Protein profile

PA0829

hydrolase

Genome: NC_002516.2

Gene: PA0829 Structure source: AlphaFold UniProt Q9I5B0

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Amino acids 313

Annotations 2

Features 25

PDB binders 13

Druggability 0.927

Overview

Basic information about this protein and its source genome.

Accession: PA0829
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA0829
Status: annotated
Amino acids: 313
Structure source: AlphaFold

GO:0016787 Catalysis of the hydrolysis of various bonds, e.g. C-O, C-N, C-C, phosphoric anhydride bonds, etc. GO:0003824 Catalysis of a biochemical reaction at physiological temperatures. In biologically catalyzed reactions, the reactants are known as substrates, and the catalysts are naturally occurring macromolecular substances known as enzymes. Enzymes possess specific binding sites for substrates, and are usually composed wholly or largely of protein, but RNA that has catalytic activity (ribozyme) is often also regarded as enzymatic.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 29.464
Human E-value: 5.98e-08
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 0.927

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:0016787 Catalysis of the hydrolysis of various bonds, e.g. C-O, C-N, C-C, phosphoric anhydride bonds, etc.
GO:0003824 Catalysis of a biochemical reaction at physiological temperatures. In biologically catalyzed reactions, the reactants are known as substrates, and the catalysts are naturally occurring macromolecular substances known as enzymes. Enzymes possess specific binding sites for substrates, and are usually composed wholly or largely of protein, but RNA that has catalytic activity (ribozyme) is often also regarded as enzymatic.

Sequence Features

Domain/signature hits from InterPro and related databases.

25 records

Show feature table

Start	End	DB	Term	Name
145	158	PRINTS	PR00412	Epoxide hydrolase signature
145	158	InterPro	IPR000639	Epoxide hydrolase-like
67	85	PRINTS	PR00412	Epoxide hydrolase signature
67	85	InterPro	IPR000639	Epoxide hydrolase-like
255	271	PRINTS	PR00412	Epoxide hydrolase signature
255	271	InterPro	IPR000639	Epoxide hydrolase-like
131	144	PRINTS	PR00412	Epoxide hydrolase signature
131	144	InterPro	IPR000639	Epoxide hydrolase-like
288	310	PRINTS	PR00412	Epoxide hydrolase signature
288	310	InterPro	IPR000639	Epoxide hydrolase-like
63	305	Pfam	PF12697	Alpha/beta hydrolase family
63	305	InterPro	IPR000073	Alpha/beta hydrolase fold-1
40	311	SUPERFAMILY	SSF53474	alpha/beta-Hydrolases
40	311	InterPro	IPR029058	Alpha/Beta hydrolase fold
31	312	Gene3D	G3DSA:3.40.50.1820	alpha/beta hydrolase
31	312	InterPro	IPR029058	Alpha/Beta hydrolase fold
131	144	PRINTS	PR00111	Alpha/beta hydrolase fold signature
131	144	InterPro	IPR000073	Alpha/beta hydrolase fold-1
257	271	PRINTS	PR00111	Alpha/beta hydrolase fold signature
257	271	InterPro	IPR000073	Alpha/beta hydrolase fold-1
145	158	PRINTS	PR00111	Alpha/beta hydrolase fold signature
145	158	InterPro	IPR000073	Alpha/beta hydrolase fold-1
86	101	PRINTS	PR00111	Alpha/beta hydrolase fold signature
86	101	InterPro	IPR000073	Alpha/beta hydrolase fold-1
37	311	PANTHER	PTHR46438	ALPHA/BETA-HYDROLASES SUPERFAMILY PROTEIN

3D Structure

Selected loaded structure. Experimental PDB entries may cover only a portion of the sequence; predicted models typically cover the full protein.

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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 PA0829	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				0.927
2				0.645
3				0.474

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.

