Protein profile

VK055_2855

3'(2'),5'-bisphosphate nucleotidase

Genome: KpATCC43816

Gene: cysQ AIK81445.1 Structure source: AlphaFold + ColabFold UniProt A0A0H3GLJ4

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Amino acids 231

Annotations 8

Features 23

PDB binders 4

Druggability 0.559

Overview

Basic information about this protein and its source genome.

Accession: VK055_2855
Assembly: Klebsiella pneumoniae subsp. pneumoniae strain ATCC 43816 KPPR1, complete genome
Gene: cysQ AIK81445.1
Status: annotated
Amino acids: 231
Structure source: AlphaFold + ColabFold

3.1.3.7

GO:0008441 Catalysis of the reaction: adenosine 3',5'-bisphosphate + H2O = adenosine 5'-phosphate + phosphate. GO:0000287 Binding to a magnesium (Mg) ion. GO:0046854 The chemical reactions and pathways resulting in the formation of phosphatidylinositol phosphate. GO:0006790 The chemical reactions and pathways involving the nonmetallic element sulfur or compounds that contain sulfur, such as the amino acids methionine and cysteine or the tripeptide glutathione. GO:0005886 The membrane surrounding a cell that separates the cell from its external environment. It consists of a phospholipid bilayer and associated proteins. GO:0050427 The chemical reactions and pathways involving 3'-phosphoadenosine 5'-phosphosulfate, a naturally occurring mixed anhydride. It is an intermediate in the formation of a variety of sulfo compounds in biological systems.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 33.333
Human E-value: 1.53e-08
Gut microbiome off-target: hit
Essential (DEG): Y
DEG identity (%): 49.558
DEG E-value: 1.17e-63
Localization: Cytoplasmic
ColabFold pLDDT: 93.8

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 0.559

Structure A0A0H3GLJ4

Pocket Pocket 2

P2Rank 0.857

Structure A0A0H3GLJ4

Pocket Pocket 1

ColabFold model

FPocket 0.521 · Pocket 2

P2Rank 0.866 · Pocket 1

Core conservation Accessory gene

Roary core

CoreCruncher accessory

Gut microbiome 124 / 4744 genomes with a hit

Normalized 0.026

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 7 GO

Enzyme Commission (EC)

3.1.3.7

Gene Ontology (GO)

GO:0008441 Catalysis of the reaction: adenosine 3',5'-bisphosphate + H2O = adenosine 5'-phosphate + phosphate.
GO:0000287 Binding to a magnesium (Mg) ion.
GO:0046854 The chemical reactions and pathways resulting in the formation of phosphatidylinositol phosphate.
GO:0006790 The chemical reactions and pathways involving the nonmetallic element sulfur or compounds that contain sulfur, such as the amino acids methionine and cysteine or the tripeptide glutathione.
GO:0005886 The membrane surrounding a cell that separates the cell from its external environment. It consists of a phospholipid bilayer and associated proteins.
GO:0050427 The chemical reactions and pathways involving 3'-phosphoadenosine 5'-phosphosulfate, a naturally occurring mixed anhydride. It is an intermediate in the formation of a variety of sulfo compounds in biological systems.
GO:0000103 The pathways by which inorganic sulfate is processed and incorporated into sulfated compounds.

Sequence Features

Domain/signature hits from InterPro and related databases.

23 records

Show feature table

Start	End	DB	Term	Name
3	231	Hamap	MF_02095	3'(2'),5'-bisphosphate nucleotidase CysQ [cysQ].
64	77	ProSitePatterns	PS00629	Inositol monophosphatase family signature 1.
64	77	InterPro	IPR020583	Inositol monophosphatase, metal-binding site
1	228	CDD	cd01638	CysQ
189	203	ProSitePatterns	PS00630	Inositol monophosphatase family signature 2.
189	203	InterPro	IPR020550	Inositol monophosphatase, conserved site
16	221	PANTHER	PTHR43028	3'(2'),5'-BISPHOSPHATE NUCLEOTIDASE 1
1	229	NCBIfam	TIGR01331	3'(2'),5'-bisphosphate nucleotidase CysQ
1	229	InterPro	IPR006240	3'(2'),5'-bisphosphate nucleotidase CysQ
1	130	FunFam	G3DSA:3.30.540.10:FF:000007	3'(2'),5'-bisphosphate nucleotidase CysQ
131	230	Gene3D	G3DSA:3.40.190.80	-
19	39	PRINTS	PR00377	Inositol monophosphatase superfamily signature
19	39	InterPro	IPR000760	Inositol monophosphatase-like
41	57	PRINTS	PR00377	Inositol monophosphatase superfamily signature
41	57	InterPro	IPR000760	Inositol monophosphatase-like
64	80	PRINTS	PR00377	Inositol monophosphatase superfamily signature
64	80	InterPro	IPR000760	Inositol monophosphatase-like
6	228	SUPERFAMILY	SSF56655	Carbohydrate phosphatase
1	130	Gene3D	G3DSA:3.30.540.10	-
10	218	Pfam	PF00459	Inositol monophosphatase family
10	218	InterPro	IPR000760	Inositol monophosphatase-like
3	231	InterPro	IPR006240	3'(2'),5'-bisphosphate nucleotidase CysQ
130	231	FunFam	G3DSA:3.40.190.80:FF:000005	3'(2'),5'-bisphosphate nucleotidase CysQ

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_A0A0H3GLJ4	AlphaFold	—	—	full sequence	—	Viewing
ColabFold VK055_2855	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
2				0.559
3				0.373
5				0.004
1				0.002

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	24.65	0.857
2	7.78	0.347
3	1.55	0.019
4	1.52	0.018
5	1.46	0.016

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				0.521
9				0.037
3				0.009
1				0.002

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	25.59	0.866
2	8.74	0.4
3	2.14	0.041
4	1.85	0.03

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.

