Protein profile

VK055_0706

alpha/beta hydrolase fold family protein

Genome: KpATCC43816

Gene: AIK79329.1 Structure source: AlphaFold + ColabFold UniProt A0A060VHX3

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Amino acids 217

Annotations 3

Features 13

PDB binders 7

Druggability 0.912

Overview

Basic information about this protein and its source genome.

Accession: VK055_0706
Assembly: Klebsiella pneumoniae subsp. pneumoniae strain ATCC 43816 KPPR1, complete genome
Gene: AIK79329.1
Status: annotated
Amino acids: 217
Structure source: AlphaFold + ColabFold

3.7.1.8

GO:0016787 Catalysis of the hydrolysis of various bonds, e.g. C-O, C-N, C-C, phosphoric anhydride bonds, etc. GO:0016740 Catalysis of the transfer of a group, e.g. a methyl group, glycosyl group, acyl group, phosphorus-containing, or other groups, from one compound (generally regarded as the donor) to another compound (generally regarded as the acceptor). Transferase is the systematic name for any enzyme of EC class 2.

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: Cytoplasmic
ColabFold pLDDT: 95.35

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 0.912

Structure A0A060VHX3

Pocket Pocket 1

P2Rank 0.81

Structure A0A060VHX3

Pocket Pocket 1

ColabFold model

FPocket 0.861 · Pocket 10

P2Rank 0.959 · Pocket 1

Core conservation Accessory gene

Roary accessory

CoreCruncher accessory

Gut microbiome 3 / 4744 genomes with a hit

Normalized 0.001

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)

3.7.1.8

Gene Ontology (GO)

GO:0016787 Catalysis of the hydrolysis of various bonds, e.g. C-O, C-N, C-C, phosphoric anhydride bonds, etc.
GO:0016740 Catalysis of the transfer of a group, e.g. a methyl group, glycosyl group, acyl group, phosphorus-containing, or other groups, from one compound (generally regarded as the donor) to another compound (generally regarded as the acceptor). Transferase is the systematic name for any enzyme of EC class 2.

Sequence Features

Domain/signature hits from InterPro and related databases.

13 records

Show feature table

Start	End	DB	Term	Name
28	214	SUPERFAMILY	SSF53474	alpha/beta-Hydrolases
28	214	InterPro	IPR029058	Alpha/Beta hydrolase fold
33	214	PANTHER	PTHR43798	MONOACYLGLYCEROL LIPASE
19	216	Gene3D	G3DSA:3.40.50.1820	alpha/beta hydrolase
19	216	InterPro	IPR029058	Alpha/Beta hydrolase fold
40	202	Pfam	PF00561	alpha/beta hydrolase fold
40	202	InterPro	IPR000073	Alpha/beta hydrolase fold-1
160	174	PRINTS	PR00111	Alpha/beta hydrolase fold signature
160	174	InterPro	IPR000073	Alpha/beta hydrolase fold-1
62	75	PRINTS	PR00111	Alpha/beta hydrolase fold signature
62	75	InterPro	IPR000073	Alpha/beta hydrolase fold-1
48	61	PRINTS	PR00111	Alpha/beta hydrolase fold signature
48	61	InterPro	IPR000073	Alpha/beta hydrolase fold-1

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_A0A060VHX3	AlphaFold	—	—	full sequence	—	Viewing
ColabFold VK055_0706	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				0.912

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	Sticks	Spheres	Surfaces	Score	Probability	Labels	Zoom	Positions
1				15.04	0.743

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
10				0.861

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	Sticks	Spheres	Surfaces	Score	Probability	Labels	Zoom	Positions
1				33.26	0.946

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.

