Protein profile

PA1990

peptidase

Genome: NC_002516.2

Gene: pqqH PA1990 Structure source: AlphaFold UniProt Q9I2B9

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Amino acids 608

Annotations 2

Features 8

PDB binders 8

Druggability 0.886

Overview

Basic information about this protein and its source genome.

Accession: PA1990
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: pqqH PA1990
Status: annotated
Amino acids: 608
Structure source: AlphaFold

GO:0008236 Catalysis of the hydrolysis of peptide bonds in a polypeptide chain by a catalytic mechanism that involves a catalytic triad consisting of a serine nucleophile that is activated by a proton relay involving an acidic residue (e.g. aspartate or glutamate) and a basic residue (usually histidine). GO:0006508 The hydrolysis of proteins into smaller polypeptides and/or amino acids by cleavage of their peptide bonds.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 26.18
Human E-value: 3.76e-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 0.886

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

2 GO

Gene Ontology (GO)

GO:0008236 Catalysis of the hydrolysis of peptide bonds in a polypeptide chain by a catalytic mechanism that involves a catalytic triad consisting of a serine nucleophile that is activated by a proton relay involving an acidic residue (e.g. aspartate or glutamate) and a basic residue (usually histidine).
GO:0006508 The hydrolysis of proteins into smaller polypeptides and/or amino acids by cleavage of their peptide bonds.

Sequence Features

Domain/signature hits from InterPro and related databases.

8 records

Show feature table

Start	End	DB	Term	Name
3	602	PANTHER	PTHR43056	PEPTIDASE S9 PROLYL OLIGOPEPTIDASE
350	602	SUPERFAMILY	SSF53474	alpha/beta-Hydrolases
350	602	InterPro	IPR029058	Alpha/Beta hydrolase fold
68	294	SUPERFAMILY	SSF82171	DPP6 N-terminal domain-like
341	607	Gene3D	G3DSA:3.40.50.1820	alpha/beta hydrolase
341	607	InterPro	IPR029058	Alpha/Beta hydrolase fold
400	606	Pfam	PF00326	Prolyl oligopeptidase family
400	606	InterPro	IPR001375	Peptidase S9, prolyl oligopeptidase, catalytic domain

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 PA1990	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				0.698
11				0.643
2				0.513

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.

158 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
4NP	1VE7	Q9YBQ2	219.1 Da LogP 1.07 TPSA 109.9	✓ Ro5	✓ Clean	`c1cc(ccc1[N+](=O)[O-])OP(=O)(O)O`
9XH	6EOR	Q86TI2	504.6 Da LogP 3.46 TPSA 69.9	1 viol.	✓ Clean	`c1ccc2c(c1)CN(C2)C(=O)[C@H](CC(=O)N3CCN(CC3)C(c…`
BE2	2HU8	Q9YBQ2	137.1 Da LogP 0.97 TPSA 63.3	✓ Ro5	✓ Clean	`c1ccc(c(c1)C(=O)O)N`
F15	6EOP	Q6V1X1	242.4 Da LogP 5.16 TPSA 37.3	1 viol.	✓ Clean	`CCCCCCCCCCCCCCC(=O)O`
FLC	6EOP	Q6V1X1	189.1 Da LogP -5.25 TPSA 140.6	✓ Ro5	✓ Clean	`C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O`
GK2	6HP8	Q6V1X1	214.1 Da LogP -1.03 TPSA 86.8	✓ Ro5	✓ Clean	`B([C@@H]1CCCN1C(=O)[C@@H](C(C)C)N)(O)O`
TMO	6TRX	Q6V1X1	75.1 Da LogP 0.19 TPSA 23.1	✓ Ro5	✓ Clean	`C[N+](C)(C)[O-]`
Y3A	4HXF	O58323	447.9 Da LogP 1.36 TPSA 116.8	✓ Ro5	✓ Clean	`c1ccc(cc1)C[C@@H]([C@H](CCl)O)NC(=O)CNC(=O)CNC(…`