154 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
IPD	1AWB	P29218	258.1 Da LogP -4.98 TPSA 173.6	✓ Ro5	✓ Clean	`[C@H]1([C@H](C([C@@H]([C@@H](C1O)O)O)OP(=O)([O-…`
LIP	1IMB	P29218	258.1 Da LogP -4.98 TPSA 173.6	✓ Ro5	✓ Clean	`[C@H]1([C@@H](C([C@H]([C@@H](C1O)O)O)OP(=O)([O-…`
PE4	6IB8	P0ADG4	354.4 Da LogP 0.11 TPSA 84.8	✓ Ro5	✓ Clean	`CCOCCOCCOCCOCCOCCOCCOCCO`
SRT	2P3V	O33832	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
CHEMBL1201217	P97697	8.89	289.4 Da LogP 3.92 TPSA 29.5	✓ Ro5	✓ Clean	`CCCCOc1ccc(C(=O)CCN2CCCCC2)cc1`
CHEMBL1369115	P97697	8.89	327.5 Da LogP 4.82 TPSA 44.7	✓ Ro5	✓ Clean	`Cc1ccc(N(C(=O)NC2CCCCC2)C2=NCCCCC2)cc1`
CHEMBL1365455	P97697	8.80	314.2 Da LogP 3.78 TPSA 29.5	✓ Ro5	✓ Clean	`CN1[C@@H]2CC[C@H]1CC(OC(=O)c1cc(Cl)cc(Cl)c1)C2`
CHEMBL1557241	P97697	8.80	411.4 Da LogP 4.08 TPSA 108.9	✓ Ro5	✓ Clean	`CCOC(=O)CCc1c(C)c2ccc(OCc3ccc([N+](=O)[O-])cc3)…`
CHEMBL1255647	P97697	8.70	276.1 Da LogP -6.44 TPSA 138.8	✓ Ro5	✓ Clean	`N#Cc1cc2nc([O-])c([O-])nc2cc1[N+](=O)[O-].[Na+]…`
CHEMBL1554440	P97697	8.70	365.5 Da LogP 4.12 TPSA 59.2	✓ Ro5	✓ Clean	`Cc1ccccc1-c1nnc(SCC(=O)N2CCCc3ccccc32)o1`
CHEMBL447001	P97697	8.70	278.3 Da LogP 1.90 TPSA 86.8	✓ Ro5	✓ Clean	`CC1(C)N(O)C(c2ccc(C(=O)O)cc2)=[N+]([O-])C1(C)C`
MYC	P97697	8.70	318.2 Da LogP 1.69 TPSA 151.6	1 viol.	Alert	`c1c(cc(c(c1O)O)O)C2=C(C(=O)c3c(cc(cc3O2)O)O)O`
CHEMBL1314530	P97697	8.66	428.6 Da LogP 4.29 TPSA 61.2	✓ Ro5	Alert	`CCOC(=O)CSc1nc2sc3c(c2c(=O)n1Cc1ccccc1)CC(C)CC3`
CHEMBL1437179	P97697	8.66	341.4 Da LogP 3.04 TPSA 77.0	✓ Ro5	✓ Clean	`CCOc1cc(C2CC(=O)Nc3cc4c(cc32)OCCO4)ccc1O`
CHEMBL1441633	P97697	8.60	313.4 Da LogP 1.49 TPSA 72.4	✓ Ro5	✓ Clean	`CC1CN(S(=O)(=O)c2cccc3nsnc23)CC(C)O1`
CHEMBL278819	P97697	8.60	298.4 Da LogP 2.20 TPSA 50.3	✓ Ro5	✓ Clean	`Cc1cc(-c2ccccc2)nnc1NCCN1CCOCC1`
CHEMBL283013	P97697	8.60	356.3 Da LogP 4.19 TPSA 85.0	✓ Ro5	✓ Clean	`CO/C(O)=C1\C(C)=NC(C)=C([N+](=O)[O-])[C@H]1c1cc…`
CHEMBL290543	P97697	8.60	369.3 Da LogP 4.40 TPSA 23.6	✓ Ro5	✓ Clean	`CN(C(=O)Cc1ccc(Cl)c(Cl)c1)C1CCCCC1N1CCCC1`
CHEMBL334378	P97697	8.60	363.8 Da LogP 5.76 TPSA 62.6	1 viol.	✓ Clean	`Oc1nc2cc(Cl)ccc2c(O)c1-c1ccc(Oc2ccccc2)cc1`
CHEMBL1316566	P97697	8.49	431.9 Da LogP 5.14 TPSA 85.0	1 viol.	✓ Clean	`Cc1ccc(C2C=C(c3ccc(Cl)cc3)Nc3nc(NC(=O)c4ccco4)n…`
CHEMBL1316809	P97697	8.49	319.1 Da LogP 1.02 TPSA 98.6	✓ Ro5	✓ Clean	`OC[C@@H]1O[C@@H](c2nc3cc(Cl)c(Cl)cc3[nH]2)[C@H]…`
