Protein profile

KP13_04298

putative tyrosine-protein phosphatase

Genome: KpKP13

Gene: AHE45531.1 Structure source: AlphaFold + ColabFold UniProt W8VHJ2

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Amino acids 310

Annotations 3

Features 6

PDB binders 0

Druggability 0.827

Overview

Basic information about this protein and its source genome.

Accession: KP13_04298
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: AHE45531.1
Status: annotated
Amino acids: 310
Structure source: AlphaFold + ColabFold

3.1.3.48

GO:0004721 Catalysis of the reaction: a phosphoprotein + H2O = a protein + phosphate. Together with protein kinases, these enzymes control the state of phosphorylation of cellular proteins and thereby provide an important mechanism for regulating cellular activity. GO:0004725 Catalysis of the reaction: protein tyrosine phosphate + H2O = protein tyrosine + phosphate.

Target profile

Computed evidence for target prioritization.

Human off-target: No hit
Human identity (%): 0.0
Gut microbiome off-target: hit
Essential (DEG): N
DEG identity (%): 0.0
Localization: Unknown
ColabFold pLDDT: 82.18

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 0.827

Structure W8VHJ2

Pocket Pocket 1

P2Rank 0.662

Structure W8VHJ2

Pocket Pocket 1

ColabFold model

FPocket 0.863 · Pocket 1

P2Rank 0.466 · Pocket 1

Core conservation Accessory gene

Roary accessory

CoreCruncher accessory

Gut microbiome 14 / 4744 genomes with a hit

Normalized 0.003

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 2 GO

Enzyme Commission (EC)

3.1.3.48

Gene Ontology (GO)

GO:0004721 Catalysis of the reaction: a phosphoprotein + H2O = a protein + phosphate. Together with protein kinases, these enzymes control the state of phosphorylation of cellular proteins and thereby provide an important mechanism for regulating cellular activity.
GO:0004725 Catalysis of the reaction: protein tyrosine phosphate + H2O = protein tyrosine + phosphate.

Sequence Features

Domain/signature hits from InterPro and related databases.

6 records

Show feature table

Start	End	DB	Term	Name
62	308	Gene3D	G3DSA:3.90.190.10	Protein tyrosine phosphatase superfamily
62	308	InterPro	IPR029021	Protein-tyrosine phosphatase-like
62	309	Pfam	PF13350	Tyrosine phosphatase family
62	309	InterPro	IPR026893	Tyrosine/serine-protein phosphatase IphP-type
61	308	SUPERFAMILY	SSF52799	(Phosphotyrosine protein) phosphatases II
61	308	InterPro	IPR029021	Protein-tyrosine phosphatase-like

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_W8VHJ2	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_04298	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
1				0.827

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	8.25	0.439
2	1.67	0.028
3	1.63	0.026
4	1.38	0.017
5	0.97	0.005

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				0.863
7				0.231

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	7.22	0.376
2	3.17	0.108
3	2.9	0.092
4	1.68	0.029
5	1.18	0.01

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.

126 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.

No PDB ligands found through similar proteins.