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
CHEMBL1215376	Q86TI2	9.72	455.3 Da LogP 3.84 TPSA 98.2	✓ Ro5	✓ Clean	`Cc1nc2nc(C(=O)NCCc3ccccn3)cn2c(-c2ccc(Cl)cc2Cl)…`
CHEMBL1215374	Q86TI2	9.55	469.4 Da LogP 4.15 TPSA 98.2	✓ Ro5	✓ Clean	`Cc1cccc(CNCC(=O)c2cn3c(-c4ccc(Cl)cc4Cl)c(CN)c(C…`
CHEMBL1215375	Q86TI2	9.52	455.3 Da LogP 3.84 TPSA 98.2	✓ Ro5	✓ Clean	`Cc1nc2nc(C(=O)NCCc3cccnc3)cn2c(-c2ccc(Cl)cc2Cl)…`
CHEMBL2441845	Q86TI2	9.52	394.3 Da LogP 3.25 TPSA 96.5	✓ Ro5	✓ Clean	`Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)C(=O)N(CCC(=O)O)…`
CHEMBL2441839	Q86TI2	9.30	406.3 Da LogP 3.96 TPSA 68.5	✓ Ro5	✓ Clean	`Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)C(=O)N(C[C@@H]1C…`
CHEMBL1215236	Q86TI2	9.26	469.4 Da LogP 4.18 TPSA 89.4	✓ Ro5	✓ Clean	`Cc1nc2nc(C(=O)N(C)CCc3ccccn3)cn2c(-c2ccc(Cl)cc2…`
CHEMBL1215167	Q86TI2	9.22	455.3 Da LogP 4.14 TPSA 89.4	✓ Ro5	✓ Clean	`Cc1nc2nc(C(=O)N(C)Cc3cccnc3)cn2c(-c2ccc(Cl)cc2C…`
CHEMBL2441955	Q86TI2	9.10	447.4 Da LogP 3.79 TPSA 79.5	✓ Ro5	✓ Clean	`Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)C(=O)N(CC(=O)N1C…`
CHEMBL1215087	Q86TI2	9.08	497.4 Da LogP 2.19 TPSA 113.9	✓ Ro5	✓ Clean	`Cc1nc2nc(C(=O)N3CCN(S(C)(=O)=O)CC3)cn2c(-c2ccc(…`
CHEMBL1215299	Q86TI2	9.07	455.3 Da LogP 4.14 TPSA 89.4	✓ Ro5	✓ Clean	`Cc1nc2nc(C(=O)N(C)Cc3ccncc3)cn2c(-c2ccc(Cl)cc2C…`
CHEMBL1215089	Q86TI2	9.05	444.3 Da LogP 3.76 TPSA 103.1	✓ Ro5	✓ Clean	`Cc1cc(NC(=O)c2cn3c(-c4ccc(Cl)cc4Cl)c(CN)c(C)nc3…`
CHEMBL1215233	Q86TI2	9.05	444.3 Da LogP 3.94 TPSA 103.1	✓ Ro5	✓ Clean	`CCn1nccc1NC(=O)c1cn2c(-c3ccc(Cl)cc3Cl)c(CN)c(C)…`
CHEMBL2441844	Q86TI2	9.05	380.2 Da LogP 2.86 TPSA 96.5	✓ Ro5	✓ Clean	`Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)C(=O)N(CC(=O)O)C2`
CHEMBL2441954	Q86TI2	9.05	433.3 Da LogP 3.40 TPSA 79.5	✓ Ro5	✓ Clean	`Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)C(=O)N(CC(=O)N1C…`
CHEMBL1215164	Q86TI2	9.03	434.3 Da LogP 3.68 TPSA 85.8	✓ Ro5	✓ Clean	`Cc1nc2nc(C(=O)N3COCC3(C)C)cn2c(-c2ccc(Cl)cc2Cl)…`
CHEMBL1214942	Q86TI2	9.00	404.3 Da LogP 3.71 TPSA 76.5	✓ Ro5	✓ Clean	`Cc1nc2nc(C(=O)N3CCCC3)cn2c(-c2ccc(Cl)cc2Cl)c1CN`
CHEMBL1215301	Q6V1X1	8.92	444.3 Da LogP 4.34 TPSA 89.7	✓ Ro5	✓ Clean	`Cc1nc2nc(C(=O)N(C)Cc3ccco3)cn2c(-c2ccc(Cl)cc2Cl…`
CHEMBL2441831	Q86TI2	8.92	402.3 Da LogP 3.72 TPSA 77.0	✓ Ro5	✓ Clean	`Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)C(=O)N(c1ccn(C)n…`
CHEMBL1215017	Q86TI2	8.89	448.4 Da LogP 3.72 TPSA 85.8	✓ Ro5	✓ Clean	`COC[C@H]1CCCN1C(=O)c1cn2c(-c3ccc(Cl)cc3Cl)c(CN)…`