CHEMBL1328764	P97697	8.49	324.2 Da LogP 2.96 TPSA 48.3	✓ Ro5	✓ Clean	`CCOC(=O)c1cn(CC)c2ccc(Br)cc2c1=O`
CHEMBL1331446	P97697	8.49	365.2 Da LogP 5.04 TPSA 52.1	1 viol.	✓ Clean	`Cc1sc(-c2ccccn2)nc1OC(=O)c1ccc(Cl)c(Cl)c1`
CHEMBL1332664	P97697	8.49	221.3 Da LogP 3.04 TPSA 42.2	✓ Ro5	✓ Clean	`Cc1occc1C(=O)NC1CCCCCC1`
CHEMBL1367070	P97697	8.49	376.4 Da LogP 3.07 TPSA 69.6	✓ Ro5	✓ Clean	`Cc1ccccc1C(=O)c1cccn1CC(=O)NCc1ccc2c(c1)OCO2`
CHEMBL1368926	P97697	8.49	393.5 Da LogP 5.68 TPSA 59.2	1 viol.	✓ Clean	`CCc1ccc(C2CC(=O)c3c([nH]c(C(=O)OC4CCCCCC4)c3C)C…`
CHEMBL1370627	P97697	8.49	284.4 Da LogP 2.92 TPSA 55.1	✓ Ro5	✓ Clean	`O=C(NCCc1ccccc1)c1noc2c1CCCCC2`
CHEMBL1377741	P97697	8.49	405.4 Da LogP 3.60 TPSA 76.4	✓ Ro5	✓ Clean	`O=C(NCc1ccc(F)cc1)c1ccc(CS(=O)(=O)Cc2ccc(F)cc2)…`
CHEMBL1399009	P97697	8.49	392.4 Da LogP 1.04 TPSA 117.0	✓ Ro5	✓ Clean	`Cc1cc(NC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2C(C)C)…`
CHEMBL1411815	P97697	8.49	370.8 Da LogP 4.34 TPSA 73.4	✓ Ro5	Alert	`Cc1ccc(C)c(N(C)C(=O)Cc2c(C(=O)O)[nH]c3ccc(Cl)cc…`
CHEMBL1476934	P97697	8.49	395.9 Da LogP 5.97 TPSA 31.2	1 viol.	✓ Clean	`Cc1cc(OCCn2cc(C(=O)c3cccs3)c3ccccc32)ccc1Cl`
CHEMBL1490928	P97697	8.49	274.3 Da LogP 3.56 TPSA 43.1	✓ Ro5	✓ Clean	`Cc1ccc(-c2nc3ccccc3n3c(C)nnc23)cc1`
CHEMBL1518113	P97697	8.49	388.5 Da LogP 1.09 TPSA 95.7	✓ Ro5	✓ Clean	`NS(=O)(=O)c1ccc(NC(=O)CN2CCN(Cc3ccccc3)CC2)cc1`
CHEMBL1533483	P97697	8.49	388.4 Da LogP 3.56 TPSA 76.6	✓ Ro5	✓ Clean	`CCc1nc2ccccc2c(C(=O)OCCN2C(=O)c3ccccc3C2=O)c1C`
CHEMBL1557571	P97697	8.49	281.4 Da LogP 2.19 TPSA 68.0	✓ Ro5	✓ Clean	`C=CCNC(=O)CSc1nnc(-c2cccs2)o1`
CHEMBL1558944	P97697	8.49	357.4 Da LogP 0.47 TPSA 94.1	✓ Ro5	✓ Clean	`Cn1c(=O)c2c(nc(NCCCO)n2CCc2ccccc2)n(C)c1=O`
CHEMBL1565486	P97697	8.49	353.4 Da LogP 4.19 TPSA 47.5	✓ Ro5	✓ Clean	`c1ccc2c(c1)OCC(c1csc3ncnc(N4CCCCC4)c13)O2`
CHEMBL1571741	P97697	8.49	353.4 Da LogP 4.21 TPSA 67.0	✓ Ro5	✓ Clean	`CCOc1cccc(NC(=O)CSc2ncc(-c3ccccc3)[nH]2)c1`
CHEMBL1578624	P97697	8.49	364.4 Da LogP 1.73 TPSA 105.4	✓ Ro5	✓ Clean	`Cc1noc(C)c1S(=O)(=O)N1CCCC(C(=O)Nc2cccnc2)C1`
CHEMBL1583181	P97697	8.49	463.6 Da LogP 2.31 TPSA 114.1	✓ Ro5	Alert	`O=C(O)C(=O)O.c1ccc(-c2cnc(SCCN3CCOCC3)n2CC2CCCO…`
CHEMBL1597010	P97697	8.49	262.3 Da LogP 2.14 TPSA 67.4	✓ Ro5	✓ Clean	`CCCCCOc1ccc(C2NC(=O)NC2=O)cc1`