163 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
12P	4PSU	Q6N9M9	546.7 Da LogP -0.85 TPSA 142.0	2 viol.	✓ Clean	`C(COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)O`
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`
BEZ	3V1N	P47229	122.1 Da LogP 1.38 TPSA 37.3	✓ Ro5	✓ Clean	`c1ccc(cc1)C(=O)O`
C0E	2RHW	P47229	254.2 Da LogP 2.39 TPSA 74.6	✓ Ro5	✓ Clean	`c1cc(ccc1C(=O)C=CC(=C(C(=O)O)O)F)F`
C1E	2RHT	P47229	252.7 Da LogP 2.52 TPSA 74.6	✓ Ro5	✓ Clean	`c1ccc(cc1)C(=O)\C=C\C(=C(/C(=O)O)\O)\Cl`
FGZ	5JZS	P9WNH5	207.0 Da LogP 2.40 TPSA 57.5	✓ Ro5	✓ Clean	`c1c(cc(c(c1Cl)O)Cl)C(=O)O`
HPK	2PUH	P47229	217.2 Da LogP 0.13 TPSA 74.3	✓ Ro5	✓ Clean	`c1ccc(cc1)C(=O)C\C=C\C(=O)C(=O)[O-]`
HPZ	2PUJ	P47229	218.2 Da LogP 1.95 TPSA 74.6	✓ Ro5	✓ Clean	`c1ccc(cc1)C(=O)\C=C\C=C(/C(=O)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…`
MLA	3V1K	P47229	104.1 Da LogP -0.45 TPSA 74.6	✓ Ro5	✓ Clean	`C(C(=O)O)C(=O)O`
MLI	2PUH	P47229	102.0 Da LogP -3.12 TPSA 80.3	✓ Ro5	✓ Clean	`C(C(=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…`
CHEMBL3613003	Q9BV23	6.67	221.2 Da LogP 0.48 TPSA 83.3	✓ Ro5	✓ Clean	`COc1nn(Cc2cccc(N)c2)c(=O)o1`
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)(…`

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
ZINC12501520	1.000	458.5 Da LogP -0.88 TPSA 123.5	1 viol.	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO`
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…`
ZINC3874716	1.000	414.5 Da LogP -0.90 TPSA 114.3	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC4283769	1.000	238.3 Da LogP -0.96 TPSA 77.4	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCO`
ZINC4521548	1.000	282.3 Da LogP -0.95 TPSA 86.6	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCO`
ZINC473127446	1.000	354.5 Da LogP 2.92 TPSA 67.8	✓ Ro5	✓ Clean	`CN(C(=O)Oc1nsnc1N1CCOCC1)C1CCCCCCC1`
ZINC5178829	1.000	326.4 Da LogP -0.93 TPSA 95.8	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCO`
ZINC5178830	1.000	370.4 Da LogP -0.91 TPSA 105.1	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCO`
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`
ZINC3269660	0.824	254.2 Da LogP 2.45 TPSA 71.4	✓ Ro5	Alert	`O=C(O)c1ccc(C(=O)C(=O)c2ccccc2)cc1`
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`
ZINC115086873	0.688	209.2 Da LogP -1.08 TPSA 83.2	✓ Ro5	✓ Clean	`NOCCOCCOCCOCCO`
ZINC137432264	0.688	457.6 Da LogP -0.91 TPSA 129.3	1 viol.	✓ Clean	`NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC146143823	0.688	237.3 Da LogP -1.00 TPSA 83.2	✓ Ro5	✓ Clean	`NCCOCCOCCOCCOCCO`
ZINC1565503710	0.688	254.3 Da LogP -0.03 TPSA 57.2	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCS`
ZINC1580161	0.688	208.3 Da LogP -0.33 TPSA 57.2	✓ Ro5	✓ Clean	`COCCOCCOCCOCCO`
ZINC16052118	0.688	340.4 Da LogP -0.28 TPSA 84.8	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCO`
ZINC1857792028	0.688	430.6 Da LogP 0.04 TPSA 94.1	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCOCCS`
ZINC1857792057	0.688	474.6 Da LogP 0.06 TPSA 103.3	1 viol.	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCS`
ZINC230494776	0.688	325.4 Da LogP -0.96 TPSA 101.6	✓ Ro5	✓ Clean	`NCCOCCOCCOCCOCCOCCOCCO`
ZINC34317654	0.688	472.6 Da LogP -0.23 TPSA 112.5	1 viol.	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC44076059	0.688	428.5 Da LogP -0.24 TPSA 103.3	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC5210101	0.688	252.3 Da LogP -0.31 TPSA 66.4	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCO`
ZINC5650743	0.688	222.3 Da LogP 0.07 TPSA 57.2	✓ Ro5	✓ Clean	`CCOCCOCCOCCOCCO`
ZINC5997860	0.688	296.4 Da LogP -0.29 TPSA 75.6	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCO`
ZINC6403917	0.688	354.4 Da LogP 0.11 TPSA 84.8	✓ Ro5	✓ Clean	`CCOCCOCCOCCOCCOCCOCCOCCO`
ZINC77271182	0.688	281.3 Da LogP -0.98 TPSA 92.4	✓ Ro5	✓ Clean	`NCCOCCOCCOCCOCCOCCO`
ZINC83253921	0.688	369.5 Da LogP -0.95 TPSA 110.9	✓ Ro5	✓ Clean	`NCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC90741446	0.688	386.5 Da LogP 0.02 TPSA 84.8	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCS`
ZINC90741447	0.688	298.4 Da LogP -0.01 TPSA 66.4	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCS`

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.