ Ro5	Alert	`COC(=O)c1c(-c2cc(C)ccc2C)csc1NC(=O)C1CC=CCC1C(=…`
S16	Q8IL11	—	290.7 Da LogP 3.68 TPSA 78.4	✓ Ro5	✓ Clean	`c1cc(cc(c1)NC(=O)Nc2ccc(cc2)Cl)C(=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
ZINC100301955	1.000	251.3 Da LogP 2.98 TPSA 83.6	✓ Ro5	✓ Clean	`CCCCCCCCCC[C@H](N)P(=O)(O)O`
ZINC100508144	1.000	332.4 Da LogP 1.35 TPSA 94.3	✓ Ro5	✓ Clean	`N#Cc1c(/N=C/C2C(=O)NC(=S)NC2=O)sc2c1CCCC2`
ZINC1006114	1.000	385.4 Da LogP 3.10 TPSA 80.6	✓ Ro5	✓ Clean	`CCOc1ccc(NC(=O)CN2C(=O)S/C(=C\c3cccn3C)C2=O)cc1`
ZINC1065425	1.000	353.8 Da LogP 2.34 TPSA 83.3	✓ Ro5	✓ Clean	`COc1ccc(OC)c(S(=O)(=O)n2nnc3cc(Cl)ccc32)c1`
ZINC11592554	1.000	308.4 Da LogP 0.53 TPSA 112.6	✓ Ro5	✓ Clean	`CC(C)C[C@@H](NC(=O)[C@@H](O)[C@@H](N)Cc1ccccc1)…`
ZINC11592555	1.000	308.4 Da LogP 0.53 TPSA 112.6	✓ Ro5	✓ Clean	`CC(C)C[C@@H](NC(=O)[C@H](O)[C@@H](N)Cc1ccccc1)C…`
ZINC11592556	1.000	308.4 Da LogP 0.53 TPSA 112.6	✓ Ro5	✓ Clean	`CC(C)C[C@H](NC(=O)[C@H](O)[C@@H](N)Cc1ccccc1)C(…`
ZINC11616937	1.000	325.5 Da LogP 2.40 TPSA 57.6	✓ Ro5	✓ Clean	`C[C@@H](CS)C(=O)N1C[C@@H](Sc2ccccc2)C[C@@H]1C(=…`
ZINC11616938	1.000	325.5 Da LogP 2.40 TPSA 57.6	✓ Ro5	✓ Clean	`C[C@H](CS)C(=O)N1C[C@@H](Sc2ccccc2)C[C@@H]1C(=O…`
ZINC11616939	1.000	325.5 Da LogP 2.40 TPSA 57.6	✓ Ro5	✓ Clean	`C[C@@H](CS)C(=O)N1C[C@H](Sc2ccccc2)C[C@@H]1C(=O…`
ZINC1532730	1.000	308.4 Da LogP 0.53 TPSA 112.6	✓ Ro5	✓ Clean	`CC(C)C[C@@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C…`
ZINC1542895	1.000	308.4 Da LogP 0.53 TPSA 112.6	✓ Ro5	✓ Clean	`CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(…`
ZINC1558987	1.000	308.4 Da LogP 0.53 TPSA 112.6	✓ Ro5	✓ Clean	`CC(C)C[C@@H](NC(=O)[C@H](O)[C@H](N)Cc1ccccc1)C(…`
ZINC1720868	1.000	251.3 Da LogP 2.98 TPSA 83.6	✓ Ro5	✓ Clean	`CCCCCCCCCC[C@@H](N)P(=O)(O)O`
ZINC217511932	1.000	483.0 Da LogP 3.99 TPSA 78.7	✓ Ro5	✓ Clean	`O=C(O)C[C@@]12C[C@@H]3C[C@@H](C[C@@](n4ncc(N5CC…`
