Protein profile

PA2717

chloroperoxidase

Genome: NC_002516.2

Gene: cpo PA2717 Structure source: AlphaFold UniProt Q9I0C5

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Amino acids 276

Annotations 1

Features 12

PDB binders 8

Druggability 0.883

Overview

Basic information about this protein and its source genome.

Accession: PA2717
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: cpo PA2717
Status: annotated
Amino acids: 276
Structure source: AlphaFold

GO:0016787 Catalysis of the hydrolysis of various bonds, e.g. C-O, C-N, C-C, phosphoric anhydride bonds, etc.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 30.973
Human E-value: 3.48e-09
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 0.883

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 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.

Sequence Features

Domain/signature hits from InterPro and related databases.

12 records

Show feature table

Start	End	DB	Term	Name
5	274	PANTHER	PTHR43433	HYDROLASE, ALPHA/BETA FOLD FAMILY PROTEIN
24	256	Pfam	PF00561	alpha/beta hydrolase fold
24	256	InterPro	IPR000073	Alpha/beta hydrolase fold-1
93	106	PRINTS	PR00111	Alpha/beta hydrolase fold signature
93	106	InterPro	IPR000073	Alpha/beta hydrolase fold-1
219	233	PRINTS	PR00111	Alpha/beta hydrolase fold signature
219	233	InterPro	IPR000073	Alpha/beta hydrolase fold-1
49	64	PRINTS	PR00111	Alpha/beta hydrolase fold signature
49	64	InterPro	IPR000073	Alpha/beta hydrolase fold-1
1	275	SUPERFAMILY	SSF53474	alpha/beta-Hydrolases
1	275	InterPro	IPR029058	Alpha/Beta hydrolase fold
1	275	Gene3D	G3DSA:3.40.50.1820	alpha/beta hydrolase

3D Structure

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

Loading 3D structure...

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Structural evidence

0 + 1

Experimental PDB entries and predicted models. Click Switch to display a different structure in the viewer.

Entry	Method	Resolution	Chain	Coverage	Links	Status
AlphaFold PA2717	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
2				0.883
3				0.22

Ligand evidence

Ligands grouped by evidence source. PDB ligands keep the source crystal visible, and loaded crystals can be opened directly in the structure viewer.

158 records

Highest-confidence structural evidence: ligands co-crystallized with this exact protein. If the source PDB is loaded in TPW, use Open crystal to inspect it in the structure viewer.

No PDB structure with a co-crystallized ligand found for this exact protein.

Structural evidence inferred from similar proteins. The source crystal indicates where the ligand was observed; the UniProt column identifies the homologous protein carrying that ligand.