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
CHEMBL4637373	I6WXK4	8.39	412.2 Da LogP 3.89 TPSA 66.4	✓ Ro5	✓ Clean	`O=C(O)C(=O)Nc1ccc(C#Cc2ccc(C(F)(F)F)cc2Br)cc1`
CHEMBL4647367	I6WXK4	8.19	367.7 Da LogP 3.78 TPSA 66.4	✓ Ro5	✓ Clean	`O=C(O)C(=O)Nc1ccc(C#Cc2ccc(C(F)(F)F)cc2Cl)cc1`
CHEMBL4638011	I6WXK4	7.92	351.3 Da LogP 3.27 TPSA 66.4	✓ Ro5	✓ Clean	`O=C(O)C(=O)Nc1ccc(C#Cc2ccc(C(F)(F)F)cc2F)cc1`
CHEMBL4649112	I6WXK4	7.85	401.3 Da LogP 4.15 TPSA 66.4	✓ Ro5	✓ Clean	`O=C(O)C(=O)Nc1ccc(C#Cc2ccc(C(F)(F)F)cc2C(F)(F)F…`
CHEMBL4637459	I6WXK4	7.82	333.3 Da LogP 3.13 TPSA 66.4	✓ Ro5	✓ Clean	`O=C(O)C(=O)Nc1ccc(C#Cc2ccc(C(F)(F)F)cc2)cc1`
CHEMBL3769851	P96830	7.75	337.4 Da LogP 2.80 TPSA 74.7	✓ Ro5	✓ Clean	`O=C(C(c1ccccc1)S(=O)(=O)O)N1CCCC2CCCCC21`
CHEMBL4633958	A0A045ISB3	7.64	309.3 Da LogP 1.81 TPSA 103.7	✓ Ro5	✓ Clean	`O=C(O)C(=O)Nc1ccc(C#Cc2ccc(C(=O)O)cc2)cc1`
CHEMBL4641106	I6WXK4	7.64	358.3 Da LogP 3.00 TPSA 90.2	✓ Ro5	✓ Clean	`N#Cc1cc(C(F)(F)F)ccc1C#Cc1ccc(NC(=O)C(=O)O)cc1`
CHEMBL5848788	I6WXK4	7.64	323.3 Da LogP 1.90 TPSA 92.7	✓ Ro5	✓ Clean	`COC(=O)c1ccc(C#Cc2ccc(NC(=O)C(=O)O)cc2)cc1`
CHEMBL4647032	I6WXK4	7.60	339.3 Da LogP 1.60 TPSA 112.9	✓ Ro5	✓ Clean	`COC(=O)c1cc(C#Cc2ccc(NC(=O)C(=O)O)cc2)ccc1O`
CHEMBL4645770	I6WXK4	7.58	321.4 Da LogP 3.41 TPSA 66.4	✓ Ro5	✓ Clean	`CC(C)(C)c1ccc(C#Cc2ccc(NC(=O)C(=O)O)cc2)cc1`
CHEMBL4649838	I6WXK4	7.57	349.3 Da LogP 3.01 TPSA 75.6	✓ Ro5	✓ Clean	`O=C(O)C(=O)Nc1ccc(C#Cc2ccc(OC(F)(F)F)cc2)cc1`
CHEMBL4632655	A0A045ISB3	7.52	382.4 Da LogP 1.67 TPSA 116.2	✓ Ro5	✓ Clean	`COC(=O)c1cc(C#Cc2ccc(NC(=O)C(=O)O)cc2)c(N(C)C)c…`
CHEMBL4636548	A0A045ISB3	7.50	339.3 Da LogP 1.60 TPSA 112.9	✓ Ro5	✓ Clean	`COC(=O)c1ccc(C#Cc2ccc(NC(=O)C(=O)O)cc2)cc1O`
CHEMBL4644874	I6WXK4	7.48	360.2 Da LogP 2.58 TPSA 86.6	✓ Ro5	✓ Clean	`O=C(O)C(=O)Nc1ccc(C#Cc2ccc(O)c(Br)c2)cc1`
CHEMBL4646506	I6WXK4	7.46	380.4 Da LogP 3.46 TPSA 104.7	✓ Ro5	✓ Clean	`CC(C)(C)OC(=O)Nc1ccc(C#Cc2ccc(NC(=O)C(=O)O)cc2)…`
CHEMBL2316902	P96830	7.42	422.4 Da LogP 5.92 TPSA 70.7	1 viol.	✓ Clean	`O=C(O)c1cc2c(C#Cc3cccc(C(F)(F)F)c3)c(-c3ccccc3)…`
CHEMBL4635765	A0A045ISB3	7.42	371.4 Da LogP 3.69 TPSA 75.6	✓ Ro5	✓ Clean	`O=C(O)C(=O)Nc1ccc(C#Cc2ccc(OCc3ccccc3)cc2)cc1`
CHEMBL4647377	I6WXK4	7.28	333.3 Da LogP 3.13 TPSA 66.4	✓ Ro5	✓ Clean	`O=C(O)C(=O)Nc1ccc(C#Cc2cccc(C(F)(F)F)c2)cc1`