ZINC2209164	1.000	447.4 Da LogP 3.60 TPSA 108.7	✓ Ro5	Alert	`Cc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)c(C)n…`
ZINC239128711	1.000	358.5 Da LogP 3.74 TPSA 90.2	✓ Ro5	Alert	`CC[C@@H]1CCc2c(sc(NC(=O)[C@H]3CC=CC[C@H]3C(=O)O…`
ZINC239128712	1.000	358.5 Da LogP 3.74 TPSA 90.2	✓ Ro5	Alert	`CC[C@@H]1CCc2c(sc(NC(=O)[C@@H]3CC=CC[C@H]3C(=O)…`
ZINC245231271	1.000	378.9 Da LogP 3.92 TPSA 90.2	✓ Ro5	Alert	`C[C@@H]1CCc2sc(NC(=O)[C@@H]3CC(Cl)=CC[C@H]3C(=O…`
ZINC245231272	1.000	378.9 Da LogP 3.92 TPSA 90.2	✓ Ro5	Alert	`C[C@@H]1CCc2sc(NC(=O)[C@H]3CC(Cl)=CC[C@H]3C(=O)…`
ZINC245231541	1.000	483.0 Da LogP 3.99 TPSA 78.7	✓ Ro5	✓ Clean	`O=C(O)C[C@@]12C[C@@H]3C[C@H](C1)C[C@@](n1ncc(N4…`
ZINC2545165	1.000	308.4 Da LogP 0.53 TPSA 112.6	✓ Ro5	✓ Clean	`CC(C)C[C@H](NC(=O)[C@H](O)[C@H](N)Cc1ccccc1)C(=…`
ZINC27996533	1.000	325.5 Da LogP 2.40 TPSA 57.6	✓ Ro5	✓ Clean	`C[C@@H](CS)C(=O)N1C[C@@H](Sc2ccccc2)C[C@H]1C(=O…`
ZINC33409669	1.000	282.3 Da LogP 2.27 TPSA 59.7	✓ Ro5	Alert	`CC1=NN(CCC#N)C(=O)/C1=C/c1ccc(N(C)C)cc1`
ZINC3447463	1.000	432.5 Da LogP 2.66 TPSA 116.3	✓ Ro5	✓ Clean	`O=C(CSc1nnc(Nc2ccccc2)s1)NN1C(=O)NC2(CCCCC2)C1=O`
ZINC3477848	1.000	440.5 Da LogP 2.46 TPSA 96.7	✓ Ro5	✓ Clean	`Cn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nnc1[C@H]1COc2ccc…`
ZINC3477851	1.000	440.5 Da LogP 2.46 TPSA 96.7	✓ Ro5	✓ Clean	`Cn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nnc1[C@@H]1COc2cc…`
ZINC3780852	1.000	325.5 Da LogP 2.40 TPSA 57.6	✓ Ro5	✓ Clean	`C[C@H](CS)C(=O)N1C[C@@H](Sc2ccccc2)C[C@H]1C(=O)O`
ZINC3864130	1.000	413.5 Da LogP 4.42 TPSA 92.7	✓ Ro5	Alert	`COC(=O)c1c(-c2cc(C)ccc2C)csc1NC(=O)[C@H]1CC=CC[…`
ZINC3864131	1.000	413.5 Da LogP 4.42 TPSA 92.7	✓ Ro5	Alert	`COC(=O)c1c(-c2cc(C)ccc2C)csc1NC(=O)[C@@H]1CC=CC…`
ZINC3864132	1.000	413.5 Da LogP 4.42 TPSA 92.7	✓ Ro5	Alert	`COC(=O)c1c(-c2cc(C)ccc2C)csc1NC(=O)[C@H]1CC=CC[…`
ZINC3864133	1.000	413.5 Da LogP 4.42 TPSA 92.7	✓ Ro5	Alert	`COC(=O)c1c(-c2cc(C)ccc2C)csc1NC(=O)[C@@H]1CC=CC…`