CHEMBL2002223	P97697	8.49	397.4 Da LogP 5.23 TPSA 72.6	1 viol.	✓ Clean	`COc1cccc(/N=c2\oc3ccc(OC)cc3cc2-c2nc3ccccc3[nH]…`
CHEMBL261122	P97697	8.49	260.2 Da LogP 1.72 TPSA 69.7	✓ Ro5	✓ Clean	`CCOC(=O)/C(C(C)=O)=C1\OC(=O)c2ccccc21`
CHEMBL452894	P97697	8.49	299.3 Da LogP 2.37 TPSA 81.7	✓ Ro5	✓ Clean	`CCOC(=O)c1sc(NC(C)=O)c(C(=O)OCC)c1C`
CHEMBL1311020	P97697	8.46	436.4 Da LogP 3.51 TPSA 91.1	✓ Ro5	✓ Clean	`COC(=O)C1=C(N)N(c2ccc(F)cc2)C2=C(C(=O)CCC2)C1c1…`
CHEMBL1384241	P97697	8.46	338.5 Da LogP 1.99 TPSA 68.1	✓ Ro5	✓ Clean	`CSc1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)n1C`
CHEMBL1579689	P97697	8.46	404.5 Da LogP 4.64 TPSA 70.5	✓ Ro5	✓ Clean	`Cc1ccc(N(Cc2cc3ccccc3nc2O)S(=O)(=O)c2ccccc2)cc1`
CHEMBL3214529	P97697	8.46	335.3 Da LogP 0.53 TPSA 129.8	✓ Ro5	✓ Clean	`COc1ccc(/C=N/NC(=O)CSc2nnc(O)nc2O)cc1`
CHEMBL1257014	P97697	8.40	327.4 Da LogP 3.77 TPSA 51.5	✓ Ro5	Alert	`COc1ccc2c(c1)c(CC(=O)O)c(C)n2Cc1ccc(F)cc1`
CHEMBL1302829	P97697	8.40	353.8 Da LogP 3.38 TPSA 78.5	✓ Ro5	✓ Clean	`CN(c1cccc(NC(=O)Nc2ccc(Cl)cc2)c1)S(C)(=O)=O`
CHEMBL1303454	P97697	8.40	274.4 Da LogP 2.43 TPSA 76.7	✓ Ro5	✓ Clean	`CCCCNC(=O)OCC(CC)NC(=O)OC(C)C`
CHEMBL1319357	P97697	8.40	354.4 Da LogP 2.52 TPSA 67.9	✓ Ro5	✓ Clean	`CCOc1ccccc1CNC(=O)CCN1C(=O)COc2ccccc21`
CHEMBL1323269	P97697	8.40	289.3 Da LogP 3.45 TPSA 47.8	✓ Ro5	✓ Clean	`O=C1CCCc2nn(-c3ccccc3)c(-c3ccncc3)c21`
CHEMBL1333942	P97697	8.40	309.4 Da LogP 2.53 TPSA 64.6	✓ Ro5	✓ Clean	`CCOC(=O)c1c(NC(=O)C2CCCO2)sc2c1CCC2`
CHEMBL1338181	P97697	8.40	344.4 Da LogP 2.37 TPSA 82.2	✓ Ro5	✓ Clean	`CNC(=O)CSc1nnc(-c2ccco2)n1-c1ccccc1OC`
CHEMBL1354047	P97697	8.40	342.4 Da LogP 2.14 TPSA 66.5	✓ Ro5	✓ Clean	`CC(C)(C)C(=O)NC1CCN(S(=O)(=O)c2ccccc2F)CC1`
CHEMBL1393861	P97697	8.40	464.6 Da LogP 4.48 TPSA 87.2	✓ Ro5	✓ Clean	`CCN(CC)CCCN(Cc1cc2cc3c(cc2nc1O)OCCO3)C(=O)Nc1cc…`
CHEMBL1409194	P97697	8.40	371.5 Da LogP 3.87 TPSA 64.1	✓ Ro5	✓ Clean	`COc1ccc(Cc2nnc(NC(=O)CSc3ccccc3)s2)cc1`
CHEMBL1417331	P97697	8.40	256.7 Da LogP 4.08 TPSA 35.0	✓ Ro5	✓ Clean	`Clc1ccccc1Oc1cnc2ccccc2n1`
CHEMBL1424917	P97697	8.40	487.6 Da LogP 5.67 TPSA 103.9	1 viol.	✓ Clean	`Cc1ccc(NC(=O)CSC2=C(C#N)C(c3ccc4c(c3)OCO4)C3=C(…`
CHEMBL1424953	P97697	8.40	333.4 Da LogP 5.11 TPSA 47.0	1 viol.	✓ Clean	`COc1ccc(Nc2ncnc3sc(-c4ccccc4)cc23)cc1`
CHEMBL1453831	P97697	8.40	359.8 Da LogP 3.64 TPSA 64.9	✓ Ro5	✓ Clean	`CCOC(=O)CNc1c(-c2ccc(OC)cc2)nc2ccc(Cl)cn12`