CHEMBL4640123	I6WXK4	7.24	382.4 Da LogP 1.67 TPSA 116.2	✓ Ro5	✓ Clean	`COC(=O)c1cc(C#Cc2cccc(NC(=O)C(=O)O)c2)c(N(C)C)c…`
CHEMBL4649291	I6WXK4	7.22	401.3 Da LogP 4.15 TPSA 66.4	✓ Ro5	✓ Clean	`O=C(O)C(=O)Nc1ccc(C#Cc2cc(C(F)(F)F)cc(C(F)(F)F)…`
CHEMBL4642274	I6WXK4	7.06	344.3 Da LogP 0.76 TPSA 126.6	✓ Ro5	✓ Clean	`NS(=O)(=O)c1ccc(C#Cc2ccc(NC(=O)C(=O)O)cc2)cc1`
CHEMBL4636357	A0A045ISB3	7.05	368.3 Da LogP 1.58 TPSA 127.2	✓ Ro5	✓ Clean	`CN(C)c1cc(O)c(C(=O)O)cc1C#Cc1ccc(NC(=O)C(=O)O)c…`
CHEMBL4635176	A0A045ISB3	7.03	315.3 Da LogP 3.26 TPSA 66.4	✓ Ro5	✓ Clean	`O=C(O)C(=O)Nc1ccc(C#Cc2ccc3ccccc3c2)cc1`
CHEMBL4649071	I6WXK4	6.97	281.3 Da LogP 1.82 TPSA 86.6	✓ Ro5	✓ Clean	`O=C(O)C(=O)Nc1ccc(C#Cc2ccc(O)cc2)cc1`
CHEMBL4649843	I6WXK4	6.89	290.3 Da LogP 1.98 TPSA 90.2	✓ Ro5	✓ Clean	`N#Cc1ccc(C#Cc2ccc(NC(=O)C(=O)O)cc2)cc1`
CHEMBL1765363	P96830	6.82	639.7 Da LogP 6.24 TPSA 149.4	2 viol.	✓ Clean	`Cc1cc(F)ccc1S(=O)(=O)NCCCCCCn1cc(COc2ccc(-c3cc(…`
CHEMBL3235985	A0A045ISB3	6.80	398.4 Da LogP 2.94 TPSA 148.4	✓ Ro5	Alert	`CC(=O)c1cc(C)c(O)c(Cc2c(O)cc(-c3ccc(O)c(O)c3)oc…`
CHEMBL4632818	A0A045ISB3	6.80	368.3 Da LogP 1.58 TPSA 127.2	✓ Ro5	✓ Clean	`CN(C)c1cc(O)c(C(=O)O)cc1C#Cc1cccc(NC(=O)C(=O)O)…`
CHEMBL4213459	A0A045ISB3	6.77	671.8 Da LogP 9.15 TPSA 132.4	2 viol.	✓ Clean	`O=C(CCCCCCn1cc(COc2ccc(-c3cc(C(=O)O)no3)c(C3CCC…`
CHEMBL4647989	I6WXK4	6.71	337.3 Da LogP 3.51 TPSA 66.4	✓ Ro5	✓ Clean	`O=C(O)C(=O)Nc1ccc(CCc2ccc(C(F)(F)F)cc2)cc1`
CHEMBL4290098	A0A045ISB3	6.70	760.8 Da LogP 8.84 TPSA 209.1	4 viol.	✓ Clean	`CC(C)=CCc1c(O)ccc(C(=O)[C@@H]2[C@@H](c3ccc(O)cc…`
CHEMBL1765362	P96830	6.66	433.4 Da LogP 6.91 TPSA 63.3	1 viol.	✓ Clean	`O=C(O)c1cc(-c2ccc(-c3ccc(F)c(C(F)(F)F)c3)cc2C2C…`
CHEMBL1765366	P96830	6.60	517.4 Da LogP 3.17 TPSA 117.9	1 viol.	✓ Clean	`O=C1CS(=O)(=O)[C@]2(C(=O)N(Cc3cccc(F)c3)c3ccc([…`
CHEMBL4635310	A0A045ISB3	6.59	265.3 Da LogP 2.11 TPSA 66.4	✓ Ro5	✓ Clean	`O=C(O)C(=O)Nc1ccc(C#Cc2ccccc2)cc1`
CHEMBL5625121	I6WXK4	6.48	480.4 Da LogP 6.51 TPSA 57.6	1 viol.	Alert	`CCCC[C@@H](C(=O)O)N1C(=O)/C(=C/c2ccc(-c3cccc(Cl…`
CHEMBL5624568	I6WXK4	6.46	505.6 Da LogP 6.61 TPSA 57.6	2 viol.	Alert	`O=C(O)[C@H](C1CCCCC1)N1C(=O)/C(=C/c2ccc(-c3cccc…`
CHEMBL368885	P96830	6.44	449.6 Da LogP 5.03 TPSA 76.4	1 viol.	✓ Clean	`O=C(c1ccc(-c2ccccc2)cc1)n1c2c(c3cc(S(=O)(=O)O)c…`