CHEMBL2441829	Q86TI2	8.89	428.3 Da LogP 4.99 TPSA 68.4	✓ Ro5	✓ Clean	`COc1ccc(N2Cc3nc(C)c(CN)c(-c4ccc(Cl)cc4Cl)c3C2=O…`
CHEMBL2441846	Q86TI2	8.89	435.4 Da LogP 3.65 TPSA 79.5	✓ Ro5	✓ Clean	`CCN(CC)C(=O)CN1Cc2nc(C)c(CN)c(-c3ccc(Cl)cc3Cl)c…`
CHEMBL1214877	Q86TI2	8.85	406.3 Da LogP 3.95 TPSA 76.5	✓ Ro5	✓ Clean	`CCN(CC)C(=O)c1cn2c(-c3ccc(Cl)cc3Cl)c(CN)c(C)nc2…`
CHEMBL1214944	Q86TI2	8.82	434.3 Da LogP 3.38 TPSA 94.5	✓ Ro5	✓ Clean	`Cc1nc2nc(C(=O)NC3CCOCC3)cn2c(-c2ccc(Cl)cc2Cl)c1…`
CHEMBL67279	Q6V1X1	8.82	214.1 Da LogP -1.03 TPSA 86.8	✓ Ro5	✓ Clean	`CC(C)[C@H](N)C(=O)N1CCC[C@H]1B(O)O`
CHEMBL2441953	Q86TI2	8.74	435.4 Da LogP 3.65 TPSA 79.5	✓ Ro5	✓ Clean	`CCCN(C)C(=O)CN1Cc2nc(C)c(CN)c(-c3ccc(Cl)cc3Cl)c…`
1WH	Q86TI2	8.72	380.3 Da LogP 3.42 TPSA 68.5	✓ Ro5	✓ Clean	`Cc1c(c(c2c(n1)CN(C2=O)CCOC)c3ccc(cc3Cl)Cl)CN`
CHEMBL1215016	Q86TI2	8.72	433.3 Da LogP 2.04 TPSA 105.6	✓ Ro5	✓ Clean	`Cc1nc2nc(C(=O)N3CCNC(=O)C3)cn2c(-c2ccc(Cl)cc2Cl…`
CHEMBL1215088	Q86TI2	8.70	470.4 Da LogP 2.59 TPSA 110.7	✓ Ro5	✓ Clean	`Cc1nc2nc(C(=O)N(C)CCS(C)(=O)=O)cn2c(-c2ccc(Cl)c…`
CHEMBL195189	Q86TI2	8.70	214.1 Da LogP -1.03 TPSA 86.8	✓ Ro5	✓ Clean	`CC(C)[C@H](N)C(=O)N1CCC[C@@H]1B(O)O`
CHEMBL63860	Q6V1X1	8.70	186.0 Da LogP -1.66 TPSA 86.8	✓ Ro5	✓ Clean	`C[C@H](N)C(=O)N1CCC[C@H]1B(O)O`
CHEMBL1215448	Q86TI2	8.68	455.3 Da LogP 3.84 TPSA 98.2	✓ Ro5	✓ Clean	`Cc1nc2nc(C(=O)NCCc3ccncc3)cn2c(-c2ccc(Cl)cc2Cl)…`
CHEMBL2063033	Q86TI2	8.68	228.1 Da LogP -2.29 TPSA 93.0	✓ Ro5	✓ Clean	`O=C([C@@H]1CCCN1)N1C[C@@H](O)C[C@H]1B(O)O`
CHEMBL1214943	Q86TI2	8.66	420.3 Da LogP 2.94 TPSA 85.8	✓ Ro5	✓ Clean	`Cc1nc2nc(C(=O)N3CCOCC3)cn2c(-c2ccc(Cl)cc2Cl)c1CN`
CHEMBL1215018	Q86TI2	8.66	497.4 Da LogP 2.23 TPSA 122.7	✓ Ro5	✓ Clean	`Cc1nc2nc(C(=O)N3CC[C@H](NS(C)(=O)=O)C3)cn2c(-c2…`
CHEMBL2441830	Q86TI2	8.64	428.3 Da LogP 4.99 TPSA 68.4	✓ Ro5	✓ Clean	`COc1ccccc1N1Cc2nc(C)c(CN)c(-c3ccc(Cl)cc3Cl)c2C1…`
CHEMBL2441837	Q86TI2	8.64	394.3 Da LogP 3.81 TPSA 68.4	✓ Ro5	✓ Clean	`COC[C@H](C)N1Cc2nc(C)c(CN)c(-c3ccc(Cl)cc3Cl)c2C…`
CHEMBL1215166	Q86TI2	8.60	417.3 Da LogP 3.71 TPSA 111.3	✓ Ro5	✓ Clean	`Cc1nc2nc(C(=O)Nc3ccon3)cn2c(-c2ccc(Cl)cc2Cl)c1CN`
CHEMBL494497	Q86TI2	8.59	244.1 Da LogP -1.82 TPSA 124.1	✓ Ro5	✓ Clean	`N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1B(O)O`
CHEMBL2441847	Q86TI2	8.55	449.4 Da LogP 4.04 TPSA 79.5	✓ Ro5	✓ Clean	`CCN(CC)C(=O)CCN1Cc2nc(C)c(CN)c(-c3ccc(Cl)cc3Cl)…`
CHEMBL2441841	Q86TI2	8.54	509.5 Da LogP 3.73 TPSA 96.6	1 viol.	✓ Clean	`Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)C(=O)N(C[C@@H]1C…`
CHEMBL6060914	Q6V1X1	8.52	250.3 Da LogP 2.04 TPSA 46.3	✓ Ro5	✓ Clean	`CC(C)(C)[C@H](N)C(=O)N1Cc2ccc(F)cc2C1`