157 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
6OR	5JZ9	P9WNH5	243.1 Da LogP 1.95 TPSA 74.6	✓ Ro5	✓ Clean	`c1c(cc(c(c1Cl)O)Cl)S(=O)(=O)O`
6OT	5JZB	P9WNH5	226.1 Da LogP 1.64 TPSA 60.2	✓ Ro5	✓ Clean	`c1c(cc(cc1Cl)Cl)S(=O)(=O)N`
FGZ	5JZS	P9WNH5	207.0 Da LogP 2.40 TPSA 57.5	✓ Ro5	✓ Clean	`c1c(cc(c(c1Cl)O)Cl)C(=O)O`
HPK	2WUG	P9WNH5	217.2 Da LogP 0.13 TPSA 74.3	✓ Ro5	✓ Clean	`c1ccc(cc1)C(=O)C\C=C\C(=O)C(=O)[O-]`
KEK	2WUE	P9WNH5	293.7 Da LogP 1.35 TPSA 74.3	✓ Ro5	✓ Clean	`C[C@H](\C=C\C(=O)C(=O)[O-])C(=O)CCc1ccccc1Cl`
KEM	2WUF	P9WNH5	349.4 Da LogP 0.60 TPSA 111.6	✓ Ro5	✓ Clean	`C[C@H](\C=C\C(=O)C(=O)[O-])C(=O)CC[C@@H]1[C@H]2…`
MLT	4UHE	A0A0M3KKY6	134.1 Da LogP -1.09 TPSA 94.8	✓ Ro5	✓ Clean	`C([C@H](C(=O)O)O)C(=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
CHEMBL3263577	Q8R2Y0	9.70	438.5 Da LogP 5.30 TPSA 71.2	1 viol.	✓ Clean	`O=C(N1CCCCC1c1ccccc1)n1cc(-c2ccc(-c3cccc(CO)c3)…`
CHEMBL3263579	Q8R2Y0	9.70	519.6 Da LogP 6.43 TPSA 71.3	2 viol.	✓ Clean	`O=C(c1cccc(-c2ccc(-c3cn(C(=O)N4CCCCC4c4ccccc4)n…`
CHEMBL3263582	Q8R2Y0	9.70	466.5 Da LogP 5.38 TPSA 88.3	1 viol.	✓ Clean	`O=C(O)c1cccc(-c2ccc(-c3cn(C(=O)N4CCCCC4Cc4ccccc…`
CHEMBL5274434	Q9BV23	8.70	517.5 Da LogP 5.11 TPSA 89.8	2 viol.	✓ Clean	`CC(C)(C)OC(=O)N1CCN(C(=O)n2cc(-c3ccc(OC(F)(F)F)…`
CHEMBL3895863	Q9BV23	8.60	542.6 Da LogP 4.53 TPSA 80.5	1 viol.	✓ Clean	`C#CCO[C@@H]1CC[C@H](Cc2ccccc2)N(C(=O)n2ncc(C(O)…`
CHEMBL3906477	Q9BV23	8.60	422.5 Da LogP 5.68 TPSA 51.0	1 viol.	✓ Clean	`O=C(N1CCCC[C@@H]1Cc1ccccc1)n1cc(-c2ccc(-c3ccccc…`
CHEMBL4279328	Q9BV23	8.60	420.5 Da LogP 5.45 TPSA 51.0	1 viol.	✓ Clean	`O=C(N1CCC=C[C@@H]1Cc1ccccc1)n1cc(-c2ccc(-c3cccc…`
CHEMBL4279884	Q9BV23	8.50	452.6 Da LogP 5.65 TPSA 60.2	1 viol.	✓ Clean	`O=C(N1CCCC[C@@H]1COCc1ccccc1)n1cc(-c2ccc(-c3ccc…`
CHEMBL4287766	Q9BV23	8.50	436.5 Da LogP 4.42 TPSA 71.2	✓ Ro5	✓ Clean	`O=C(N1C[C@H](O)C=C[C@@H]1Cc1ccccc1)n1cc(-c2ccc(…`
CHEMBL4581240	Q9BV23	8.44	531.5 Da LogP 4.98 TPSA 89.8	1 viol.	✓ Clean	`CC(C)(C)OC(=O)N1CCN(C(=O)n2cc(-c3ccc(OC(F)(F)F)…`
CHEMBL4289572	Q9BV23	8.30	466.5 Da LogP 4.40 TPSA 80.5	✓ Ro5	✓ Clean	`O=C(N1C[C@H](O)C=C[C@@H]1COCc1ccccc1)n1cc(-c2cc…`
CHEMBL4284689	Q9BV23	8.20	466.5 Da LogP 5.55 TPSA 69.5	1 viol.	✓ Clean	`O=C(N1CCC=C[C@@H]1COCc1ccccc1)n1cc(-c2ccc(Oc3cc…`
CHEMBL3318603	Q8R2Y0	8.00	320.4 Da LogP 2.82 TPSA 41.4	✓ Ro5	✓ Clean	`O=C(N1CCN(Cc2ccc3ccccc3c2)CC1)n1cccn1`
CHEMBL3318604	Q8R2Y0	8.00	334.4 Da LogP 3.13 TPSA 41.4	✓ Ro5	✓ Clean	`Cc1cnn(C(=O)N2CCN(Cc3ccc4ccccc4c3)CC2)c1`
CHEMBL3318612	Q8R2Y0	8.00	390.5 Da LogP 3.56 TPSA 50.6	✓ Ro5	✓ Clean	`Cc1cnn(C(=O)N2CCN(Cc3ccc(OCc4ccccc4)cc3)CC2)c1`