CHEMBL5631059	I6WXK4	6.42	446.0 Da LogP 5.85 TPSA 57.6	1 viol.	Alert	`CCCC[C@@H](C(=O)O)N1C(=O)/C(=C/c2ccc(-c3cccc(Cl…`
CHEMBL4279417	A0A045ISB3	6.41	692.7 Da LogP 7.33 TPSA 209.1	4 viol.	✓ Clean	`CC(C)=CCc1c(-c2ccc(O)cc2O)oc2c([C@@H]3C=C(C)C[C…`
CHEMBL4638054	A0A045ISB3	6.40	297.3 Da LogP 3.19 TPSA 97.5	✓ Ro5	✓ Clean	`O=C(O)c1ccc(/C=C/C(=O)c2cccc([N+](=O)[O-])c2)cc1`
CHEMBL5625142	I6WXK4	6.38	514.0 Da LogP 6.87 TPSA 57.6	2 viol.	Alert	`CCCC[C@@H](C(=O)O)N1C(=O)/C(=C/c2ccc(-c3cccc(C(…`
CHEMBL178884	P96830	6.37	481.6 Da LogP 6.14 TPSA 76.4	1 viol.	✓ Clean	`Cc1c(Cc2ccccc2)c2cc(S(=O)(=O)O)ccc2n1C(=O)c1ccc…`
CHEMBL5630431	I6WXK4	6.37	452.0 Da LogP 5.91 TPSA 57.6	1 viol.	Alert	`CCCC[C@@H](C(=O)O)N1C(=O)/C(=C/c2ccc(-c3ccc(Cl)…`
7XY	A0A045ISB3	6.36	583.1 Da LogP 5.52 TPSA 103.8	2 viol.	✓ Clean	`c1ccc(cc1)C(CCNS(=O)(=O)c2ccc(s2)CN(Cc3cccc(c3)…`
CHEMBL1164991	P96830	6.36	246.3 Da LogP -1.48 TPSA 120.3	✓ Ro5	Alert	`NC1=S2C=CC(S(N)(=O)=O)=C2C(=O)C1=O`
CHEMBL5624636	I6WXK4	6.36	452.0 Da LogP 5.91 TPSA 57.6	1 viol.	Alert	`CCCC[C@@H](C(=O)O)N1C(=O)/C(=C/c2ccc(-c3cccc(Cl…`
CHEMBL5631051	I6WXK4	6.32	497.5 Da LogP 6.36 TPSA 57.6	1 viol.	Alert	`CCCC[C@@H](C(=O)O)N1C(=O)/C(=C/c2ccc(-c3ccc(F)c…`
CHEMBL5630980	I6WXK4	6.31	523.6 Da LogP 6.75 TPSA 57.6	2 viol.	Alert	`O=C(O)[C@H](C1CCCCC1)N1C(=O)/C(=C/c2ccc(-c3ccc(…`
CHEMBL5630876	I6WXK4	6.28	447.0 Da LogP 5.25 TPSA 70.5	1 viol.	Alert	`CCCC[C@@H](C(=O)O)N1C(=O)/C(=C/c2ccc(-c3cccc(Cl…`
CHEMBL5625012	I6WXK4	6.26	441.6 Da LogP 5.21 TPSA 66.8	1 viol.	Alert	`CCCC[C@@H](C(=O)O)N1C(=O)/C(=C/c2ccc(-c3ccc(OC)…`
CHEMBL4649025	I6WXK4	6.25	265.3 Da LogP 2.11 TPSA 66.4	✓ Ro5	✓ Clean	`O=C(O)C(=O)Nc1cccc(C#Cc2ccccc2)c1`
CHEMBL5630372	I6WXK4	6.23	529.6 Da LogP 7.37 TPSA 57.6	2 viol.	Alert	`CCCC[C@@H](C(=O)O)N1C(=O)/C(=C/c2ccc(-c3cccc(C(…`
CHEMBL5624831	I6WXK4	6.22	446.0 Da LogP 5.85 TPSA 57.6	1 viol.	Alert	`CCCC[C@@H](C(=O)O)N1C(=O)/C(=C/c2ccc(-c3ccc(Cl)…`
CHEMBL5624750	I6WXK4	6.21	411.5 Da LogP 5.20 TPSA 57.6	1 viol.	Alert	`CCCC[C@@H](C(=O)O)N1C(=O)/C(=C/c2ccc(-c3ccccc3)…`
CHEMBL5624932	I6WXK4	6.19	479.5 Da LogP 6.22 TPSA 57.6	1 viol.	Alert	`CCCC[C@@H](C(=O)O)N1C(=O)/C(=C/c2ccc(-c3cccc(C(…`
CHEMBL4642395	I6WXK4	6.18	241.2 Da LogP 2.38 TPSA 66.4	✓ Ro5	✓ Clean	`O=C(O)C(=O)Nc1ccc(-c2ccccc2)cc1`