Ligand	Source crystal	UniProt (homolog)	MW · LogP · TPSA	Lipinski	PAINS	SMILES
BEZ	1A8U	O31168	122.1 Da LogP 1.38 TPSA 37.3	✓ Ro5	✓ Clean	`c1ccc(cc1)C(=O)O`
CDU	1EK2	P34914	282.5 Da LogP 4.76 TPSA 41.1	✓ Ro5	✓ Clean	`CCCCCCCCCCNC(=O)NC1CCCCC1`
CIU	1EK1	P34914	344.2 Da LogP 3.75 TPSA 41.1	✓ Ro5	✓ Clean	`c1cc(ccc1NC(=O)NC2CCCCC2)I`
CPU	1CR6	P34914	260.4 Da LogP 3.25 TPSA 41.1	✓ Ro5	✓ Clean	`c1ccc(cc1)CCCNC(=O)NC2CCCCC2`
EEE	3HEA	P22862	88.1 Da LogP 0.57 TPSA 26.3	✓ Ro5	✓ Clean	`CCOC(=O)C`
J6Z	3IA2	P22862	137.2 Da LogP 0.33 TPSA 57.2	✓ Ro5	✓ Clean	`CC[C@@H](C)S(=O)(=O)[O-]`
PEO	3T52	P22862	34.0 Da LogP 0.02 TPSA 40.5	✓ Ro5	✓ Clean	`OO`
PPI	1A8S	O31158	74.1 Da LogP 0.48 TPSA 37.3	✓ Ro5	✓ Clean	`CCC(=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
CHEMBL5570637	P34914	9.72	590.6 Da LogP 3.45 TPSA 143.1	1 viol.	✓ Clean	`COC(=O)CCNC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(NC(=O…`
CHEMBL3401636	P80299	9.70	320.4 Da LogP 4.13 TPSA 32.3	✓ Ro5	✓ Clean	`O=C(N[C@@H]1[C@@H](c2ccccc2)[C@H]1c1ccccc1)N1CC…`
CHEMBL3401639	P80299	9.70	493.6 Da LogP 4.23 TPSA 78.5	✓ Ro5	✓ Clean	`O=C(N[C@@H]1[C@@H](c2ccccc2)[C@H]1c1ccccc1)N1CC…`
CHEMBL5612019	P34914	9.42	516.5 Da LogP 4.77 TPSA 123.4	1 viol.	✓ Clean	`NS(=O)(=O)c1ccc(-c2cnc3cc(NC(=O)NCc4ccc(OC(F)(F…`
CHEMBL1257405	P34914	9.40	371.4 Da LogP 3.11 TPSA 70.7	✓ Ro5	✓ Clean	`O=C(Nc1ccc(OC(F)(F)F)cc1)NC1CCN(C(=O)C2CC2)CC1`
CHEMBL1257514	P34914	9.40	311.5 Da LogP 3.05 TPSA 61.4	✓ Ro5	✓ Clean	`CCCCCCCCNC(=O)NC1CCN(C(=O)CC)CC1`
CHEMBL1257517	P34914	9.40	399.3 Da LogP 3.26 TPSA 70.7	✓ Ro5	✓ Clean	`O=C(Nc1ccc(OC(F)(F)F)cc1)NC1CCN(C(=O)C(F)(F)F)C…`
CHEMBL1257758	P34914	9.40	443.4 Da LogP 3.56 TPSA 87.7	✓ Ro5	✓ Clean	`O=C(Nc1ccc(OC(F)(F)F)cc1)NC1CCN(S(=O)(=O)c2cccc…`
CHEMBL1257759	P34914	9.40	457.5 Da LogP 3.87 TPSA 87.7	✓ Ro5	✓ Clean	`Cc1ccc(S(=O)(=O)N2CCC(NC(=O)Nc3ccc(OC(F)(F)F)cc…`
CHEMBL1257879	P34914	9.40	367.4 Da LogP 4.00 TPSA 70.7	✓ Ro5	✓ Clean	`CCC(=O)N1CCC(NC(=O)Nc2ccc(Oc3ccccc3)cc2)CC1`
CHEMBL4850972	P34914	9.40	423.6 Da LogP 5.62 TPSA 70.2	1 viol.	✓ Clean	`CC12CC3CC(C)(C1)CC(NC(=O)Nc1ccc(C(=O)NC4CCCCC4)…`
CHEMBL4872410	P34914	9.40	395.5 Da LogP 4.70 TPSA 70.2	✓ Ro5	✓ Clean	`O=C(Nc1ccc(C(=O)NC2CCCCC2)cc1)NC1C2CC3CC(C2)CC1…`
CHEMBL4872738	P34914	9.40	381.5 Da LogP 4.26 TPSA 61.4	✓ Ro5	✓ Clean	`O=C(Nc1ccc(C(=O)N2CCCCC2)cc1)NC1C2CC3CC(C2)CC1C3`
CHEMBL5081862	P80299	9.40	488.6 Da LogP 5.98 TPSA 87.7	1 viol.	✓ Clean	`CC12CC3CC(NC(=O)N[C@H]4CC[C@H](Oc5ccc(C(=O)O)cc…`
CHEMBL5084744	P80299	9.40	509.0 Da LogP 5.95 TPSA 87.7	2 viol.	✓ Clean	`O=C(NC12CC3CC(Cl)(CC(C1)c1ccccc13)C2)N[C@H]1CC[…`