CHEMBL4277989	Q9BV23	8.00	466.5 Da LogP 4.40 TPSA 80.5	✓ Ro5	✓ Clean	`O=C(N1C[C@@H](O)C=C[C@@H]1COCc1ccccc1)n1cc(-c2c…`
CHEMBL4281842	Q9BV23	7.90	450.5 Da LogP 5.43 TPSA 60.2	1 viol.	✓ Clean	`O=C(N1CCC=C[C@@H]1COCc1ccccc1)n1cc(-c2ccc(-c3cc…`
CHEMBL4294845	Q9BV23	7.80	453.3 Da LogP 4.52 TPSA 60.2	✓ Ro5	✓ Clean	`O=C(N1CCC=C[C@@H]1COCc1ccccc1)n1cc(-c2ccc(Br)cc…`
CHEMBL3964338	Q9BV23	7.70	452.6 Da LogP 4.63 TPSA 71.2	✓ Ro5	✓ Clean	`O=C(N1CCCCC1Cc1ccccc1)n1ncc(C(O)(c2ccccc2)c2ccc…`
CHEMBL3970032	Q9BV23	7.60	488.5 Da LogP 4.91 TPSA 71.2	✓ Ro5	✓ Clean	`O=C(N1CCCCC1Cc1ccccc1)n1ncc(C(O)(c2ccc(F)cc2)c2…`
CHEMBL4291201	Q9BV23	7.60	420.5 Da LogP 5.45 TPSA 51.0	1 viol.	✓ Clean	`O=C(N1CCC=C[C@H]1Cc1ccccc1)n1cc(-c2ccc(-c3ccccc…`
CHEMBL4281906	Q9BV23	7.50	419.4 Da LogP 3.67 TPSA 103.4	✓ Ro5	✓ Clean	`O=C(N1CCC=C[C@@H]1COCc1ccccc1)n1cc(-c2ccc([N+](…`
CHEMBL2144065	Q9BV23	7.40	422.5 Da LogP 5.68 TPSA 51.0	1 viol.	✓ Clean	`O=C(N1CCCCC1Cc1ccccc1)n1cc(-c2ccc(-c3ccccc3)cc2…`
CHEMBL3897587	Q9BV23	7.40	558.6 Da LogP 5.31 TPSA 80.5	2 viol.	✓ Clean	`O=C(N1C[C@H](OCC2CC2)CC[C@@H]1Cc1ccccc1)n1ncc(C…`
CHEMBL3931744	Q9BV23	7.40	502.5 Da LogP 3.65 TPSA 91.5	1 viol.	✓ Clean	`O=C(N1C[C@H](O)C=C[C@@H]1Cc1ccccc1)n1ncc(C(O)(c…`
CHEMBL3974512	Q9BV23	7.40	452.6 Da LogP 4.63 TPSA 71.2	✓ Ro5	✓ Clean	`O=C(N1CCCCC1Cc1ccccc1)n1cc(C(O)(c2ccccc2)c2cccc…`
CHEMBL3613671	Q9BV23	7.36	354.5 Da LogP 2.92 TPSA 67.8	✓ Ro5	✓ Clean	`CN(C(=O)Oc1nsnc1N1CCOCC1)C1CCCCCCC1`
CHEMBL5284566	Q9BV23	7.36	340.4 Da LogP 2.53 TPSA 67.8	✓ Ro5	✓ Clean	`CN(C(=O)Oc1nsnc1N1CCOCC1)C1CCCCCC1`
CHEMBL3913807	Q9BV23	7.30	518.6 Da LogP 4.53 TPSA 80.5	1 viol.	✓ Clean	`CO[C@@H]1CC[C@H](Cc2ccccc2)N(C(=O)n2ncc(C(O)(c3…`
CHEMBL606201	Q8R2Y0	7.30	433.5 Da LogP 4.70 TPSA 85.1	✓ Ro5	✓ Clean	`O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCN(Cc2cccc(Oc3cc…`
CHEMBL5740302	Q9BV23	7.26	343.2 Da LogP 3.64 TPSA 38.8	✓ Ro5	✓ Clean	`COc1cccc2c1CN(C(=O)OC(C(F)(F)F)C(F)(F)F)C2`
CHEMBL5743322	Q9BV23	7.26	415.3 Da LogP 4.69 TPSA 38.8	✓ Ro5	✓ Clean	`O=C(OC(C(F)(F)F)C(F)(F)F)N1CCC2(CC(Oc3cccc(F)c3…`
CHEMBL5753028	Q9BV23	7.26	385.4 Da LogP 1.53 TPSA 79.4	✓ Ro5	Alert	`CC1(C)C2C(=O)N(OC(=O)N3Cc4ccc(N5CCOCC5)cc4C3)C(…`
CHEMBL5756639	Q9BV23	7.26	438.4 Da LogP 3.24 TPSA 76.2	✓ Ro5	✓ Clean	`CC1(C)C2C(=O)N(OC(=O)N3CC4(CC(Oc5cccc(C(F)(F)F)…`
CHEMBL5758154	Q9BV23	7.26	446.4 Da LogP 2.87 TPSA 66.9	✓ Ro5	Alert	`O=C(OC(C(F)(F)F)C(F)(F)F)N1Cc2ccc(N3CCS(=O)(=O)…`
CHEMBL5768449	Q9BV23	7.26	402.3 Da LogP 3.69 TPSA 51.7	✓ Ro5	✓ Clean	`O=C(OC(C(F)(F)F)C(F)(F)F)N1CC2(CC(Oc3cncc(F)c3)…`
CHEMBL5772306	Q9BV23	7.26	413.3 Da LogP 4.17 TPSA 48.0	✓ Ro5	✓ Clean	`COc1cccc(OC2CC3(C2)CN(C(=O)OC(C(F)(F)F)C(F)(F)F…`