CHEMBL4632681	A0A045ISB3	6.17	335.3 Da LogP 3.90 TPSA 66.4	✓ Ro5	✓ Clean	`O=C(O)C(=O)Nc1ccc(/C=C\c2ccc(C(F)(F)F)cc2)cc1`
CHEMBL5625090	I6WXK4	6.17	547.6 Da LogP 7.51 TPSA 57.6	2 viol.	Alert	`CCCC[C@@H](C(=O)O)N1C(=O)/C(=C/c2ccc(-c3ccc(F)c…`
CHEMBL5630201	I6WXK4	6.17	496.1 Da LogP 7.00 TPSA 57.6	1 viol.	Alert	`CCCC[C@@H](C(=O)O)N1C(=O)/C(=C/c2ccc(-c3cccc(Cl…`
CHEMBL5630421	I6WXK4	6.12	441.6 Da LogP 5.21 TPSA 66.8	1 viol.	Alert	`CCCC[C@@H](C(=O)O)N1C(=O)/C(=C/c2ccc(-c3cccc(OC…`
CHEMBL4215472	P96830	6.11	436.8 Da LogP 5.64 TPSA 126.7	1 viol.	✓ Clean	`O=C(O)c1noc(-c2ccccc2)c1-c1cccc(-c2cc(Cl)c(O)c(…`
CHEMBL4641525	I6WXK4	6.11	267.3 Da LogP 2.88 TPSA 66.4	✓ Ro5	✓ Clean	`O=C(O)C(=O)Nc1ccc(/C=C\c2ccccc2)cc1`
CHEMBL3942054	A0A045ISB3	6.10	663.4 Da LogP 6.62 TPSA 118.4	2 viol.	✓ Clean	`O=S(=O)(Nc1ccc(-c2nc3cc(NS(=O)(=O)c4cccc(Br)c4)…`
CHEMBL5630798	I6WXK4	6.10	447.0 Da LogP 5.25 TPSA 70.5	1 viol.	Alert	`CCCC[C@@H](C(=O)O)N1C(=O)/C(=C/c2ccc(-c3ccncc3C…`
CHEMBL5631198	I6WXK4	6.07	479.5 Da LogP 6.22 TPSA 57.6	1 viol.	Alert	`CCCC[C@@H](C(=O)O)N1C(=O)/C(=C/c2ccc(-c3ccc(C(F…`
CHEMBL4211060	A0A045ISB3	6.05	391.8 Da LogP 5.73 TPSA 83.6	1 viol.	✓ Clean	`O=C(O)c1noc(-c2ccccc2)c1-c1cccc(-c2ccc(O)c(Cl)c…`
CHEMBL5630776	I6WXK4	6.04	505.6 Da LogP 6.61 TPSA 57.6	2 viol.	Alert	`O=C(O)[C@H](C1CCCCC1)N1C(=O)/C(=C/c2ccc(-c3cccc…`
CHEMBL5630964	I6WXK4	6.04	531.6 Da LogP 6.41 TPSA 57.6	2 viol.	Alert	`O=C(O)[C@H](Cc1ccccc1)N1C(=O)/C(=C/c2ccc(-c3ccc…`
CHEMBL4217308	P96830	6.00	426.3 Da LogP 6.39 TPSA 83.6	1 viol.	✓ Clean	`O=C(O)c1noc(-c2ccccc2)c1-c1cccc(-c2cc(Cl)c(O)c(…`
CHEMBL5220804	P96830	6.00	533.8 Da LogP 5.51 TPSA 87.7	2 viol.	Alert	`O=C1NC(=S)NC(=O)C1=Cc1cc(-c2cc(Cl)c(O)c(Cl)c2)c…`
CHEMBL5624504	I6WXK4	6.00	472.0 Da LogP 6.24 TPSA 57.6	1 viol.	Alert	`O=C(O)[C@H](C1CCCCC1)N1C(=O)/C(=C/c2ccc(-c3cccc…`
CHEMBL133541	A0A045ISB3	—	395.4 Da LogP 3.62 TPSA 119.1	✓ Ro5	✓ Clean	`COC(=O)c1c(O)cccc1OC/C=C/c1cccc(-c2cc(C(=O)O)no…`
CHEMBL1773168	P96830	—	380.5 Da LogP 4.55 TPSA 75.3	✓ Ro5	✓ Clean	`CCCCc1ccc(NS(=O)(=O)c2ccc3c4c(cccc24)C(=O)N3)cc1`
CHEMBL4210532	A0A0H3M0T0	—	375.4 Da LogP 5.22 TPSA 83.6	1 viol.	✓ Clean	`O=C(O)c1noc(-c2ccccc2)c1-c1cccc(-c2ccc(O)c(F)c2…`
CHEMBL4212874	A0A0H3M0T0	—	357.4 Da LogP 5.08 TPSA 83.6	1 viol.	✓ Clean	`O=C(O)c1noc(-c2ccccc2)c1-c1cccc(-c2ccc(O)cc2)c1`