CHEMBL2441838	Q86TI2	8.51	406.3 Da LogP 3.96 TPSA 68.5	✓ Ro5	✓ Clean	`Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)C(=O)N(C[C@H]1CC…`
CHEMBL67089	Q6V1X1	8.51	172.0 Da LogP -2.05 TPSA 86.8	✓ Ro5	✓ Clean	`NCC(=O)N1CCC[C@H]1B(O)O`
1MD	Q86TI2	8.49	407.3 Da LogP 2.87 TPSA 79.5	✓ Ro5	✓ Clean	`Cc1c(c(c2c(n1)CN(C2=O)CC(=O)N(C)C)c3ccc(cc3Cl)C…`
CHEMBL1214876	Q86TI2	8.48	379.2 Da LogP 3.65 TPSA 82.5	✓ Ro5	✓ Clean	`CCOC(=O)c1cn2c(-c3ccc(Cl)cc3Cl)c(CN)c(C)nc2n1`
CHEMBL1215373	Q86TI2	8.48	444.3 Da LogP 3.17 TPSA 114.0	✓ Ro5	✓ Clean	`Cc1nc2nc(C(=O)NCCc3c[nH]cn3)cn2c(-c2ccc(Cl)cc2C…`
CHEMBL2441951	Q86TI2	8.48	393.3 Da LogP 2.52 TPSA 88.3	✓ Ro5	✓ Clean	`CNC(=O)CN1Cc2nc(C)c(CN)c(-c3ccc(Cl)cc3Cl)c2C1=O`
CHEMBL2441828	Q86TI2	8.47	398.3 Da LogP 4.98 TPSA 59.2	✓ Ro5	✓ Clean	`Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)C(=O)N(c1ccccc1)…`
CHEMBL1215090	Q86TI2	8.46	447.4 Da LogP 4.49 TPSA 98.2	✓ Ro5	✓ Clean	`Cc1csc(NC(=O)c2cn3c(-c4ccc(Cl)cc4Cl)c(CN)c(C)nc…`
CHEMBL1215234	Q86TI2	8.46	430.3 Da LogP 3.46 TPSA 103.1	✓ Ro5	✓ Clean	`Cc1nc2nc(C(=O)Nc3ccnn3C)cn2c(-c2ccc(Cl)cc2Cl)c1…`
CHEMBL1215300	Q86TI2	8.46	430.3 Da LogP 3.99 TPSA 98.5	✓ Ro5	✓ Clean	`Cc1nc2nc(C(=O)NCc3ccco3)cn2c(-c2ccc(Cl)cc2Cl)c1…`
CHEMBL2063024	Q86TI2	8.46	202.0 Da LogP -2.69 TPSA 107.0	✓ Ro5	✓ Clean	`C[C@H](N)C(=O)N1C[C@@H](O)C[C@H]1B(O)O`
CHEMBL2441833	Q86TI2	8.43	416.3 Da LogP 3.71 TPSA 77.0	✓ Ro5	✓ Clean	`Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)C(=O)N(Cc1ccn(C)…`
CHEMBL94278	Q6V1X1	8.40	221.3 Da LogP 1.02 TPSA 70.1	✓ Ro5	✓ Clean	`N#C[C@@H]1CCCN1C(=O)[C@@H](N)C1CCCC1`
CHEMBL2441835	Q86TI2	8.37	417.3 Da LogP 4.27 TPSA 85.3	✓ Ro5	✓ Clean	`Cc1cc(CN2Cc3nc(C)c(CN)c(-c4ccc(Cl)cc4Cl)c3C2=O)…`
CHEMBL194852	Q86TI2	8.34	228.1 Da LogP -0.49 TPSA 86.8	✓ Ro5	✓ Clean	`CCCC[C@H](N)C(=O)N1CCC[C@@H]1B(O)O`
CHEMBL6014809	Q6V1X1	8.29	250.3 Da LogP 2.04 TPSA 46.3	✓ Ro5	✓ Clean	`CC[C@@H](C)C(N)C(=O)N1Cc2ccc(F)cc2C1`
CHEMBL2441950	Q86TI2	8.27	379.2 Da LogP 2.26 TPSA 102.3	✓ Ro5	✓ Clean	`Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)C(=O)N(CC(N)=O)C2`
CHEMBL1215235	Q86TI2	8.25	446.4 Da LogP 4.46 TPSA 85.3	✓ Ro5	✓ Clean	`Cc1nc2nc(C(=O)NCc3cccs3)cn2c(-c2ccc(Cl)cc2Cl)c1…`
CHEMBL1215165	Q86TI2	8.24	430.3 Da LogP 3.46 TPSA 103.1	✓ Ro5	✓ Clean	`Cc1nc2nc(C(=O)Nc3ccn(C)n3)cn2c(-c2ccc(Cl)cc2Cl)…`
CHEMBL1814741	Q6V1X1	8.19	617.1 Da LogP 4.47 TPSA 107.2	1 viol.	✓ Clean	`N[C@@H](CC(=O)N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1…`
CHEMBL2063031	Q86TI2	8.19	244.1 Da LogP -1.67 TPSA 107.0	✓ Ro5	✓ Clean	`CC(C)(C)[C@H](N)C(=O)N1C[C@@H](O)C[C@H]1B(O)O`