CHEMBL5782109	Q9BV23	7.26	406.1 Da LogP 4.44 TPSA 29.5	✓ Ro5	✓ Clean	`O=C(OC(C(F)(F)F)C(F)(F)F)N1CCc2c(Br)cccc2C1`
CHEMBL5788039	Q9BV23	7.26	382.3 Da LogP 4.23 TPSA 32.8	✓ Ro5	Alert	`O=C(OC(C(F)(F)F)C(F)(F)F)N1Cc2ccc(N3CCCC3)cc2C1`
CHEMBL5821624	Q9BV23	7.26	398.3 Da LogP 3.47 TPSA 42.0	✓ Ro5	Alert	`O=C(OC(C(F)(F)F)C(F)(F)F)N1Cc2ccc(N3CCOCC3)cc2C1`
CHEMBL5825092	Q9BV23	7.26	400.3 Da LogP 3.57 TPSA 42.0	✓ Ro5	✓ Clean	`CN(C)CCOc1ccc2c(c1)CN(C(=O)OC(C(F)(F)F)C(F)(F)F…`
CHEMBL5832448	Q9BV23	7.26	406.1 Da LogP 4.44 TPSA 29.5	✓ Ro5	✓ Clean	`O=C(OC(C(F)(F)F)C(F)(F)F)N1CCc2cc(Br)ccc2C1`
CHEMBL5851382	Q9BV23	7.26	467.3 Da LogP 5.06 TPSA 48.0	1 viol.	✓ Clean	`O=C(OC(C(F)(F)F)C(F)(F)F)N1CC2(CC(Oc3cccc(OC(F)…`
CHEMBL5855121	Q9BV23	7.26	415.3 Da LogP 4.69 TPSA 38.8	✓ Ro5	✓ Clean	`O=C(OC(C(F)(F)F)C(F)(F)F)N1CC2(CCC(Oc3cccc(F)c3…`
CHEMBL5859637	Q9BV23	7.26	437.3 Da LogP 5.45 TPSA 38.8	1 viol.	✓ Clean	`COc1ccc(-c2ccc3c(c2)CN(C(=O)OC(C(F)(F)F)C(F)(F)…`
CHEMBL5860073	Q9BV23	7.26	393.2 Da LogP 2.50 TPSA 66.9	✓ Ro5	✓ Clean	`CC1(C)C2C(=O)N(OC(=O)N3CCc4c(Br)cccc4C3)C(=O)C21`
CHEMBL5864851	Q9BV23	7.26	440.4 Da LogP 4.50 TPSA 42.0	✓ Ro5	✓ Clean	`O=C(OC(C(F)(F)F)C(F)(F)F)N1Cc2ccc(OCCN3CCCCC3)c…`
CHEMBL5874842	Q9BV23	7.26	403.4 Da LogP 2.15 TPSA 89.0	✓ Ro5	✓ Clean	`CC1(C)C2C(=O)N(OC(=O)N3CC4(CCC(Oc5cncc(F)c5)C4)…`
CHEMBL5893433	Q9BV23	7.26	389.3 Da LogP 4.37 TPSA 38.8	✓ Ro5	✓ Clean	`O=C(OC(C(F)(F)F)C(F)(F)F)N1Cc2ccc(OCCCF)cc2C1`
CHEMBL5901346	Q9BV23	7.26	368.1 Da LogP 2.87 TPSA 49.8	✓ Ro5	✓ Clean	`O=C(O[C@H](CO)C(F)(F)F)N1CCc2c(Br)cccc2C1`
CHEMBL5913237	Q9BV23	7.26	373.2 Da LogP 3.65 TPSA 48.0	✓ Ro5	✓ Clean	`COc1cc2c(cc1OC)CN(C(=O)OC(C(F)(F)F)C(F)(F)F)C2`
CHEMBL5937515	Q9BV23	7.26	389.3 Da LogP 5.30 TPSA 29.5	1 viol.	✓ Clean	`O=C(OC(C(F)(F)F)C(F)(F)F)N1Cc2ccc(-c3ccccc3)cc2…`
CHEMBL5945082	Q9BV23	7.26	475.4 Da LogP 5.95 TPSA 48.0	1 viol.	✓ Clean	`O=C(OC(C(F)(F)F)C(F)(F)F)N1CC2(CC(Oc3cccc(Oc4cc…`
CHEMBL5949603	Q9BV23	7.26	357.2 Da LogP 3.68 TPSA 38.8	✓ Ro5	✓ Clean	`COc1cccc2c1CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)C2`
CHEMBL5950082	Q9BV23	7.26	456.3 Da LogP 2.87 TPSA 68.3	✓ Ro5	✓ Clean	`O=C(COc1ccc2c(c1)CN(C(=O)OC(C(F)(F)F)C(F)(F)F)C…`
CHEMBL5962041	Q9BV23	7.26	416.3 Da LogP 4.08 TPSA 51.7	✓ Ro5	✓ Clean	`O=C(OC(C(F)(F)F)C(F)(F)F)N1CC2(CCC(Oc3cncc(F)c3…`
CHEMBL5962440	Q9BV23	7.26	406.1 Da LogP 4.44 TPSA 29.5	✓ Ro5	✓ Clean	`O=C(OC(C(F)(F)F)C(F)(F)F)N1CCc2cccc(Br)c2C1`
CHEMBL5965548	Q9BV23	7.26	451.3 Da LogP 5.18 TPSA 38.8	1 viol.	✓ Clean	`O=C(OC(C(F)(F)F)C(F)(F)F)N1CC2(CC(Oc3cccc(C(F)(…`
CHEMBL5983321	Q9BV23	7.26	329.2 Da LogP 3.34 TPSA 49.8	✓ Ro5	✓ Clean	`O=C(OC(C(F)(F)F)C(F)(F)F)N1Cc2ccc(O)cc2C1`