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
ZINC2184757	1.000	380.5 Da LogP 4.55 TPSA 75.3	✓ Ro5	✓ Clean	`CCCCc1ccc(NS(=O)(=O)c2ccc3c4c(cccc24)C(=O)N3)cc1`
ZINC35038958	0.942	365.5 Da LogP 3.54 TPSA 66.8	✓ Ro5	Alert	`CCCC[C@H](C(=O)O)N1C(=O)/C(=C\c2ccc(OC)cc2)SC1=S`
ZINC5371331	0.942	365.5 Da LogP 3.54 TPSA 66.8	✓ Ro5	Alert	`CCCC[C@@H](C(=O)O)N1C(=O)/C(=C/c2ccc(OC)cc2)SC1…`
ZINC5371333	0.942	365.5 Da LogP 3.54 TPSA 66.8	✓ Ro5	Alert	`CCCC[C@H](C(=O)O)N1C(=O)/C(=C/c2ccc(OC)cc2)SC1=S`
ZINC6635800	0.942	365.5 Da LogP 3.54 TPSA 66.8	✓ Ro5	Alert	`CCCC[C@@H](C(=O)O)N1C(=O)/C(=C\c2ccc(OC)cc2)SC1…`
ZINC35040518	0.940	369.9 Da LogP 4.18 TPSA 57.6	✓ Ro5	Alert	`CCCC[C@H](C(=O)O)N1C(=O)/C(=C\c2ccc(Cl)cc2)SC1=S`
ZINC5371907	0.940	369.9 Da LogP 4.18 TPSA 57.6	✓ Ro5	Alert	`CCCC[C@@H](C(=O)O)N1C(=O)/C(=C/c2ccc(Cl)cc2)SC1…`
ZINC5371908	0.940	369.9 Da LogP 4.18 TPSA 57.6	✓ Ro5	Alert	`CCCC[C@H](C(=O)O)N1C(=O)/C(=C/c2ccc(Cl)cc2)SC1=S`
ZINC6635797	0.940	369.9 Da LogP 4.18 TPSA 57.6	✓ Ro5	Alert	`CCCC[C@@H](C(=O)O)N1C(=O)/C(=C\c2ccc(Cl)cc2)SC1…`
ZINC27094665	0.920	380.5 Da LogP 4.55 TPSA 75.3	✓ Ro5	✓ Clean	`CCCCc1ccc(NS(=O)(=O)c2ccc3c4c(cccc24)NC3=O)cc1`
ZINC20185146	0.861	271.3 Da LogP 2.29 TPSA 75.6	✓ Ro5	✓ Clean	`O=C(O)C(=O)Nc1ccc(OCc2ccccc2)cc1`
ZINC16406610	0.821	298.3 Da LogP 3.40 TPSA 103.3	✓ Ro5	✓ Clean	`O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1cccc([N+](=O)…`
ZINC17021333	0.821	253.3 Da LogP 3.49 TPSA 60.2	✓ Ro5	✓ Clean	`O=C(/C=C\c1ccccc1)c1cccc([N+](=O)[O-])c1`
ZINC2053490401	0.821	253.3 Da LogP 3.49 TPSA 60.2	✓ Ro5	✓ Clean	`O=C(C=Cc1ccccc1)c1cccc([N+](=O)[O-])c1`
ZINC2382313342	0.821	298.3 Da LogP 3.40 TPSA 103.3	✓ Ro5	✓ Clean	`O=C(C=Cc1ccc([N+](=O)[O-])cc1)c1cccc([N+](=O)[O…`
ZINC4159317	0.821	253.3 Da LogP 3.49 TPSA 60.2	✓ Ro5	✓ Clean	`O=C(/C=C/c1ccccc1)c1cccc([N+](=O)[O-])c1`