CHEMBL2441832	Q6V1X1	8.19	412.3 Da LogP 4.98 TPSA 59.2	✓ Ro5	✓ Clean	`Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)C(=O)N(Cc1ccccc1…`
CHEMBL194428	Q86TI2	8.17	215.1 Da LogP -2.33 TPSA 112.8	✓ Ro5	✓ Clean	`NCC[C@H](N)C(=O)N1CCC[C@@H]1B(O)O`
CHEMBL2441848	Q86TI2	8.17	449.4 Da LogP 4.04 TPSA 79.5	✓ Ro5	✓ Clean	`CCN(CC)C(=O)[C@@H](C)N1Cc2nc(C)c(CN)c(-c3ccc(Cl…`
CHEMBL2441834	Q86TI2	8.14	403.3 Da LogP 3.97 TPSA 85.2	✓ Ro5	✓ Clean	`Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)C(=O)N(Cc1ncco1)…`
CHEMBL1814740	Q6V1X1	8.06	635.1 Da LogP 4.61 TPSA 107.2	1 viol.	✓ Clean	`N[C@@H](CC(=O)N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1…`
CHEMBL1814739	Q6V1X1	8.03	636.6 Da LogP 4.23 TPSA 107.2	1 viol.	✓ Clean	`N[C@@H](CC(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)C…`
CHEMBL2063026	Q86TI2	7.96	204.0 Da LogP -1.72 TPSA 86.8	✓ Ro5	✓ Clean	`C[C@H](N)C(=O)N1C[C@H](F)C[C@H]1B(O)O`
CHEMBL1215015	Q6V1X1	7.89	461.4 Da LogP 3.69 TPSA 88.5	✓ Ro5	✓ Clean	`Cc1nc2nc(C(=O)NCCN3CCCCC3)cn2c(-c2ccc(Cl)cc2Cl)…`
CHEMBL2063032	Q86TI2	7.85	244.1 Da LogP -1.67 TPSA 107.0	✓ Ro5	✓ Clean	`CC(C)(C)[C@H](N)C(=O)N1C[C@H](O)C[C@H]1B(O)O`
CHEMBL367368	Q6V1X1	7.85	504.6 Da LogP 3.46 TPSA 69.9	1 viol.	✓ Clean	`NC(CC(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)C(…`
CHEMBL3798441	Q6V1X1	7.77	723.6 Da LogP 3.94 TPSA 168.3	1 viol.	✓ Clean	`C[C@H]1C[C@@H](C#N)N(C(=O)[C@@H](N)CC(=O)N2CCN(…`
CHEMBL179289	Q6V1X1	7.72	326.4 Da LogP 0.80 TPSA 90.4	✓ Ro5	✓ Clean	`N#C[C@@H]1CCCN1C(=O)[C@@H](N)CC(=O)N1CCc2ccccc2…`
CHEMBL440021	Q6V1X1	7.62	258.4 Da LogP 2.44 TPSA 46.3	✓ Ro5	✓ Clean	`N[C@H](C(=O)N1Cc2ccccc2C1)C1CCCCC1`
CHEMBL5425473	Q6V1X1	7.62	274.4 Da LogP 1.41 TPSA 66.6	✓ Ro5	✓ Clean	`N[C@H](C(=O)N1Cc2ccccc2C1)C1CCC(O)CC1`
CHEMBL5925037	Q6V1X1	7.62	280.1 Da LogP -0.34 TPSA 86.8	✓ Ro5	✓ Clean	`N[C@H](C(=O)N1CCC[C@H]1B(O)O)C1(C(F)(F)F)CC1`
CHEMBL6055810	Q6V1X1	7.62	230.1 Da LogP -2.06 TPSA 107.0	✓ Ro5	✓ Clean	`CC(C)[C@H](N)C(=O)N1C[C@@H](O)C[C@H]1B(O)O`
CHEMBL307636	Q6V1X1	7.57	235.3 Da LogP 1.41 TPSA 70.1	✓ Ro5	✓ Clean	`N#C[C@@H]1CCCN1C(=O)[C@@H](N)C1CCCCC1`
CHEMBL1814753	Q6V1X1	7.54	519.0 Da LogP 3.32 TPSA 87.0	1 viol.	✓ Clean	`Cl.N[C@@H](CC(=O)N1CCN(C(=O)c2cccc(-c3ccccc3)c2…`
CHEMBL5892398	Q6V1X1	7.54	230.1 Da LogP -2.06 TPSA 107.0	✓ Ro5	✓ Clean	`CC(C)[C@H](N)C(=O)N1C[C@H](O)C[C@H]1B(O)O`
CHEMBL391466	Q86TI2	7.52	391.5 Da LogP 0.98 TPSA 82.0	✓ Ro5	Alert	`O=C([C@@H]1C[C@H](N2CCN(c3ccc([N+](=O)[O-])cc3)…`
CHEMBL1814748	Q6V1X1	7.50	632.6 Da LogP 4.48 TPSA 107.2	1 viol.	✓ Clean	`C[C@H]1CN(C(=O)C[C@H](N)C(=O)N2Cc3ccccc3C2)CCN1…`