CHEMBL1464608	P97697	8.40	309.3 Da LogP 2.72 TPSA 86.5	✓ Ro5	✓ Clean	`O=C(Nc1cccnc1)c1cc(-c2ccc3c(c2)OCO3)on1`
CHEMBL1488072	P97697	8.40	524.7 Da LogP 4.54 TPSA 93.0	1 viol.	✓ Clean	`Cn1c(SCC(=O)Nc2ccc3nc(SCC(=O)N4CCCC4)sc3c2)nnc1…`
CHEMBL1505639	P97697	8.40	379.1 Da LogP 1.88 TPSA 54.5	✓ Ro5	✓ Clean	`O=C(CN1CCOCC1)Nc1ncc(Br)cc1Br`
CHEMBL1507838	P97697	8.40	276.3 Da LogP 2.19 TPSA 49.4	✓ Ro5	✓ Clean	`O=C1CN2C(=C1c1ccccc1)NC(=O)c1ccccc12`
CHEMBL1533297	P97697	8.40	365.5 Da LogP 3.87 TPSA 61.4	✓ Ro5	✓ Clean	`Cc1ccc(NC(=O)N2Cc3ccccc3CC2C(=O)NC(C)(C)C)cc1`
CHEMBL1544372	P97697	8.40	411.4 Da LogP 0.22 TPSA 153.6	✓ Ro5	✓ Clean	`CCCc1n[nH]c2c1C1(C(=O)N(CC(N)=O)c3ccccc31)C(C(=…`
CHEMBL158	P97697	8.40	435.4 Da LogP -1.17 TPSA 201.6	✓ Ro5	✓ Clean	`C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N…`
CHEMBL1588490	P97697	8.40	282.8 Da LogP 3.01 TPSA 55.1	✓ Ro5	✓ Clean	`Cc1c(Cl)cccc1-n1ccnc1SCC(=O)O`
CHEMBL1596380	P97697	8.40	244.3 Da LogP 2.95 TPSA 55.2	✓ Ro5	✓ Clean	`CCCOc1cc(C)nc(-c2ccccc2O)n1`
CHEMBL1598617	P97697	8.40	315.8 Da LogP 5.60 TPSA 26.0	1 viol.	✓ Clean	`Cc1ccc(SCc2cc(-c3ccc(Cl)cc3)on2)cc1`
CHEMBL1605481	P97697	8.40	369.8 Da LogP 1.28 TPSA 61.9	✓ Ro5	✓ Clean	`O=C(NCCN1CCOCC1)C1CC(=O)N(c2ccc(F)c(Cl)c2)C1`
CHEMBL1609692	P97697	8.40	458.5 Da LogP 2.77 TPSA 78.6	✓ Ro5	✓ Clean	`O=C(Cn1ncc2c3ccccc3n(Cc3ccccc3)c2c1=O)N1CCC2(CC…`
CHEMBL1332535	P97697	8.35	324.5 Da LogP 2.94 TPSA 67.8	✓ Ro5	✓ Clean	`C=CCSc1nnc(NC(=O)CSc2ccccn2)s1`
CHEMBL1337238	P97697	8.35	299.4 Da LogP 2.09 TPSA 56.1	✓ Ro5	✓ Clean	`COc1cccc(CNC(=O)Cn2cc3c(n2)CCCC3)c1`
CHEMBL1346549	P97697	8.35	263.4 Da LogP 3.79 TPSA 20.3	✓ Ro5	✓ Clean	`CC1(C)CC2CC(C)(CN2C(=O)c2cccs2)C1`
CHEMBL1359092	P97697	8.35	430.5 Da LogP 4.71 TPSA 96.3	✓ Ro5	✓ Clean	`CC(=O)c1ccc(NC(=O)COC(=O)c2ccccc2Sc2ccccc2C#N)c…`
CHEMBL1369930	P97697	8.35	327.4 Da LogP 3.93 TPSA 72.3	✓ Ro5	✓ Clean	`Cc1c(C(=O)OC2CCCC2)[nH]c2c1C(=O)CC(c1ccco1)C2`
CHEMBL1408165	P97697	8.35	271.3 Da LogP 0.21 TPSA 62.3	✓ Ro5	✓ Clean	`CCOC(=O)N1CCN(C(=O)N2CCOCC2)CC1`
CHEMBL1447240	P97697	8.35	209.2 Da LogP -0.01 TPSA 101.3	✓ Ro5	✓ Clean	`O=CNNC(=O)c1cccc([N+](=O)[O-])c1`
CHEMBL1464890	P97697	8.35	334.4 Da LogP 2.71 TPSA 85.6	✓ Ro5	✓ Clean	`O=C(Nc1ccc(-c2nnc3n2CCCCC3)cc1)c1cnccn1`
CHEMBL1472927	P97697	8.35	385.8 Da LogP 4.55 TPSA 77.8	✓ Ro5	✓ Clean	`COC(=O)c1ccccc1NC(=O)c1ccc(COc2ccccc2Cl)o1`
CHEMBL1477690	P97697	8.35	400.5 Da LogP 4.24 TPSA 115.0	✓ Ro5	✓ Clean	`COc1ccc(-c2c(C#N)c(N)nc3sc(C(=O)c4ccccc4)c(N)c2…`