CHEMBL5093683	P80299	9.40	492.6 Da LogP 5.68 TPSA 87.7	1 viol.	✓ Clean	`O=C(NC12CC3CC(F)(CC(C1)c1ccccc13)C2)N[C@H]1CC[C…`
CHEMBL5197282	P34914	9.40	421.6 Da LogP 4.29 TPSA 61.4	✓ Ro5	✓ Clean	`CC12CC3CC(NC(=O)NC4CCN(C(=O)C5CC5)CC4)(CC(C1)c1…`
CHEMBL5612868	P34914	9.35	497.5 Da LogP 6.14 TPSA 81.7	1 viol.	✓ Clean	`COc1ccc(-c2cnc3cc(NC(=O)NCc4ccc(OC(F)(F)F)cc4)c…`
CHEMBL1258557	P34914	9.22	344.2 Da LogP 3.52 TPSA 61.4	✓ Ro5	✓ Clean	`CCC(=O)N1CCC(NC(=O)Nc2ccc(Cl)c(Cl)c2)CC1`
CHEMBL5567500	P34914	9.22	526.7 Da LogP 4.05 TPSA 128.8	1 viol.	✓ Clean	`CC12CC3CC(C)(C1)CC(NC(=O)N[C@H]1CC[C@H](Oc4ccc(…`
CHEMBL5612454	P34914	9.21	495.6 Da LogP 3.32 TPSA 134.5	✓ Ro5	✓ Clean	`CCC(=O)N1CCC(CNC(=O)Nc2ccc3cc(-c4ccc(S(N)(=O)=O…`
CHEMBL5613316	P34914	9.18	515.5 Da LogP 5.53 TPSA 97.4	2 viol.	✓ Clean	`CS(=O)(=O)c1ccc(-c2cnc3cc(NC(=O)NCc4ccc(OC(F)(F…`
CHEMBL1257170	P34914	9.15	442.8 Da LogP 4.06 TPSA 83.6	✓ Ro5	✓ Clean	`O=C(Nc1ccc(OC(F)(F)F)cc1)NC1CCN(C(=O)c2ccc(Cl)n…`
CHEMBL1257635	P34914	9.15	395.4 Da LogP 2.52 TPSA 87.7	✓ Ro5	✓ Clean	`CCS(=O)(=O)N1CCC(NC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1`
CHEMBL1258785	P34914	9.15	443.4 Da LogP 4.50 TPSA 61.4	✓ Ro5	✓ Clean	`CCC(=O)N1CCC(NC(=O)Nc2ccc(C(F)(C(F)(F)F)C(F)(F)…`
CHEMBL5591117	P34914	9.15	468.6 Da LogP 3.46 TPSA 110.8	✓ Ro5	✓ Clean	`CC12CC3CC(C)(C1)CC(NC(=O)NC1CCN(C(=O)c4ccc(C(=O…`
CHEMBL3401638	P80299	9.10	413.5 Da LogP 2.66 TPSA 78.5	✓ Ro5	✓ Clean	`CS(=O)(=O)N[C@@H]1CCCN(C(=O)N[C@@H]2[C@@H](c3cc…`
CHEMBL5195267	P34914	9.10	416.0 Da LogP 3.87 TPSA 61.4	✓ Ro5	✓ Clean	`CC(=O)N1CCC(NC(=O)NC23CC4CC(Cl)(CC(C2)c2ccccc24…`
CHEMBL5613345	P34914	9.08	476.6 Da LogP 4.69 TPSA 92.8	✓ Ro5	✓ Clean	`CCC(=O)N1CCC(CNC(=O)Nc2ccc3cc(-c4ccc(OC)c(OC)c4…`
CHEMBL1257632	P34914	9.05	295.4 Da LogP 2.41 TPSA 61.4	✓ Ro5	✓ Clean	`CCC(=O)N1CCC(NC(=O)NC2CCCCCC2)CC1`
CHEMBL1258558	P34914	9.00	344.2 Da LogP 3.52 TPSA 61.4	✓ Ro5	✓ Clean	`CCC(=O)N1CCC(NC(=O)Nc2cc(Cl)cc(Cl)c2)CC1`
CHEMBL4216368	P80299	9.00	410.4 Da LogP 4.80 TPSA 79.8	✓ Ro5	✓ Clean	`O=C(Nc1ccc(OC(F)(F)F)cc1)N[C@H]1CC[C@H](Oc2ccc(…`
CHEMBL5197313	P34914	9.00	430.0 Da LogP 4.26 TPSA 61.4	✓ Ro5	✓ Clean	`CCC(=O)N1CCC(NC(=O)NC23CC4CC(Cl)(CC(C2)c2ccccc2…`
CHEMBL5209279	P34914	9.00	411.5 Da LogP 3.28 TPSA 70.7	✓ Ro5	✓ Clean	`COC12CC3CC(NC(=O)NC4CCN(C(C)=O)CC4)(CC(C1)c1ccc…`
CHEMBL5179500	P34914	8.96	480.1 Da LogP 4.06 TPSA 78.5	✓ Ro5	✓ Clean	`CC(C)S(=O)(=O)N1CCC(NC(=O)NC23CC4CC(Cl)(CC(C2)c…`
CHEMBL1257404	P34914	8.92	471.5 Da LogP 1.86 TPSA 94.2	✓ Ro5	✓ Clean	`CC(=O)N1CCN(CC(=O)N2CCC(NC(=O)Nc3ccc(OC(F)(F)F)…`