CHEMBL5985697	Q9BV23	7.26	392.1 Da LogP 4.39 TPSA 29.5	✓ Ro5	✓ Clean	`O=C(OC(C(F)(F)F)C(F)(F)F)N1Cc2ccc(Br)cc2C1`
CHEMBL5996161	Q9BV23	7.26	403.3 Da LogP 4.41 TPSA 38.8	✓ Ro5	✓ Clean	`O=C(OC(C(F)(F)F)C(F)(F)F)N1CCc2c(cccc2OCCCF)C1`
CHEMBL5998219	Q9BV23	7.26	383.3 Da LogP 4.42 TPSA 38.8	✓ Ro5	✓ Clean	`O=C(OC(C(F)(F)F)C(F)(F)F)N1Cc2ccc(OCC3CC3)cc2C1`
CHEMBL6009697	Q9BV23	7.26	393.2 Da LogP 4.28 TPSA 38.8	✓ Ro5	✓ Clean	`O=C(OC(C(F)(F)F)C(F)(F)F)N1Cc2ccc(OCC(F)F)cc2C1`
CHEMBL6015117	Q9BV23	7.26	357.2 Da LogP 3.68 TPSA 38.8	✓ Ro5	✓ Clean	`COc1ccc2c(c1)CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)C2`
CHEMBL6022031	Q9BV23	7.26	523.4 Da LogP 6.56 TPSA 38.8	2 viol.	✓ Clean	`O=C(OC(C(F)(F)F)C(F)(F)F)N1CCC2(CC(OC(c3ccc(F)c…`
CHEMBL6029886	Q9BV23	7.26	441.4 Da LogP 3.38 TPSA 54.0	✓ Ro5	✓ Clean	`O=C(OC(C(F)(F)F)C(F)(F)F)N1Cc2ccc(NCCN3CCOCC3)c…`
CHEMBL6035930	Q9BV23	7.26	327.2 Da LogP 3.67 TPSA 29.5	✓ Ro5	✓ Clean	`O=C(OC(C(F)(F)F)C(F)(F)F)N1CCc2ccccc2C1`
CHEMBL6040703	Q9BV23	7.26	401.3 Da LogP 4.30 TPSA 38.8	✓ Ro5	✓ Clean	`O=C(OC(C(F)(F)F)C(F)(F)F)N1CC2(CC(Oc3cccc(F)c3)…`
CHEMBL6052770	Q9BV23	7.26	426.4 Da LogP 4.11 TPSA 42.0	✓ Ro5	✓ Clean	`O=C(OC(C(F)(F)F)C(F)(F)F)N1Cc2ccc(OCCN3CCCC3)cc…`
CHEMBL3318590	Q8R2Y0	7.22	204.2 Da LogP 1.21 TPSA 61.9	✓ Ro5	✓ Clean	`N#Cc1cnn(C(=O)N2CCCCC2)c1`
CHEMBL600429	Q8R2Y0	7.22	434.5 Da LogP 4.10 TPSA 98.0	✓ Ro5	✓ Clean	`O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCN(Cc2cccc(Oc3cc…`
CHEMBL4068554	Q9BV23	7.16	437.5 Da LogP 5.15 TPSA 85.5	1 viol.	✓ Clean	`CN(Cc1cccc(-c2ccncc2)c1)C(=O)Oc1ccc(-c2ccc(C(N)…`
CHEMBL3613162	Q9BV23	7.14	283.3 Da LogP 2.26 TPSA 83.3	✓ Ro5	✓ Clean	`Nc1cccc(Cn2nc(Oc3ccccc3)oc2=O)c1`
CHEMBL4462665	Q8R2Y0	7.07	415.5 Da LogP 3.51 TPSA 74.4	✓ Ro5	✓ Clean	`N#Cc1cnn(C(=O)N2CCCN(Cc3ccc(OCc4ccccc4)cc3)CC2)…`
CHEMBL4469632	Q9BV23	7.04	554.5 Da LogP 4.80 TPSA 68.4	1 viol.	✓ Clean	`Cn1ncc2cc(C(c3ccc4c(cnn4C)c3)N3CCN(C(=O)OC(C(F)…`
CHEMBL4289712	Q9BV23	7.00	450.5 Da LogP 5.43 TPSA 60.2	1 viol.	✓ Clean	`O=C(N1CCC=C[C@H]1COCc1ccccc1)n1cc(-c2ccc(-c3ccc…`
CHEMBL4436074	Q9BV23	7.00	517.5 Da LogP 3.44 TPSA 70.2	1 viol.	✓ Clean	`CS(=O)(=O)c1ccc(CN2CCN(C(=O)OC(C(F)(F)F)C(F)(F)…`
CHEMBL3922787	Q9BV23	6.90	518.6 Da LogP 4.53 TPSA 80.5	1 viol.	✓ Clean	`CO[C@H]1CC[C@H](Cc2ccccc2)N(C(=O)n2ncc(C(O)(c3c…`
CHEMBL3613161	Q9BV23	6.89	313.3 Da LogP 2.59 TPSA 100.4	✓ Ro5	✓ Clean	`O=c1oc(Oc2ccccc2)nn1Cc1cccc([N+](=O)[O-])c1`
CHEMBL3979183	Q9BV23	6.89	450.4 Da LogP 3.83 TPSA 50.6	✓ Ro5	✓ Clean	`Cn1cc(CN2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)c(-c…`