ZINC4566885	0.821	298.3 Da LogP 3.40 TPSA 103.3	✓ Ro5	✓ Clean	`O=C(/C=C\c1ccc([N+](=O)[O-])cc1)c1cccc([N+](=O)…`
ZINC35038749	0.811	349.5 Da LogP 3.84 TPSA 57.6	✓ Ro5	Alert	`CCCC[C@H](C(=O)O)N1C(=O)/C(=C\c2ccc(C)cc2)SC1=S`
ZINC5371178	0.811	349.5 Da LogP 3.84 TPSA 57.6	✓ Ro5	Alert	`CCCC[C@@H](C(=O)O)N1C(=O)/C(=C/c2ccc(C)cc2)SC1=S`
ZINC5371180	0.811	349.5 Da LogP 3.84 TPSA 57.6	✓ Ro5	Alert	`CCCC[C@H](C(=O)O)N1C(=O)/C(=C/c2ccc(C)cc2)SC1=S`
ZINC6635794	0.811	349.5 Da LogP 3.84 TPSA 57.6	✓ Ro5	Alert	`CCCC[C@@H](C(=O)O)N1C(=O)/C(=C\c2ccc(C)cc2)SC1=S`
ZINC35038840	0.808	351.4 Da LogP 3.24 TPSA 77.8	✓ Ro5	Alert	`CCCC[C@H](C(=O)O)N1C(=O)/C(=C\c2ccc(O)cc2)SC1=S`
ZINC5371236	0.808	351.4 Da LogP 3.24 TPSA 77.8	✓ Ro5	Alert	`CCCC[C@@H](C(=O)O)N1C(=O)/C(=C/c2ccc(O)cc2)SC1=S`
ZINC5371238	0.808	351.4 Da LogP 3.24 TPSA 77.8	✓ Ro5	Alert	`CCCC[C@H](C(=O)O)N1C(=O)/C(=C/c2ccc(O)cc2)SC1=S`
ZINC6635799	0.808	351.4 Da LogP 3.24 TPSA 77.8	✓ Ro5	Alert	`CCCC[C@@H](C(=O)O)N1C(=O)/C(=C\c2ccc(O)cc2)SC1=S`
ZINC35041440	0.789	379.5 Da LogP 3.93 TPSA 66.8	✓ Ro5	Alert	`CCCC[C@H](C(=O)O)N1C(=O)/C(=C\c2ccc(OCC)cc2)SC1…`
ZINC5372279	0.789	379.5 Da LogP 3.93 TPSA 66.8	✓ Ro5	Alert	`CCCC[C@@H](C(=O)O)N1C(=O)/C(=C/c2ccc(OCC)cc2)SC…`
ZINC5372282	0.789	379.5 Da LogP 3.93 TPSA 66.8	✓ Ro5	Alert	`CCCC[C@H](C(=O)O)N1C(=O)/C(=C/c2ccc(OCC)cc2)SC1…`
ZINC6635801	0.789	379.5 Da LogP 3.93 TPSA 66.8	✓ Ro5	Alert	`CCCC[C@@H](C(=O)O)N1C(=O)/C(=C\c2ccc(OCC)cc2)SC…`
ZINC5375012	0.778	363.5 Da LogP 3.34 TPSA 74.7	✓ Ro5	Alert	`CCCC[C@@H](C(=O)O)N1C(=O)/C(=C/c2ccc(C=O)cc2)SC…`
ZINC5375014	0.778	363.5 Da LogP 3.34 TPSA 74.7	✓ Ro5	Alert	`CCCC[C@H](C(=O)O)N1C(=O)/C(=C/c2ccc(C=O)cc2)SC1…`
ZINC35038685	0.774	335.4 Da LogP 3.53 TPSA 57.6	✓ Ro5	Alert	`CCCC[C@H](C(=O)O)N1C(=O)/C(=C\c2ccccc2)SC1=S`
ZINC5371112	0.774	335.4 Da LogP 3.53 TPSA 57.6	✓ Ro5	Alert	`CCCC[C@@H](C(=O)O)N1C(=O)/C(=C/c2ccccc2)SC1=S`