CHEMBL3797299	Q6V1X1	7.44	607.6 Da LogP 2.92 TPSA 131.0	1 viol.	✓ Clean	`N#C[C@@H]1[C@@H]2C[C@@H]2CN1C(=O)[C@@H](N)CC(=O…`
CHEMBL1814749	Q6V1X1	7.43	632.6 Da LogP 4.48 TPSA 107.2	1 viol.	✓ Clean	`C[C@@H]1CN(C(=O)C[C@H](N)C(=O)N2Cc3ccccc3C2)CCN…`
CHEMBL3799388	Q6V1X1	7.43	584.6 Da LogP 3.42 TPSA 107.2	1 viol.	✓ Clean	`CC1CCN(C(=O)[C@@H](N)CC(=O)N2CCN(C(c3ccc(F)cc3)…`
CHEMBL209940	Q86TI2	7.41	358.8 Da LogP 2.23 TPSA 89.2	✓ Ro5	✓ Clean	`N#Cc1ccc(OC[C@H]2CC[C@@H](C(=O)N3CCC[C@H]3C#N)N…`
CHEMBL5874480	Q6V1X1	7.41	236.3 Da LogP 1.65 TPSA 46.3	✓ Ro5	✓ Clean	`CC(C)[C@H](N)C(=O)N1Cc2ccc(F)cc2C1`
CHEMBL379999	Q86TI2	7.31	377.8 Da LogP 2.05 TPSA 102.7	✓ Ro5	✓ Clean	`N#C[C@@H]1CCCN1C(=O)[C@@H]1CC[C@H](COc2ccc(C(=O…`
CHEMBL210805	Q86TI2	7.30	411.9 Da LogP 1.76 TPSA 99.5	✓ Ro5	✓ Clean	`CS(=O)(=O)c1ccc(OC[C@H]2CC[C@@H](C(=O)N3CCC[C@H…`
CHEMBL3797358	Q6V1X1	7.30	712.6 Da LogP 4.44 TPSA 144.5	1 viol.	✓ Clean	`CCC1CCN(C(=O)[C@@H](N)CC(=O)N2CCN(C(c3ccc(F)cc3…`
CHEMBL4176189	Q6V1X1	7.29	214.1 Da LogP -1.03 TPSA 86.8	✓ Ro5	✓ Clean	`CC(C)[C@H](N)C(=O)N1CCCC1B(O)O`
CHEMBL510594	Q6V1X1	7.29	232.1 Da LogP -1.12 TPSA 86.8	✓ Ro5	✓ Clean	`CC(C)[C@H](N)C(=O)N1CSC[C@H]1B(O)O`
CHEMBL362018	Q86TI2	7.28	481.5 Da LogP 2.43 TPSA 93.7	✓ Ro5	✓ Clean	`N#C[C@@H]1CCCN1C(=O)[C@@H](N)CC(=O)N1CCN(C(c2cc…`
CHEMBL436744	Q86TI2	7.22	385.5 Da LogP 2.52 TPSA 102.7	✓ Ro5	✓ Clean	`CC(C)c1cc(C(=O)O)ccc1OC[C@H]1CC[C@@H](C(=O)N2CC…`
CHEMBL6059646	Q86TI2	7.21	265.3 Da LogP 1.12 TPSA 72.3	✓ Ro5	✓ Clean	`NCCCC[C@H](N)C(=O)N1Cc2ccc(F)cc2C1`
CHEMBL3216066	Q6V1X1	7.20	515.5 Da LogP 3.59 TPSA 69.9	1 viol.	✓ Clean	`Cl.Cl.N[C@@H](CC(=O)N1CCN(Cc2ccc3ccccc3c2)CC1)C…`
CHEMBL502153	Q86TI2	7.16	250.3 Da LogP 2.04 TPSA 46.3	✓ Ro5	✓ Clean	`CC[C@@H](C)[C@H](N)C(=O)N1Cc2ccc(F)cc2C1`
CHEMBL190029	Q6V1X1	7.15	383.5 Da LogP 0.20 TPSA 110.7	✓ Ro5	✓ Clean	`N#C[C@@H]1CCCN1C(=O)[C@@H](N)CC(=O)N1CCN(C(=O)c…`
CHEMBL380090	Q86TI2	7.14	393.4 Da LogP 2.55 TPSA 102.7	✓ Ro5	✓ Clean	`N#C[C@@H]1CCCN1C(=O)[C@@H]1CC[C@H](COc2ccc(C(=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
ZINC100003507	1.000	303.4 Da LogP 1.17 TPSA 76.4	✓ Ro5	✓ Clean	`N#C[C@@H]1CCCN1C(=O)CNC12C[C@@H]3C[C@H](CC(O)(C…`
ZINC100003509	1.000	303.4 Da LogP 1.17 TPSA 76.4	✓ Ro5	✓ Clean	`N#C[C@@H]1CCCN1C(=O)CNC12C[C@H]3C[C@@H](CC(O)(C…`
ZINC100013465	1.000	303.4 Da LogP 1.17 TPSA 76.4	✓ Ro5	✓ Clean	`N#C[C@@H]1CCCN1C(=O)CN[C@@]12C[C@@H]3C[C@@H](C[…`
ZINC100029299	1.000	303.4 Da LogP 1.17 TPSA 76.4	✓ Ro5	✓ Clean	`N#C[C@H]1CCCN1C(=O)CNC12C[C@@H]3C[C@H](CC(O)(C3…`