CHEMBL1528872	P97697	8.35	361.4 Da LogP 5.00 TPSA 60.7	1 viol.	✓ Clean	`COc1cc2c(cc1NC(=O)C(C)Oc1ccccc1)oc1ccccc12`
CHEMBL1559048	P97697	8.35	414.5 Da LogP 2.63 TPSA 95.3	✓ Ro5	✓ Clean	`COc1ccc(NC(=O)Cn2nnc3sc4c(c3c2=O)CCC(C)C4)c(OC)…`
CHEMBL1574245	P97697	8.35	354.3 Da LogP 3.41 TPSA 70.4	✓ Ro5	✓ Clean	`CCOC(=O)c1cc(OC(=O)c2ccccc2F)n(-c2ccccc2)n1`
CHEMBL565812	P97697	8.35	249.3 Da LogP 2.42 TPSA 81.2	✓ Ro5	✓ Clean	`Cc1cc(NC(=O)c2cc(CC(C)C)on2)no1`
CHEMBL1335264	P97697	8.30	316.3 Da LogP 2.91 TPSA 59.3	✓ Ro5	✓ Clean	`Cc1cc(C(F)F)n2ncc(C(=O)NCc3ccccc3)c2n1`
CHEMBL1340209	P97697	8.30	260.1 Da LogP 3.25 TPSA 22.8	✓ Ro5	✓ Clean	`Cn1ncn(-c2ccc(Cl)c(Cl)c2)c1=S`
CHEMBL1372234	P97697	8.30	498.5 Da LogP 3.26 TPSA 60.9	✓ Ro5	✓ Clean	`O=C(C1CCCN(S(=O)(=O)c2ccc(Br)s2)C1)N1CCN(c2cccc…`
CHEMBL1404296	P97697	8.30	210.2 Da LogP -0.12 TPSA 60.2	✓ Ro5	✓ Clean	`CCN(CC)c1nc2n(c(=O)n1)CCO2`
CHEMBL1406538	P97697	8.30	434.4 Da LogP 4.06 TPSA 69.0	✓ Ro5	✓ Clean	`COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CCCCC4)cc3n2…`
CHEMBL1414852	P97697	8.30	349.5 Da LogP 2.58 TPSA 67.3	✓ Ro5	✓ Clean	`CCN(CC)CCCn1c(=S)[nH]c2cc(C(=O)OC)ccc2c1=O`
CHEMBL1432786	P97697	8.30	446.4 Da LogP 3.83 TPSA 76.8	✓ Ro5	✓ Clean	`CCOC(=O)C1CCCN(C(=O)c2cnn3c(C(F)(F)F)cc(-c4cccc…`
CHEMBL1497075	P97697	8.30	480.0 Da LogP 5.10 TPSA 62.2	1 viol.	✓ Clean	`COc1ccc(CN(C(S)=Nc2ccccc2)C2CC(=O)N(c3ccc(Cl)cc…`
CHEMBL1507011	P97697	8.30	445.5 Da LogP 4.10 TPSA 91.2	✓ Ro5	✓ Clean	`Cc1ccc(-n2c(SCC(=O)Nc3ccc4c(c3)OCO4)nnc2-c2cccc…`
CHEMBL1508301	P97697	8.30	418.6 Da LogP 3.05 TPSA 70.1	✓ Ro5	✓ Clean	`COc1ccc(N(CC(O)CN2CCCCC2)S(=O)(=O)c2ccc(C)cc2)c…`
CHEMBL1550700	P97697	8.30	245.3 Da LogP 3.07 TPSA 38.3	✓ Ro5	✓ Clean	`COc1ccccc1NC(=O)C1C2CCCCC21`
CHEMBL1584054	P97697	8.30	353.5 Da LogP 2.40 TPSA 55.2	✓ Ro5	✓ Clean	`CCn1c(SCC(=O)N2CCCCC2)nc2c(c1=O)SC(C)C2`
CHEMBL1602145	P97697	8.30	492.6 Da LogP 4.47 TPSA 77.2	✓ Ro5	✓ Clean	`O=C(Nc1nc2ccccc2n1CCN1CCOCC1)c1cn(-c2ccccc2)nc1…`
CHEMBL1605151	P97697	8.30	368.4 Da LogP 2.06 TPSA 104.7	✓ Ro5	✓ Clean	`CCOc1ccccc1/C=C(/NC(=O)c1ccccc1)C(=O)NCC(=O)O`
CHEMBL192009	P97697	8.30	276.2 Da LogP 1.90 TPSA 97.0	✓ Ro5	✓ Clean	`COC(=O)c1ccc(CC(=O)c2ccc(O)cc2O)o1`
CHEMBL3193247	P97697	8.30	452.5 Da LogP 4.97 TPSA 91.1	✓ Ro5	✓ Clean	`Cc1nc2c(c(=O)n1CCC1=CCCCC1)c1nc3ccccc3nc1n2/N=C…`