CHEMBL214943	P34914	8.92	333.5 Da LogP 2.66 TPSA 61.4	✓ Ro5	✓ Clean	`CCC(=O)N1CCC(NC(=O)NC23CC4CC(CC(C4)C2)C3)CC1`
CHEMBL1257169	P34914	8.89	408.4 Da LogP 3.41 TPSA 83.6	✓ Ro5	✓ Clean	`O=C(Nc1ccc(OC(F)(F)F)cc1)NC1CCN(C(=O)c2ccncc2)C…`
CHEMBL1257757	P34914	8.89	303.4 Da LogP 2.77 TPSA 61.4	✓ Ro5	✓ Clean	`CCC(=O)N1CCC(NC(=O)Nc2ccc(CC)cc2)CC1`
CHEMBL4099452	P80299	8.89	393.4 Da LogP 4.97 TPSA 47.6	✓ Ro5	✓ Clean	`COc1ccc(CNC(=O)c2cccc(OC3CCCC3)c2)c(C(F)(F)F)c1`
CHEMBL1258337	P34914	8.85	401.2 Da LogP 2.81 TPSA 61.4	✓ Ro5	✓ Clean	`CCC(=O)N1CCC(NC(=O)Nc2ccc(I)cc2)CC1`
CHEMBL3327069	P34914	8.82	397.3 Da LogP 3.77 TPSA 61.4	✓ Ro5	✓ Clean	`O=C(Nc1ccc(C(F)(F)F)cc1)NC1CCN(C(=O)CC(F)(F)F)C…`
CHEMBL4215208	P80299	8.80	528.5 Da LogP 6.45 TPSA 85.9	2 viol.	✓ Clean	`O=C(Nc1ccc(OC(F)(F)F)cc1)N[C@H]1CC[C@H](Oc2ccc(…`
CHEMBL5571161	P34914	8.80	591.5 Da LogP 2.78 TPSA 166.2	1 viol.	✓ Clean	`O=C(CCNC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)Nc3…`
CHEMBL5613727	P34914	8.79	445.4 Da LogP 5.35 TPSA 72.5	1 viol.	✓ Clean	`O=C(NCC1CCOCC1)Nc1ccc2cc(-c3cccc(OC(F)(F)F)c3)c…`
CHEMBL5614110	P34914	8.79	494.6 Da LogP 4.08 TPSA 108.5	✓ Ro5	✓ Clean	`CCC(=O)N1CCC(CNC(=O)Nc2ccc3cc(-c4ccc(S(C)(=O)=O…`
CHEMBL5613880	P34914	8.78	476.6 Da LogP 4.69 TPSA 92.8	✓ Ro5	✓ Clean	`CCC(=O)N1CCC(CNC(=O)Nc2ccc3cc(-c4cc(OC)cc(OC)c4…`
CHEMBL1672132	P80299	8.77	335.5 Da LogP 3.51 TPSA 44.4	✓ Ro5	✓ Clean	`O=C(NC1CCN(c2ccccc2)CC1)N[C@H]1C[C@@H]1c1ccccc1`
CHEMBL3327065	P34914	8.77	355.4 Da LogP 3.23 TPSA 61.4	✓ Ro5	✓ Clean	`O=C(Nc1ccc(C(F)(F)F)cc1)NC1CCN(C(=O)C2CC2)CC1`
CHEMBL4072536	P80299	8.77	411.4 Da LogP 5.10 TPSA 47.6	1 viol.	✓ Clean	`COc1ccc(CNC(=O)c2ccc(F)c(OC3CCCC3)c2)c(C(F)(F)F…`
2RU	P80299	8.74	357.4 Da LogP 3.47 TPSA 61.4	✓ Ro5	✓ Clean	`CC(C)C(=O)N1CCC(CC1)NC(=O)Nc2ccc(cc2)C(F)(F)F`
CHEMBL4467051	P34914	8.74	371.5 Da LogP 2.76 TPSA 61.4	✓ Ro5	✓ Clean	`CC(=O)N1CCC(NC(=O)NC23CC4C5CC6CC4C(C2)C(C6)C5C3…`
CHEMBL5612125	P34914	8.74	446.6 Da LogP 4.68 TPSA 83.6	✓ Ro5	✓ Clean	`CCC(=O)N1CCC(CNC(=O)Nc2ccc3cc(-c4cccc(OC)c4)cnc…`
CHEMBL4784283	P80299	8.72	385.5 Da LogP 1.79 TPSA 87.7	✓ Ro5	✓ Clean	`CC(C)S(=O)(=O)N1CCC(NC(=O)NC23CC4CC(CC(C4)O2)C3…`
CHEMBL1257634	P34914	8.70	381.4 Da LogP 2.13 TPSA 87.7	✓ Ro5	✓ Clean	`CS(=O)(=O)N1CCC(NC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1`
CHEMBL2392692	P80299	8.70	503.3 Da LogP 3.42 TPSA 92.3	1 viol.	✓ Clean	`CNc1nc(C)nc(N2CCC(C(=O)NCc3ccc(Br)cc3OC(F)(F)F)…`
CHEMBL5614305	P34914	8.66	458.6 Da LogP 4.87 TPSA 91.4	✓ Ro5	✓ Clean	`CCC(=O)N1CCC(CNC(=O)Nc2ccc3cc(-c4ccc(C(C)=O)cc4…`