ZINC3871797	1.000	223.3 Da LogP 1.91 TPSA 58.6	✓ Ro5	✓ Clean	`CCCCOc1ccc(CC(=O)NO)cc1`
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`
ZINC395863	1.000	290.7 Da LogP 3.68 TPSA 78.4	✓ Ro5	✓ Clean	`O=C(Nc1ccc(Cl)cc1)Nc1cccc(C(=O)O)c1`
ZINC4181104	1.000	378.9 Da LogP 3.92 TPSA 90.2	✓ Ro5	Alert	`C[C@@H]1CCc2sc(NC(=O)[C@@H]3CC(Cl)=CC[C@@H]3C(=…`
ZINC4181108	1.000	378.9 Da LogP 3.92 TPSA 90.2	✓ Ro5	Alert	`C[C@@H]1CCc2sc(NC(=O)[C@H]3CC(Cl)=CC[C@@H]3C(=O…`
ZINC4611768	1.000	358.5 Da LogP 3.74 TPSA 90.2	✓ Ro5	Alert	`CC[C@@H]1CCc2c(sc(NC(=O)[C@@H]3CC=CC[C@@H]3C(=O…`
ZINC4611771	1.000	358.5 Da LogP 3.74 TPSA 90.2	✓ Ro5	Alert	`CC[C@@H]1CCc2c(sc(NC(=O)[C@H]3CC=CC[C@@H]3C(=O)…`
ZINC4658922	1.000	385.4 Da LogP 3.10 TPSA 80.6	✓ Ro5	✓ Clean	`CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cccn3C)C2=O)cc1`
ZINC4930	1.000	325.5 Da LogP 2.40 TPSA 57.6	✓ Ro5	✓ Clean	`C[C@H](CS)C(=O)N1C[C@H](Sc2ccccc2)C[C@@H]1C(=O)O`
ZINC5061692	1.000	282.3 Da LogP 2.27 TPSA 59.7	✓ Ro5	Alert	`CC1=NN(CCC#N)C(=O)/C1=C\c1ccc(N(C)C)cc1`
ZINC6729571	1.000	349.2 Da LogP 3.72 TPSA 78.4	✓ Ro5	✓ Clean	`O=C(O)Cc1ccc(NC(=O)Nc2ccc(Br)cc2)cc1`
ZINC6797604	1.000	402.4 Da LogP 2.56 TPSA 147.4	✓ Ro5	✓ Clean	`Cc1ccc(-c2ccc(/C=N/NC3=NC(=O)[C@H](CC(=O)O)S3)o…`
ZINC7996813	1.000	308.4 Da LogP 0.53 TPSA 112.6	✓ Ro5	✓ Clean	`CC(C)C[C@H](NC(=O)[C@@H](O)[C@@H](N)Cc1ccccc1)C…`
ZINC8453912	1.000	484.1 Da LogP 4.93 TPSA 80.2	✓ Ro5	✓ Clean	`C=CCOc1c(OC)cc(/C=N\Nc2cccc(C(=O)O)c2)c(Br)c1Br`
ZINC8687043	1.000	483.0 Da LogP 3.99 TPSA 78.7	✓ Ro5	✓ Clean	`O=C(O)CC12C[C@@H]3C[C@H](C1)CC(n1ncc(N4CCN(c5cc…`
ZINC4272045	0.974	303.4 Da LogP 4.38 TPSA 7.1	✓ Ro5	Alert	`CC[n+]1c(/C=C/c2ccc(N(C)C)cc2)ccc2ccccc21`
ZINC13148152	0.865	443.5 Da LogP 3.77 TPSA 108.7	✓ Ro5	Alert	`Cc1ccc(N2C(=O)NC(=O)/C(=C/c3cc(C)n(-c4ccc(C(=O)…`
ZINC4047883	0.865	443.5 Da LogP 3.77 TPSA 108.7	✓ Ro5	Alert	`Cc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(C)n(-c4ccc(C(=O)…`

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.