CHEMBL591688	Q8R2Y0	6.89	436.3 Da LogP 3.38 TPSA 96.1	✓ Ro5	Alert	`O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCN(Cc2cc(Br)ccc2…`
CHEMBL597515	Q8R2Y0	6.82	391.4 Da LogP 4.06 TPSA 75.9	✓ Ro5	✓ Clean	`O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCN(Cc2ccc3ccccc3…`
CHEMBL3897762	Q9BV23	6.80	468.6 Da LogP 4.46 TPSA 80.5	✓ Ro5	✓ Clean	`O=C(N1CCCCC1COc1ccccc1)n1ncc(C(O)(c2ccccc2)c2cc…`
CHEMBL3912754	Q9BV23	6.80	504.5 Da LogP 3.88 TPSA 91.5	1 viol.	✓ Clean	`O=C(N1C[C@H](O)CC[C@@H]1Cc1ccccc1)n1ncc(C(O)(c2…`
CHEMBL3941507	Q9BV23	6.80	518.6 Da LogP 4.91 TPSA 80.5	1 viol.	✓ Clean	`COc1cccc(CC2CCCCN2C(=O)n2ncc(C(O)(c3ccc(F)cc3)c…`
CHEMBL4288486	Q9BV23	6.80	374.4 Da LogP 3.76 TPSA 60.2	✓ Ro5	✓ Clean	`O=C(N1CCC=C[C@@H]1COCc1ccccc1)n1cc(-c2ccccc2)nn1`
CHEMBL3894067	Q9BV23	6.77	484.8 Da LogP 4.49 TPSA 50.6	✓ Ro5	✓ Clean	`Cn1cc(CN2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)c(-c…`
CHEMBL599731	Q8R2Y0	6.75	501.4 Da LogP 6.05 TPSA 92.9	2 viol.	✓ Clean	`O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCC(C(O)(c2ccc(Cl…`
CHEMBL604948	Q8R2Y0	6.75	491.4 Da LogP 5.07 TPSA 98.3	1 viol.	✓ Clean	`O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCN(Cc2ccc(-c3ccc…`
CHEMBL3910417	Q9BV23	6.74	448.4 Da LogP 3.81 TPSA 58.6	✓ Ro5	✓ Clean	`O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(C(c2cccnc2)c2ccc…`
CHEMBL4584757	Q9BV23	6.72	404.7 Da LogP 4.09 TPSA 32.8	✓ Ro5	✓ Clean	`O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2ccc(Cl)cc2)CC1`
CHEMBL3916842	Q9BV23	6.70	504.5 Da LogP 4.74 TPSA 80.5	1 viol.	✓ Clean	`O=C(N1CCCCC1COc1ccccc1)n1ncc(C(O)(c2ccc(F)cc2)c…`
CHEMBL3921538	Q9BV23	6.70	522.5 Da LogP 4.88 TPSA 80.5	1 viol.	✓ Clean	`O=C(N1CCCCC1COc1ccc(F)cc1)n1ncc(C(O)(c2ccc(F)cc…`
CHEMBL3983619	Q9BV23	6.70	504.5 Da LogP 3.88 TPSA 91.5	1 viol.	✓ Clean	`O=C(N1C[C@@H](O)CC[C@@H]1Cc1ccccc1)n1ncc(C(O)(c…`
CHEMBL3318611	Q8R2Y0	6.66	376.5 Da LogP 3.25 TPSA 50.6	✓ Ro5	✓ Clean	`O=C(N1CCN(Cc2ccc(OCc3ccccc3)cc2)CC1)n1cccn1`
CHEMBL601243	Q8R2Y0	6.66	423.5 Da LogP 4.64 TPSA 75.9	✓ Ro5	✓ Clean	`O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCN(Cc2ccc(-c3ccc…`
CHEMBL601244	Q8R2Y0	6.66	407.4 Da LogP 4.17 TPSA 89.1	✓ Ro5	✓ Clean	`O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCN(Cc2ccc(-c3ccc…`
CHEMBL3903742	Q9BV23	6.60	518.6 Da LogP 4.91 TPSA 80.5	1 viol.	✓ Clean	`COc1ccc(CC2CCCCN2C(=O)n2ncc(C(O)(c3ccc(F)cc3)c3…`
CHEMBL3904310	Q9BV23	6.60	502.5 Da LogP 3.65 TPSA 91.5	1 viol.	✓ Clean	`O=C(N1C[C@@H](O)C=C[C@@H]1Cc1ccccc1)n1ncc(C(O)(…`
CHEMBL3945728	Q9BV23	6.60	507.4 Da LogP 5.05 TPSA 36.0	2 viol.	✓ Clean	`O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2ccc(C(F)(F)F)…`