CHEMBL1258669	P34914	8.64	377.8 Da LogP 3.88 TPSA 61.4	✓ Ro5	✓ Clean	`CCC(=O)N1CCC(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC1`
CHEMBL5613000	P34914	8.64	497.5 Da LogP 6.14 TPSA 81.7	1 viol.	✓ Clean	`COc1ccc(-c2cnc3cc(NC(=O)NCc4ccc(OC(F)(F)F)cc4)c…`
CHEMBL5613899	P34914	8.63	481.4 Da LogP 5.85 TPSA 81.7	1 viol.	✓ Clean	`O=C(NCc1ccc(OC(F)(F)F)cc1)Nc1ccc2cc(-c3ccc4c(c3…`
CHEMBL1257518	P34914	8.57	455.4 Da LogP 3.13 TPSA 131.4	✓ Ro5	Alert	`O=C(Nc1ccc(OC(F)(F)F)cc1)NC1CCN(C(=O)c2cc(O)c(O…`
CHEMBL5612334	P34914	8.56	488.6 Da LogP 4.69 TPSA 92.8	✓ Ro5	✓ Clean	`COc1cc(OC)cc(-c2cnc3cc(NC(=O)NCC4CCN(C(=O)C5CC5…`
CHEMBL5612650	P34914	8.55	460.5 Da LogP 4.40 TPSA 92.8	✓ Ro5	✓ Clean	`CCC(=O)N1CCC(CNC(=O)Nc2ccc3cc(-c4ccc5c(c4)OCO5)…`
CHEMBL5612614	P34914	8.54	467.4 Da LogP 6.13 TPSA 72.5	1 viol.	✓ Clean	`COc1cccc(-c2cnc3cc(NC(=O)NCc4ccc(OC(F)(F)F)cc4)…`
CHEMBL1080973	P80299	8.52	377.3 Da LogP 5.26 TPSA 32.3	1 viol.	✓ Clean	`CC1(c2ccccc2)CCCN(C(=O)NCc2ccc(Cl)cc2Cl)C1`
CHEMBL1081703	P80299	8.52	385.5 Da LogP 5.01 TPSA 45.2	1 viol.	✓ Clean	`CC1(c2ccccc2)CCCN(C(=O)NCc2ccc(-c3ccccn3)cc2)C1`
CHEMBL1672128	P80299	8.52	321.4 Da LogP 3.47 TPSA 38.3	✓ Ro5	✓ Clean	`COc1cccc2c1CC(C(=O)N[C@H]1C[C@@H]1c1ccccc1)CC2`
CHEMBL5614313	P34914	8.52	500.5 Da LogP 5.57 TPSA 83.6	2 viol.	✓ Clean	`CCC(=O)N1CCC(CNC(=O)Nc2ccc3cc(-c4ccc(OC(F)(F)F)…`
CHEMBL5612695	P34914	8.51	500.5 Da LogP 5.57 TPSA 83.6	2 viol.	✓ Clean	`CCC(=O)N1CCC(CNC(=O)Nc2ccc3cc(-c4cccc(OC(F)(F)F…`
CHEMBL3114595	P80299	8.49	404.4 Da LogP 4.81 TPSA 41.6	✓ Ro5	✓ Clean	`O=C(N[C@H]1C[C@@H]1c1ccccc1)N1CCC(Oc2ccccc2C(F)…`
CHEMBL3401635	P80299	8.49	520.6 Da LogP 5.48 TPSA 78.9	2 viol.	✓ Clean	`O=C(O)CCc1ccc(OC2CCN(C(=O)N[C@@H]3[C@@H](c4ccc(…`
CHEMBL1257877	P34914	8.48	317.4 Da LogP 3.33 TPSA 61.4	✓ Ro5	✓ Clean	`CCC(=O)N1CCC(NC(=O)Nc2ccc(C(C)C)cc2)CC1`
CHEMBL3104615	P80299	8.48	497.5 Da LogP 5.41 TPSA 61.9	1 viol.	✓ Clean	`O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCCC2(CCN(C(=O)c3c(F…`
CHEMBL4516638	P34914	8.48	319.4 Da LogP 2.27 TPSA 61.4	✓ Ro5	✓ Clean	`CC(=O)N1CCC(NC(=O)NC23CC4(C)CC2CC4(C)C3)CC1`
CHEMBL4759592	P80299	8.48	321.4 Da LogP 1.60 TPSA 70.7	✓ Ro5	✓ Clean	`CC(=O)N1CCC(NC(=O)NC23CC4CC(CC(C4)O2)C3)CC1`
CHEMBL5613333	P34914	8.47	445.4 Da LogP 5.35 TPSA 72.5	1 viol.	✓ Clean	`O=C(NCC1CCOCC1)Nc1ccc2cc(-c3ccc(OC(F)(F)F)cc3)c…`
CHEMBL1256164	P34914	8.46	281.4 Da LogP 2.02 TPSA 61.4	✓ Ro5	✓ Clean	`CCC(=O)N1CCC(NC(=O)NC2CCCCC2)CC1`
CHEMBL3114618	P80299	8.46	370.9 Da LogP 4.45 TPSA 41.6	✓ Ro5	✓ Clean	`O=C(N[C@H]1C[C@@H]1c1ccccc1)N1CCC(Oc2ccccc2Cl)C…`