ZINC5371115	0.774	335.4 Da LogP 3.53 TPSA 57.6	✓ Ro5	Alert	`CCCC[C@H](C(=O)O)N1C(=O)/C(=C/c2ccccc2)SC1=S`
ZINC6635813	0.774	335.4 Da LogP 3.53 TPSA 57.6	✓ Ro5	Alert	`CCCC[C@@H](C(=O)O)N1C(=O)/C(=C\c2ccccc2)SC1=S`
ZINC6313491	0.767	309.4 Da LogP 4.79 TPSA 60.2	✓ Ro5	✓ Clean	`CC(C)(C)c1ccc(/C=C/C(=O)c2cccc([N+](=O)[O-])c2)…`
ZINC2059774	0.764	337.4 Da LogP 2.76 TPSA 66.8	✓ Ro5	Alert	`CC[C@@H](C(=O)O)N1C(=O)/C(=C/c2ccc(OC)cc2)SC1=S`
ZINC2059776	0.764	337.4 Da LogP 2.76 TPSA 66.8	✓ Ro5	Alert	`CC[C@H](C(=O)O)N1C(=O)/C(=C/c2ccc(OC)cc2)SC1=S`
ZINC35040259	0.764	379.5 Da LogP 3.23 TPSA 94.9	✓ Ro5	Alert	`CCCC[C@H](C(=O)O)N1C(=O)/C(=C\c2ccc(C(=O)O)cc2)…`
ZINC35040410	0.764	353.4 Da LogP 3.67 TPSA 57.6	✓ Ro5	Alert	`CCCC[C@H](C(=O)O)N1C(=O)/C(=C\c2ccc(F)cc2)SC1=S`
ZINC35041401	0.764	363.5 Da LogP 4.09 TPSA 57.6	✓ Ro5	Alert	`CCCC[C@H](C(=O)O)N1C(=O)/C(=C\c2ccc(CC)cc2)SC1=S`
ZINC5371704	0.764	379.5 Da LogP 3.23 TPSA 94.9	✓ Ro5	Alert	`CCCC[C@@H](C(=O)O)N1C(=O)/C(=C/c2ccc(C(=O)O)cc2…`
ZINC5371707	0.764	379.5 Da LogP 3.23 TPSA 94.9	✓ Ro5	Alert	`CCCC[C@H](C(=O)O)N1C(=O)/C(=C/c2ccc(C(=O)O)cc2)…`
ZINC5371837	0.764	353.4 Da LogP 3.67 TPSA 57.6	✓ Ro5	Alert	`CCCC[C@H](C(=O)O)N1C(=O)/C(=C/c2ccc(F)cc2)SC1=S`
ZINC5371957	0.764	414.3 Da LogP 4.29 TPSA 57.6	✓ Ro5	Alert	`CCCC[C@@H](C(=O)O)N1C(=O)/C(=C/c2ccc(Br)cc2)SC1…`
ZINC5371959	0.764	414.3 Da LogP 4.29 TPSA 57.6	✓ Ro5	Alert	`CCCC[C@H](C(=O)O)N1C(=O)/C(=C/c2ccc(Br)cc2)SC1=S`
ZINC5372258	0.764	363.5 Da LogP 4.09 TPSA 57.6	✓ Ro5	Alert	`CCCC[C@H](C(=O)O)N1C(=O)/C(=C/c2ccc(CC)cc2)SC1=S`
ZINC6635791	0.764	379.5 Da LogP 3.23 TPSA 94.9	✓ Ro5	Alert	`CCCC[C@@H](C(=O)O)N1C(=O)/C(=C\c2ccc(C(=O)O)cc2…`
ZINC6635795	0.764	363.5 Da LogP 4.09 TPSA 57.6	✓ Ro5	Alert	`CCCC[C@@H](C(=O)O)N1C(=O)/C(=C\c2ccc(CC)cc2)SC1…`
ZINC6635798	0.764	353.4 Da LogP 3.67 TPSA 57.6	✓ Ro5	Alert	`CCCC[C@@H](C(=O)O)N1C(=O)/C(=C\c2ccc(F)cc2)SC1=S`

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.