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
ZINC156492	1.000	207.0 Da LogP 2.40 TPSA 57.5	✓ Ro5	✓ Clean	`O=C(O)c1cc(Cl)c(O)c(Cl)c1`
ZINC1737176	1.000	243.1 Da LogP 1.95 TPSA 74.6	✓ Ro5	✓ Clean	`O=S(=O)(O)c1cc(Cl)c(O)c(Cl)c1`
ZINC299817132	1.000	481.6 Da LogP 4.86 TPSA 93.1	✓ Ro5	✓ Clean	`CC1(C)CCc2cc(S(=O)(=O)N(CC(=O)O)Cc3ccc(Oc4ccccc…`
ZINC473127446	1.000	354.5 Da LogP 2.92 TPSA 67.8	✓ Ro5	✓ Clean	`CN(C(=O)Oc1nsnc1N1CCOCC1)C1CCCCCCC1`
ZINC5188392	1.000	394.5 Da LogP 4.64 TPSA 101.4	✓ Ro5	✓ Clean	`O=C(NCCCCCCNC(=O)ON=C1CCCCC1)ON=C1CCCCC1`
ZINC90873	1.000	226.1 Da LogP 1.64 TPSA 60.2	✓ Ro5	✓ Clean	`NS(=O)(=O)c1cc(Cl)cc(Cl)c1`
ZINC4583060	0.794	212.3 Da LogP 2.83 TPSA 50.7	✓ Ro5	✓ Clean	`CCCCNC(=O)ON=C1CCCCC1`
ZINC72138441	0.788	390.5 Da LogP 3.79 TPSA 71.2	✓ Ro5	✓ Clean	`CC[C@@H]1CCCCN1C(=O)n1ncc(C(O)(c2ccccc2)c2ccccc…`
ZINC72138442	0.788	390.5 Da LogP 3.79 TPSA 71.2	✓ Ro5	✓ Clean	`CC[C@H]1CCCCN1C(=O)n1ncc(C(O)(c2ccccc2)c2ccccc2…`
ZINC19823709	0.764	417.5 Da LogP 4.35 TPSA 75.9	✓ Ro5	✓ Clean	`O=C(c1ccc([N+](=O)[O-])cc1)N1CCN(Cc2cccc(Oc3ccc…`
ZINC2243582	0.760	223.6 Da LogP 0.87 TPSA 100.6	✓ Ro5	✓ Clean	`Nc1cc(S(=O)(=O)O)cc(Cl)c1O`
ZINC221841749	0.741	413.5 Da LogP 4.36 TPSA 36.0	✓ Ro5	✓ Clean	`CC(C)(C)OC(=O)N1CCN(Cc2ccc(C(F)(F)F)cc2N2CCCC2)…`
ZINC238672089	0.739	206.7 Da LogP 0.57 TPSA 86.2	✓ Ro5	✓ Clean	`Nc1cc(Cl)cc(S(N)(=O)=O)c1`
ZINC19782466	0.731	375.4 Da LogP 3.71 TPSA 66.7	✓ Ro5	✓ Clean	`O=C(c1ccc([N+](=O)[O-])cc1)N1CCN(Cc2ccc3ccccc3c…`
ZINC1848350701	0.727	456.9 Da LogP 2.74 TPSA 82.6	✓ Ro5	✓ Clean	`O=C1[C@H]2CN(Cc3ccc(Cl)cc3)CCN2C(=O)N1OC(=O)N1C…`
ZINC1848350702	0.727	456.9 Da LogP 2.74 TPSA 82.6	✓ Ro5	✓ Clean	`O=C1[C@@H]2CN(Cc3ccc(Cl)cc3)CCN2C(=O)N1OC(=O)N1…`
ZINC72260269	0.720	251.5 Da LogP 2.51 TPSA 57.5	✓ Ro5	✓ Clean	`O=C(O)c1cc(Cl)c(O)c(Br)c1`
ZINC229783808	0.708	209.6 Da LogP 1.13 TPSA 60.2	✓ Ro5	✓ Clean	`NS(=O)(=O)c1cc(F)cc(Cl)c1`
ZINC238502972	0.708	205.7 Da LogP 1.30 TPSA 60.2	✓ Ro5	✓ Clean	`Cc1cc(Cl)cc(S(N)(=O)=O)c1`
ZINC238618078	0.708	270.5 Da LogP 1.75 TPSA 60.2	✓ Ro5	✓ Clean	`NS(=O)(=O)c1cc(Cl)cc(Br)c1`
ZINC95724159	0.708	207.6 Da LogP 0.69 TPSA 80.4	✓ Ro5	✓ Clean	`NS(=O)(=O)c1cc(O)cc(Cl)c1`
ZINC1100714	0.696	388.1 Da LogP 4.54 TPSA 74.6	✓ Ro5	✓ Clean	`O=S(=O)(c1cc(Cl)c(O)c(Cl)c1)c1cc(Cl)c(O)c(Cl)c1`
ZINC1218024	0.692	406.3 Da LogP 3.38 TPSA 69.9	✓ Ro5	Alert	`O=[N+]([O-])c1ccc(CN2CCN(Cc3cc(Br)ccc3O)CC2)cc1`
ZINC114561906	0.689	308.1 Da LogP 2.90 TPSA 20.3	✓ Ro5	✓ Clean	`O=C(N1CCc2c(Br)cccc2C1)C(F)(F)F`
ZINC2041383	0.682	225.5 Da LogP 3.35 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(O)c1cc(Cl)c(Cl)c(Cl)c1`