CHEMBL3327085	P34914	8.44	433.4 Da LogP 3.18 TPSA 78.5	✓ Ro5	✓ Clean	`O=C(Nc1ccc(C(F)(F)F)cc1)NC1CCN(S(=O)(=O)CC(F)(F…`
CHEMBL3401634	P80299	8.41	484.6 Da LogP 5.21 TPSA 78.9	1 viol.	✓ Clean	`O=C(O)CCc1ccc(OC2CCN(C(=O)N[C@@H]3[C@@H](c4cccc…`
CHEMBL1077780	P80299	8.40	334.5 Da LogP 4.31 TPSA 32.3	✓ Ro5	✓ Clean	`CC1(c2ccccc2)CCCN(C(=O)N[C@H]2C[C@@H]2c2ccccc2)…`
CHEMBL3327067	P34914	8.40	371.4 Da LogP 3.86 TPSA 61.4	✓ Ro5	✓ Clean	`CC[C@H](C)C(=O)N1CCC(NC(=O)Nc2ccc(C(F)(F)F)cc2)…`
CHEMBL567491	P80299	8.40	404.5 Da LogP 3.84 TPSA 60.3	✓ Ro5	✓ Clean	`CCOCCn1cc(C(=O)NCCC(c2ccccc2)c2ccccc2)ccc1=O`
CHEMBL2436573	P80299	8.39	481.4 Da LogP 4.59 TPSA 82.1	✓ Ro5	✓ Clean	`O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCC2(CCN(C(=O)c3cc(O…`
CHEMBL3114609	P80299	8.39	414.9 Da LogP 4.15 TPSA 78.9	✓ Ro5	✓ Clean	`O=C(O)c1ccc(OC2CCN(C(=O)N[C@H]3C[C@@H]3c3ccccc3…`
CHEMBL1257516	P34914	8.38	325.4 Da LogP 3.36 TPSA 61.4	✓ Ro5	✓ Clean	`CCC(=O)N1CCC(NC(=O)Nc2ccc3ccccc3c2)CC1`
CHEMBL3114592	P80299	8.38	350.5 Da LogP 4.10 TPSA 41.6	✓ Ro5	✓ Clean	`Cc1ccccc1OC1CCN(C(=O)N[C@H]2C[C@@H]2c2ccccc2)CC1`
CHEMBL5613378	P34914	8.37	497.5 Da LogP 6.14 TPSA 81.7	1 viol.	✓ Clean	`COc1cc(OC)cc(-c2cnc3cc(NC(=O)NCc4ccc(OC(F)(F)F)…`
CHEMBL2436564	P80299	8.35	483.4 Da LogP 5.02 TPSA 61.9	1 viol.	✓ Clean	`O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCC2(CCN(C(=O)c3c(F)…`
CHEMBL5612321	P34914	8.35	441.5 Da LogP 4.54 TPSA 98.1	✓ Ro5	✓ Clean	`CCC(=O)N1CCC(CNC(=O)Nc2ccc3cc(-c4ccc(C#N)cc4)cn…`
CHEMBL2436586	P80299	8.33	479.4 Da LogP 4.77 TPSA 61.9	✓ Ro5	✓ Clean	`O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCC2(CCN(C(=O)C3(C(F…`
33N	P80299	8.32	316.4 Da LogP 4.03 TPSA 42.0	✓ Ro5	✓ Clean	`c1ccc(cc1)C(CCNC(=O)c2cccnc2)c3ccccc3`
CHEMBL1257285	P34914	8.30	422.4 Da LogP 3.34 TPSA 83.6	✓ Ro5	✓ Clean	`O=C(Nc1ccc(OC(F)(F)F)cc1)NC1CCN(C(=O)Cc2ccccn2)…`
CHEMBL215387	P80299	8.30	392.6 Da LogP 5.24 TPSA 78.4	1 viol.	✓ Clean	`O=C(O)CCCCCCCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2`
CHEMBL242655	P80299	8.30	396.6 Da LogP 3.49 TPSA 68.8	✓ Ro5	✓ Clean	`CCOCCOCCOCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2`
CHEMBL3114600	P80299	8.30	366.5 Da LogP 3.80 TPSA 50.8	✓ Ro5	✓ Clean	`COc1ccc(OC2CCN(C(=O)N[C@H]3C[C@@H]3c3ccccc3)CC2…`
CHEMBL4530604	P34914	8.30	371.5 Da LogP 2.61 TPSA 61.4	✓ Ro5	✓ Clean	`CC(=O)N1CCC(NC(=O)NC2C3CC4C5CC6CC4C2C(C6)C5C3)C…`
CHEMBL3114599	P80299	8.29	366.5 Da LogP 3.80 TPSA 50.8	✓ Ro5	✓ Clean	`COc1cccc(OC2CCN(C(=O)N[C@H]3C[C@@H]3c3ccccc3)CC…`
CHEMBL2436574	P80299	8.28	481.9 Da LogP 5.40 TPSA 61.9	1 viol.	✓ Clean	`O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCC2(CCN(C(=O)c3cccc…`