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
ZINC100061601	1.000	360.5 Da LogP 3.12 TPSA 68.3	✓ Ro5	✓ Clean	`CCCCS(=O)(=O)/C=C\[C@H]1[C@@H](S(=O)(=O)CCCC)[C…`
ZINC100061602	1.000	360.5 Da LogP 3.12 TPSA 68.3	✓ Ro5	✓ Clean	`CCCCS(=O)(=O)/C=C\[C@@H]1[C@@H](S(=O)(=O)CCCC)[…`
ZINC100061608	1.000	360.5 Da LogP 3.12 TPSA 68.3	✓ Ro5	✓ Clean	`CCCCS(=O)(=O)/C=C/[C@H]1[C@@H](S(=O)(=O)CCCC)[C…`
ZINC100061610	1.000	360.5 Da LogP 3.12 TPSA 68.3	✓ Ro5	✓ Clean	`CCCCS(=O)(=O)/C=C/[C@@H]1[C@@H](S(=O)(=O)CCCC)[…`
ZINC100080094	1.000	314.2 Da LogP 3.78 TPSA 29.5	✓ Ro5	✓ Clean	`CN1[C@@H]2CC[C@@H]1CC(OC(=O)c1cc(Cl)cc(Cl)c1)C2`
ZINC100080097	1.000	314.2 Da LogP 3.78 TPSA 29.5	✓ Ro5	✓ Clean	`CN1[C@H]2CC[C@H]1CC(OC(=O)c1cc(Cl)cc(Cl)c1)C2`
ZINC100373652	1.000	314.2 Da LogP 3.78 TPSA 29.5	✓ Ro5	✓ Clean	`CN1[C@H]2CC[C@@H]1C[C@H](OC(=O)c1cc(Cl)cc(Cl)c1…`
ZINC101164087	1.000	314.2 Da LogP 3.78 TPSA 29.5	✓ Ro5	✓ Clean	`CN1[C@H]2CC[C@@H]1C[C@@H](OC(=O)c1cc(Cl)cc(Cl)c…`
ZINC1057055	1.000	353.8 Da LogP 3.38 TPSA 78.5	✓ Ro5	✓ Clean	`CN(c1cccc(NC(=O)Nc2ccc(Cl)cc2)c1)S(C)(=O)=O`
ZINC1118290	1.000	411.4 Da LogP 4.08 TPSA 108.9	✓ Ro5	✓ Clean	`CCOC(=O)CCc1c(C)c2ccc(OCc3ccc([N+](=O)[O-])cc3)…`
ZINC13125529	1.000	244.3 Da LogP 2.95 TPSA 55.2	✓ Ro5	✓ Clean	`CCCOc1cc(C)nc(-c2ccccc2O)n1`
ZINC13153438	1.000	313.4 Da LogP 1.49 TPSA 72.4	✓ Ro5	✓ Clean	`C[C@H]1CN(S(=O)(=O)c2cccc3nsnc23)C[C@@H](C)O1`
ZINC1403678	1.000	260.1 Da LogP 3.25 TPSA 22.8	✓ Ro5	✓ Clean	`Cn1ncn(-c2ccc(Cl)c(Cl)c2)c1=S`
ZINC1530940	1.000	289.4 Da LogP 3.92 TPSA 29.5	✓ Ro5	✓ Clean	`CCCCOc1ccc(C(=O)CCN2CCCCC2)cc1`
ZINC1533832	1.000	298.1 Da LogP 0.80 TPSA 144.5	✓ Ro5	✓ Clean	`CC(Oc1ccc(O)cc1)(P(=O)(O)O)P(=O)(O)O`
ZINC162768	1.000	208.3 Da LogP 1.43 TPSA 49.4	✓ Ro5	✓ Clean	`C=CCN1C(=O)NC2(CCCCC2)C1=O`
ZINC194891	1.000	299.3 Da LogP 2.37 TPSA 81.7	✓ Ro5	✓ Clean	`CCOC(=O)c1sc(NC(C)=O)c(C(=O)OCC)c1C`
ZINC19774718	1.000	402.5 Da LogP 3.69 TPSA 43.8	✓ Ro5	✓ Clean	`O=C(c1ccc(C#CC2(O)CCCCC2)cc1)N1CCN(Cc2ccccc2)CC1`
ZINC19796082	1.000	298.4 Da LogP 2.20 TPSA 50.3	✓ Ro5	✓ Clean	`Cc1cc(-c2ccccc2)nnc1NCCN1CCOCC1`
ZINC20058159	1.000	388.5 Da LogP 1.09 TPSA 95.7	✓ Ro5	✓ Clean	`NS(=O)(=O)c1ccc(NC(=O)CN2CCN(Cc3ccccc3)CC2)cc1`
ZINC20149677	1.000	379.1 Da LogP 1.88 TPSA 54.5	✓ Ro5	✓ Clean	`O=C(CN1CCOCC1)Nc1ncc(Br)cc1Br`
ZINC245238316	1.000	360.5 Da LogP 3.12 TPSA 68.3	✓ Ro5	✓ Clean	`CCCCS(=O)(=O)/C=C/[C@H]1[C@H]2C=C[C@@H](C2)[C@H…`
ZINC245238317	1.000	360.5 Da LogP 3.12 TPSA 68.3	✓ Ro5	✓ Clean	`CCCCS(=O)(=O)/C=C/[C@@H]1[C@H]2C=C[C@@H](C2)[C@…`
ZINC245377354	1.000	360.5 Da LogP 3.12 TPSA 68.3	✓ Ro5	✓ Clean	`CCCCS(=O)(=O)/C=C\[C@H]1[C@H]2C=C[C@@H](C2)[C@H…`
ZINC245377355	1.000	360.5 Da LogP 3.12 TPSA 68.3	✓ Ro5	✓ Clean	`CCCCS(=O)(=O)/C=C\[C@@H]1[C@H]2C=C[C@@H](C2)[C@…`