ZINC653720296	0.681	463.5 Da LogP 2.95 TPSA 89.8	✓ Ro5	✓ Clean	`O=C1[C@@H](c2ccc(F)cc2)[C@H](c2ccc3c(c2)OCO3)N1…`
ZINC653730349	0.681	463.5 Da LogP 2.95 TPSA 89.8	✓ Ro5	✓ Clean	`O=C1[C@H](c2ccc(F)cc2)[C@@H](c2ccc3c(c2)OCO3)N1…`
ZINC19789907	0.679	405.5 Da LogP 3.47 TPSA 75.9	✓ Ro5	✓ Clean	`O=C(COc1ccc2ccccc2c1)N1CCN(Cc2ccc([N+](=O)[O-])…`
ZINC2384425014	0.673	331.4 Da LogP 3.48 TPSA 59.2	✓ Ro5	✓ Clean	`CN(Cc1ccncc1)Cc1cccc(-c2ccc(C(N)=O)cc2)c1`
ZINC71773889	0.667	206.1 Da LogP -1.77 TPSA 132.1	✓ Ro5	✓ Clean	`O=C(C[C@H](O)C(=O)O)C[C@H](O)C(=O)O`
ZINC71773890	0.667	206.1 Da LogP -1.77 TPSA 132.1	✓ Ro5	✓ Clean	`O=C(C[C@H](O)C(=O)O)C[C@@H](O)C(=O)O`
ZINC71773891	0.667	206.1 Da LogP -1.77 TPSA 132.1	✓ Ro5	✓ Clean	`O=C(C[C@@H](O)C(=O)O)C[C@@H](O)C(=O)O`
ZINC19889994	0.655	453.5 Da LogP 3.89 TPSA 93.0	✓ Ro5	✓ Clean	`O=[N+]([O-])c1ccc(S(=O)(=O)N2CCN(Cc3cccc(Oc4ccc…`
ZINC97033838	0.655	327.4 Da LogP 1.89 TPSA 44.6	✓ Ro5	✓ Clean	`CN(C)C(=O)N1CCN(Cc2cn(C)nc2-c2ccccc2)CC1`
ZINC4390302	0.652	235.0 Da LogP 2.39 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)c1cc(Cl)c(C(=O)O)c(Cl)c1`
ZINC45919841	0.652	316.9 Da LogP 3.30 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(O)c1cc(Cl)c(I)c(Cl)c1`
ZINC19634123	0.651	282.8 Da LogP 2.61 TPSA 32.8	✓ Ro5	✓ Clean	`CCOC(=O)N1CCN(Cc2ccc(Cl)cc2)CC1`
ZINC21148112	0.646	312.2 Da LogP 3.74 TPSA 29.5	✓ Ro5	✓ Clean	`CC(C)(C)OC(=O)N1CCc2c(Br)cccc2C1`
ZINC156570	0.643	202.6 Da LogP 1.75 TPSA 66.8	✓ Ro5	✓ Clean	`COc1cc(C(=O)O)cc(Cl)c1O`
ZINC116231002	0.640	207.0 Da LogP 2.40 TPSA 57.5	✓ Ro5	✓ Clean	`O=C(O)c1cc(O)c(Cl)c(Cl)c1`
ZINC153772	0.640	241.1 Da LogP 2.10 TPSA 54.4	✓ Ro5	✓ Clean	`CS(=O)(=O)c1cc(Cl)c(O)c(Cl)c1`
ZINC2165012	0.640	241.1 Da LogP 2.55 TPSA 54.4	✓ Ro5	✓ Clean	`Cc1c(Cl)cc(S(=O)(=O)O)cc1Cl`
ZINC39242131	0.640	242.1 Da LogP 1.35 TPSA 80.4	✓ Ro5	✓ Clean	`NS(=O)(=O)c1cc(Cl)c(O)c(Cl)c1`
ZINC82566156	0.636	256.1 Da LogP 2.58 TPSA 29.5	✓ Ro5	✓ Clean	`COC(=O)N1CCc2cc(Br)ccc21`
ZINC72399897	0.634	256.4 Da LogP 3.85 TPSA 38.8	✓ Ro5	✓ Clean	`CCCCCCCCCCCC(=O)OC[C@@H]1CO1`
ZINC72399898	0.634	256.4 Da LogP 3.85 TPSA 38.8	✓ Ro5	✓ Clean	`CCCCCCCCCCCC(=O)OC[C@H]1CO1`
ZINC72399899	0.634	284.4 Da LogP 4.63 TPSA 38.8	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCC(=O)OC[C@@H]1CO1`
ZINC97978712	0.634	228.3 Da LogP 3.07 TPSA 38.8	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)OC[C@H]1CO1`
ZINC97978713	0.634	200.3 Da LogP 2.29 TPSA 38.8	✓ Ro5	✓ Clean	`CCCCCCCC(=O)OC[C@@H]1CO1`
ZINC97978714	0.634	200.3 Da LogP 2.29 TPSA 38.8	✓ Ro5	✓ Clean	`CCCCCCCC(=O)OC[C@H]1CO1`

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.