CHEMBL3114617	P80299	8.28	426.6 Da LogP 5.52 TPSA 41.6	1 viol.	✓ Clean	`O=C(N[C@H]1C[C@@H]1c1ccccc1)N1CCC(OC(c2ccccc2)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
ZINC15303951	1.000	297.1 Da LogP 2.61 TPSA 62.0	✓ Ro5	✓ Clean	`O=C(NCc1ccc(Cl)cc1Cl)c1ccc(=O)[nH]c1`
ZINC182146	1.000	246.4 Da LogP 2.86 TPSA 41.1	✓ Ro5	✓ Clean	`O=C(NCCc1ccccc1)NC1CCCCC1`
ZINC36330562	1.000	319.4 Da LogP 2.27 TPSA 61.4	✓ Ro5	✓ Clean	`CC(=O)N1CCC(NC(=O)NC23CC4CC(CC(C4)C2)C3)CC1`
ZINC365623	1.000	245.4 Da LogP 3.46 TPSA 29.1	✓ Ro5	✓ Clean	`O=C(CCCc1ccccc1)NC1CCCCC1`
ZINC4401896	1.000	316.4 Da LogP 4.03 TPSA 42.0	✓ Ro5	✓ Clean	`O=C(NCCC(c1ccccc1)c1ccccc1)c1cccnc1`
ZINC451523	1.000	247.3 Da LogP 3.60 TPSA 38.3	✓ Ro5	✓ Clean	`COc1ccc(NC(=O)CC2CCCCC2)cc1`
ZINC45254713	1.000	331.4 Da LogP 3.62 TPSA 68.0	✓ Ro5	✓ Clean	`Nc1ccc(C(=O)NCCC(c2ccccc2)c2ccccc2)cn1`
ZINC458506	1.000	273.4 Da LogP 4.24 TPSA 29.1	✓ Ro5	✓ Clean	`O=C(CCCc1ccccc1)NC1CCCCCCC1`
ZINC458522	1.000	259.4 Da LogP 3.85 TPSA 29.1	✓ Ro5	✓ Clean	`O=C(CCCc1ccccc1)NC1CCCCCC1`
ZINC5509004	1.000	316.4 Da LogP 4.03 TPSA 42.0	✓ Ro5	✓ Clean	`O=C(NCCC(c1ccccc1)c1ccccc1)c1ccncc1`
ZINC995229	1.000	315.4 Da LogP 4.64 TPSA 29.1	✓ Ro5	✓ Clean	`O=C(NCCC(c1ccccc1)c1ccccc1)c1ccccc1`
ZINC3548194	0.971	233.3 Da LogP 3.21 TPSA 38.3	✓ Ro5	✓ Clean	`COc1ccc(NC(=O)CC2CCCC2)cc1`
ZINC30987400	0.970	232.3 Da LogP 2.47 TPSA 41.1	✓ Ro5	✓ Clean	`O=C(NCCc1ccccc1)NC1CCCC1`
ZINC339813	0.970	231.3 Da LogP 3.07 TPSA 29.1	✓ Ro5	✓ Clean	`O=C(CCCc1ccccc1)NC1CCCC1`
ZINC13560472	0.909	280.4 Da LogP 2.12 TPSA 78.4	✓ Ro5	✓ Clean	`O=C(O)CCCNC(=O)NC12CC3CC(CC(C3)C1)C2`
ZINC134605900	0.889	305.4 Da LogP 1.88 TPSA 61.4	✓ Ro5	✓ Clean	`CC(=O)N1CC[C@H](NC(=O)NC23CC4CC(CC(C4)C2)C3)C1`
ZINC134605924	0.889	305.4 Da LogP 1.88 TPSA 61.4	✓ Ro5	✓ Clean	`CC(=O)N1CC[C@@H](NC(=O)NC23CC4CC(CC(C4)C2)C3)C1`
ZINC51650	0.853	203.3 Da LogP 2.29 TPSA 29.1	✓ Ro5	✓ Clean	`O=C(CCCc1ccccc1)NC1CC1`
ZINC2047156	0.838	260.4 Da LogP 3.25 TPSA 41.1	✓ Ro5	✓ Clean	`O=C(NCCCc1ccccc1)NC1CCCCC1`
ZINC2780111	0.829	245.4 Da LogP 3.46 TPSA 29.1	✓ Ro5	✓ Clean	`O=C(CCc1ccccc1)NC1CCCCCC1`
ZINC2957671	0.829	259.4 Da LogP 3.85 TPSA 29.1	✓ Ro5	✓ Clean	`O=C(CCc1ccccc1)NC1CCCCCCC1`
ZINC442228	0.829	231.3 Da LogP 3.07 TPSA 29.1	✓ Ro5	✓ Clean	`O=C(CCc1ccccc1)NC1CCCCC1`
ZINC3269660	0.824	254.2 Da LogP 2.45 TPSA 71.4	✓ Ro5	Alert	`O=C(O)c1ccc(C(=O)C(=O)c2ccccc2)cc1`
ZINC2767497	0.816	274.4 Da LogP 3.64 TPSA 41.1	✓ Ro5	✓ Clean	`O=C(NCCCCc1ccccc1)NC1CCCCC1`