ZINC100029304	1.000	303.4 Da LogP 1.17 TPSA 76.4	✓ Ro5	✓ Clean	`N#C[C@H]1CCCN1C(=O)CNC12C[C@H]3C[C@@H](CC(O)(C3…`
ZINC103271696	1.000	303.4 Da LogP 1.17 TPSA 76.4	✓ Ro5	✓ Clean	`N#C[C@@H]1CCCN1C(=O)CN[C@]12C[C@@H]3C[C@@H](C[C…`
ZINC13588224	1.000	210.3 Da LogP 1.52 TPSA 46.3	✓ Ro5	✓ Clean	`N[C@H](C(=O)N1CCCC1)C1CCCCC1`
ZINC14949355	1.000	258.4 Da LogP 2.44 TPSA 46.3	✓ Ro5	✓ Clean	`N[C@H](C(=O)N1Cc2ccccc2C1)C1CCCCC1`
ZINC1529498	1.000	200.3 Da LogP 3.99 TPSA 37.3	✓ Ro5	✓ Clean	`CCCCCCCCCCCC(=O)O`
ZINC1529638	1.000	219.1 Da LogP 1.07 TPSA 109.9	✓ Ro5	✓ Clean	`O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1`
ZINC1530417	1.000	228.4 Da LogP 4.77 TPSA 37.3	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCC(=O)O`
ZINC1628119	1.000	214.3 Da LogP 4.38 TPSA 37.3	✓ Ro5	✓ Clean	`CCCCCCCCCCCCC(=O)O`
ZINC3931585	1.000	202.3 Da LogP 0.89 TPSA 46.3	✓ Ro5	✓ Clean	`CC[C@H](C)[C@H](N)C(=O)N1CCSC1`
ZINC3976077	1.000	303.4 Da LogP 1.17 TPSA 76.4	✓ Ro5	✓ Clean	`N#C[C@@H]1CCCN1C(=O)CNC12C[C@@H]3C[C@@H](CC(O)(…`
ZINC4631433	1.000	303.4 Da LogP 1.17 TPSA 76.4	✓ Ro5	✓ Clean	`N#C[C@H]1CCCN1C(=O)CNC12C[C@@H]3C[C@@H](CC(O)(C…`
ZINC138457918	0.850	228.3 Da LogP 3.56 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCC(=O)CCCCC(=O)O`
ZINC138458029	0.850	228.3 Da LogP 3.56 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCC(=O)CCCCCC(=O)O`
ZINC144395054	0.850	242.4 Da LogP 3.95 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCC(=O)CCCCCCCC(=O)O`
ZINC14619628	0.850	270.4 Da LogP 4.73 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCC(=O)CCCCCCCCCC(=O)O`
ZINC196749828	0.850	214.3 Da LogP 3.17 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCC(=O)CCCCC(=O)O`
ZINC2113934076	0.850	256.4 Da LogP 4.34 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCC(=O)CCCCCCCC(=O)O`
ZINC2113934082	0.850	256.4 Da LogP 4.34 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCC(=O)CCCCCCC(=O)O`
ZINC2113934083	0.850	256.4 Da LogP 4.34 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)CCCCC(=O)O`
ZINC2243670	0.850	228.3 Da LogP 3.56 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCC(=O)CCCCCCC(=O)O`
ZINC2569203	0.850	214.3 Da LogP 3.17 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCC(=O)CCCCCC(=O)O`
ZINC4798470	0.850	270.4 Da LogP 4.73 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCC(=O)CCCCCCCCC(=O)O`
ZINC5973005	0.850	242.4 Da LogP 3.95 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCC(=O)CCCCCCC(=O)O`