ZINC247814	1.000	296.4 Da LogP 3.39 TPSA 36.9	✓ Ro5	✓ Clean	`C1CCC2(CC1)OCC1(CO2)COC2(CCCCC2)OC1`
ZINC2488915	1.000	370.4 Da LogP 3.01 TPSA 61.3	✓ Ro5	✓ Clean	`Cc1cccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3cnc4ccccc4n2…`
ZINC2498105	1.000	249.3 Da LogP 2.42 TPSA 81.2	✓ Ro5	✓ Clean	`Cc1cc(NC(=O)c2cc(CC(C)C)on2)no1`
ZINC2558856	1.000	278.3 Da LogP 1.90 TPSA 86.8	✓ Ro5	✓ Clean	`CC1(C)N(O)C(c2ccc(C(=O)O)cc2)=[N+]([O-])C1(C)C`
ZINC2658956	1.000	388.4 Da LogP 3.56 TPSA 76.6	✓ Ro5	✓ Clean	`CCc1nc2ccccc2c(C(=O)OCCN2C(=O)c3ccccc3C2=O)c1C`
ZINC309207	1.000	274.3 Da LogP 3.56 TPSA 43.1	✓ Ro5	✓ Clean	`Cc1ccc(-c2nc3ccccc3n3c(C)nnc23)cc1`
ZINC3159235	1.000	274.4 Da LogP 2.43 TPSA 76.7	✓ Ro5	✓ Clean	`CCCCNC(=O)OC[C@@H](CC)NC(=O)OC(C)C`
ZINC3159236	1.000	274.4 Da LogP 2.43 TPSA 76.7	✓ Ro5	✓ Clean	`CCCCNC(=O)OC[C@H](CC)NC(=O)OC(C)C`
ZINC3171606	1.000	360.5 Da LogP 3.12 TPSA 68.3	✓ Ro5	✓ Clean	`CCCCS(=O)(=O)/C=C/[C@@H]1[C@@H]2C=C[C@@H](C2)[C…`
ZINC3206551	1.000	327.5 Da LogP 4.82 TPSA 44.7	✓ Ro5	✓ Clean	`Cc1ccc(N(C(=O)NC2CCCCC2)C2=NCCCCC2)cc1`
ZINC3421082	1.000	281.4 Da LogP 2.19 TPSA 68.0	✓ Ro5	✓ Clean	`C=CCNC(=O)CSc1nnc(-c2cccs2)o1`
ZINC3874317	1.000	318.2 Da LogP 1.69 TPSA 151.6	1 viol.	Alert	`O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12`
ZINC4488774	1.000	341.4 Da LogP 3.04 TPSA 77.0	✓ Ro5	✓ Clean	`CCOc1cc([C@H]2CC(=O)Nc3cc4c(cc32)OCCO4)ccc1O`
ZINC469732	1.000	313.4 Da LogP 1.49 TPSA 72.4	✓ Ro5	✓ Clean	`C[C@@H]1CN(S(=O)(=O)c2cccc3nsnc23)C[C@@H](C)O1`
ZINC469733	1.000	313.4 Da LogP 1.49 TPSA 72.4	✓ Ro5	✓ Clean	`C[C@H]1CN(S(=O)(=O)c2cccc3nsnc23)C[C@H](C)O1`
ZINC5142857	1.000	376.4 Da LogP 3.07 TPSA 69.6	✓ Ro5	✓ Clean	`Cc1ccccc1C(=O)c1cccn1CC(=O)NCc1ccc2c(c1)OCO2`
ZINC53876	1.000	271.4 Da LogP 3.39 TPSA 47.0	✓ Ro5	✓ Clean	`CC1(C)CC(=O)c2cc3c(nc2C1)CC(C)(C)CC3=O`
ZINC5541572	1.000	365.5 Da LogP 3.87 TPSA 61.4	✓ Ro5	✓ Clean	`Cc1ccc(NC(=O)N2Cc3ccccc3C[C@@H]2C(=O)NC(C)(C)C)…`
ZINC5541574	1.000	365.5 Da LogP 3.87 TPSA 61.4	✓ Ro5	✓ Clean	`Cc1ccc(NC(=O)N2Cc3ccccc3C[C@H]2C(=O)NC(C)(C)C)c…`
ZINC5650743	1.000	222.3 Da LogP 0.07 TPSA 57.2	✓ Ro5	✓ Clean	`CCOCCOCCOCCOCCO`
ZINC6403917	1.000	354.4 Da LogP 0.11 TPSA 84.8	✓ Ro5	✓ Clean	`CCOCCOCCOCCOCCOCCOCCOCCO`
ZINC658193	1.000	353.4 Da LogP 4.19 TPSA 47.5	✓ Ro5	✓ Clean	`c1ccc2c(c1)OC[C@@H](c1csc3ncnc(N4CCCCC4)c13)O2`
ZINC658195	1.000	353.4 Da LogP 4.19 TPSA 47.5	✓ Ro5	✓ Clean	`c1ccc2c(c1)OC[C@H](c1csc3ncnc(N4CCCCC4)c13)O2`
ZINC688746	1.000	428.6 Da LogP 4.29 TPSA 61.2	✓ Ro5	Alert	`CCOC(=O)CSc1nc2sc3c(c2c(=O)n1Cc1ccccc1)C[C@@H](…`
ZINC858837	1.000	365.5 Da LogP 4.12 TPSA 59.2	✓ Ro5	✓ Clean	`Cc1ccccc1-c1nnc(SCC(=O)N2CCCc3ccccc32)o1`

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.