ZINC102712860	0.813	438.4 Da LogP 4.80 TPSA 96.9	✓ Ro5	✓ Clean	`O=C(Nc1ccc(OC(F)(F)F)cc1)N[C@H]1CC[C@@H](Oc2ccc…`
ZINC2181310	0.800	217.3 Da LogP 2.68 TPSA 29.1	✓ Ro5	✓ Clean	`O=C(CCc1ccccc1)NC1CCCC1`
ZINC40526006	0.795	329.3 Da LogP 2.84 TPSA 61.4	✓ Ro5	✓ Clean	`CC(=O)N1CCC(NC(=O)Nc2ccc(C(F)(F)F)cc2)CC1`
ZINC197900	0.794	266.3 Da LogP 1.73 TPSA 78.4	✓ Ro5	✓ Clean	`O=C(O)CCNC(=O)NC12CC3CC(CC(C3)C1)C2`
ZINC2485365	0.791	240.7 Da LogP 3.65 TPSA 41.1	✓ Ro5	✓ Clean	`CCCCCNC(=O)Nc1cccc(Cl)c1`
ZINC1139829	0.788	329.4 Da LogP 4.95 TPSA 29.1	✓ Ro5	✓ Clean	`Cc1ccc(C(=O)NCCC(c2ccccc2)c2ccccc2)cc1`
ZINC476099	0.788	333.4 Da LogP 4.78 TPSA 29.1	✓ Ro5	✓ Clean	`O=C(NCCC(c1ccccc1)c1ccccc1)c1ccc(F)cc1`
ZINC2504355	0.778	226.2 Da LogP 2.62 TPSA 54.4	✓ Ro5	✓ Clean	`O=C(O)c1ccc(C(=O)c2ccccc2)cc1`
ZINC16046377	0.773	311.2 Da LogP 2.65 TPSA 62.0	✓ Ro5	✓ Clean	`O=C(NCCc1ccc(Cl)cc1Cl)c1ccc(=O)[nH]c1`
ZINC57416314	0.773	280.7 Da LogP 2.10 TPSA 62.0	✓ Ro5	✓ Clean	`O=C(NCc1ccc(F)cc1Cl)c1ccc(=O)[nH]c1`
ZINC121256656	0.767	397.5 Da LogP 4.24 TPSA 84.2	✓ Ro5	✓ Clean	`CC(C)C1CCC(NC(=O)N2CCC(c3nc(-c4ccccn4)no3)CC2)C…`
ZINC14262027	0.765	344.7 Da LogP 3.61 TPSA 51.2	✓ Ro5	✓ Clean	`O=C(NCc1ccccc1Cl)c1ccc(OCC(F)(F)F)nc1`
ZINC5788517	0.765	235.4 Da LogP 3.12 TPSA 29.1	✓ Ro5	✓ Clean	`CCCNC(=O)CC12CC3CC(CC(C3)C1)C2`
ZINC2494689	0.763	274.4 Da LogP 1.79 TPSA 58.2	✓ Ro5	✓ Clean	`O=C(NCCc1ccccc1)C(=O)NC1CCCCC1`
ZINC2989523	0.763	288.4 Da LogP 2.18 TPSA 58.2	✓ Ro5	✓ Clean	`O=C(NCCc1ccccc1)C(=O)NC1CCCCCC1`
ZINC41341734	0.763	254.3 Da LogP 3.01 TPSA 42.0	✓ Ro5	✓ Clean	`C[C@@H](CCNC(=O)c1ccncc1)c1ccccc1`
ZINC41341736	0.763	254.3 Da LogP 3.01 TPSA 42.0	✓ Ro5	✓ Clean	`C[C@H](CCNC(=O)c1ccncc1)c1ccccc1`
ZINC9876053	0.763	262.4 Da LogP 2.57 TPSA 61.4	✓ Ro5	✓ Clean	`O=C(NCCc1ccc(O)cc1)NC1CCCCC1`
ZINC3434283	0.762	305.4 Da LogP 3.15 TPSA 64.6	✓ Ro5	✓ Clean	`COc1ccc(NC(=O)COC(=O)CC2CCCCC2)cc1`
ZINC187144	0.750	261.4 Da LogP 3.99 TPSA 38.3	✓ Ro5	✓ Clean	`COc1ccc(NC(=O)CCC2CCCCC2)cc1`
ZINC2161842	0.750	226.7 Da LogP 3.26 TPSA 41.1	✓ Ro5	✓ Clean	`CCCCNC(=O)Nc1cccc(Cl)c1`
ZINC47575703	0.750	347.5 Da LogP 2.90 TPSA 61.4	✓ Ro5	✓ Clean	`CC(C)C(=O)N1CCC(NC(=O)NC23CC4CC(CC(C4)C2)C3)CC1`
ZINC859501	0.750	261.4 Da LogP 3.99 TPSA 38.3	✓ Ro5	✓ Clean	`CCOc1ccc(NC(=O)CC2CCCCC2)cc1`
ZINC58195548	0.745	345.3 Da LogP 3.06 TPSA 70.7	✓ Ro5	✓ Clean	`COC(=O)N1CCC(NC(=O)Nc2ccc(C(F)(F)F)cc2)CC1`
ZINC4827873	0.744	290.4 Da LogP 2.60 TPSA 41.1	✓ Ro5	✓ Clean	`O=C(NC1CCCCC1)C(=S)NCCc1ccccc1`
ZINC6726252	0.744	264.3 Da LogP 3.00 TPSA 41.1	✓ Ro5	✓ Clean	`O=C(NCCc1ccc(F)cc1)NC1CCCCC1`

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.