ZINC71418182	0.850	270.4 Da LogP 4.73 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCCCCC(=O)CCCCC(=O)O`
ZINC79244776	0.850	270.4 Da LogP 4.73 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCC(=O)CCCCCCCC(=O)O`
ZINC86037082	0.850	270.4 Da LogP 4.73 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)CCCCCC(=O)O`
ZINC86037089	0.850	270.4 Da LogP 4.73 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCCC(=O)CCCCCCC(=O)O`
ZINC86039283	0.850	242.4 Da LogP 3.95 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCCC(=O)CCCCC(=O)O`
ZINC34805020	0.833	407.3 Da LogP 2.87 TPSA 79.5	✓ Ro5	✓ Clean	`Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)C(=O)N(CC(=O)N(C…`
ZINC3160730	0.810	214.3 Da LogP 3.17 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCC(=O)CCCC(=O)O`
ZINC4582907	0.810	200.3 Da LogP 2.78 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCC(=O)CCCC(=O)O`
ZINC4727003	0.810	312.4 Da LogP 4.69 TPSA 71.4	✓ Ro5	✓ Clean	`CCCCCCC(=O)CCC(=O)CCCCCCCC(=O)O`
ZINC86037074	0.810	270.4 Da LogP 4.73 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCC(=O)CCCC(=O)O`
ZINC2378801	0.800	200.3 Da LogP 2.78 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCC(=O)CCCCC(=O)O`
ZINC1529745	0.786	340.2 Da LogP 3.06 TPSA 142.0	✓ Ro5	✓ Clean	`O=[N+]([O-])c1ccc(OP(=O)(O)Oc2ccc([N+](=O)[O-])…`
ZINC113264413	0.778	317.4 Da LogP 3.98 TPSA 63.3	✓ Ro5	✓ Clean	`N[C@@H](Cc1ccc(-c2ccc(-c3ccccc3)cc2)cc1)C(=O)O`
ZINC113264415	0.778	317.4 Da LogP 3.98 TPSA 63.3	✓ Ro5	✓ Clean	`N[C@H](Cc1ccc(-c2ccc(-c3ccccc3)cc2)cc1)C(=O)O`
ZINC2244337	0.778	241.3 Da LogP 2.31 TPSA 63.3	✓ Ro5	✓ Clean	`N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O`
ZINC2244338	0.778	241.3 Da LogP 2.31 TPSA 63.3	✓ Ro5	✓ Clean	`N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O`
ZINC95427776	0.774	281.4 Da LogP 0.97 TPSA 66.6	✓ Ro5	✓ Clean	`CC(=O)N1CCCN(C(=O)[C@H](N)C2CCCCC2)CC1`
ZINC95427777	0.774	281.4 Da LogP 0.97 TPSA 66.6	✓ Ro5	✓ Clean	`CC(=O)N1CCCN(C(=O)[C@@H](N)C2CCCCC2)CC1`
ZINC1834294	0.769	252.3 Da LogP -0.40 TPSA 126.6	✓ Ro5	✓ Clean	`N[C@@H](Cc1cccc(C[C@H](N)C(=O)O)c1)C(=O)O`
ZINC1834295	0.769	252.3 Da LogP -0.40 TPSA 126.6	✓ Ro5	✓ Clean	`N[C@@H](Cc1cccc(C[C@@H](N)C(=O)O)c1)C(=O)O`
ZINC1834297	0.769	252.3 Da LogP -0.40 TPSA 126.6	✓ Ro5	✓ Clean	`N[C@H](Cc1cccc(C[C@@H](N)C(=O)O)c1)C(=O)O`
ZINC2378799	0.762	200.3 Da LogP 2.78 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCC(=O)CCCCCC(=O)O`
ZINC33820423	0.762	242.4 Da LogP 3.95 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCC(=O)CCCCCCCCC(=O)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.