Protein profile

PA4152

branched-chain alpha-keto acid dehydrogenase subunit E2

Genome: NC_002516.2

Gene: PA4152 Structure source: AlphaFold UniProt Q9HWM9

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Amino acids 370

Annotations 1

Features 25

PDB binders 18

Druggability 0.781

Overview

Basic information about this protein and its source genome.

Accession: PA4152
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA4152
Status: annotated
Amino acids: 370
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 (%): 35.616
Human E-value: 1.6e-07
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 0.781

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.

25 records

Show feature table

Start	End	DB	Term	Name
29	58	ProSitePatterns	PS00189	2-oxo acid dehydrogenases acyltransferase component lipoyl binding site.
29	58	InterPro	IPR003016	2-oxo acid dehydrogenase, lipoyl-binding site
6	76	Pfam	PF00364	Biotin-requiring enzyme
6	76	InterPro	IPR000089	Biotin/lipoyl attachment
1	98	Gene3D	G3DSA:2.40.50.100	-
3	92	SUPERFAMILY	SSF51230	Single hybrid motif
3	92	InterPro	IPR011053	Single hybrid motif
6	78	CDD	cd06849	lipoyl_domain
111	369	SUPERFAMILY	SSF53474	alpha/beta-Hydrolases
111	369	InterPro	IPR029058	Alpha/Beta hydrolase fold
133	355	Pfam	PF00561	alpha/beta hydrolase fold
133	355	InterPro	IPR000073	Alpha/beta hydrolase fold-1
158	173	PRINTS	PR00111	Alpha/beta hydrolase fold signature
158	173	InterPro	IPR000073	Alpha/beta hydrolase fold-1
202	215	PRINTS	PR00111	Alpha/beta hydrolase fold signature
202	215	InterPro	IPR000073	Alpha/beta hydrolase fold-1
216	229	PRINTS	PR00111	Alpha/beta hydrolase fold signature
216	229	InterPro	IPR000073	Alpha/beta hydrolase fold-1
318	332	PRINTS	PR00111	Alpha/beta hydrolase fold signature
318	332	InterPro	IPR000073	Alpha/beta hydrolase fold-1
4	79	ProSiteProfiles	PS50968	Biotinyl/lipoyl domain profile.
4	79	InterPro	IPR000089	Biotin/lipoyl attachment
125	369	PANTHER	PTHR43798	MONOACYLGLYCEROL LIPASE
104	369	Gene3D	G3DSA:3.40.50.1820	alpha/beta hydrolase
104	369	InterPro	IPR029058	Alpha/Beta hydrolase fold

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 PA4152	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				0.781

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.

159 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`
ALQ	1IUP	P96965	88.1 Da LogP 0.73 TPSA 37.3	✓ Ro5	✓ Clean	`CC(C)C(=O)O`
BEZ	3V1N	P47229	122.1 Da LogP 1.38 TPSA 37.3	✓ Ro5	✓ Clean	`c1ccc(cc1)C(=O)O`
BUA	1UK7	P96965	88.1 Da LogP 0.87 TPSA 37.3	✓ Ro5	✓ Clean	`CCCC(=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	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-]`
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`
IVA	1UK9	P96965	102.1 Da LogP 1.12 TPSA 37.3	✓ Ro5	✓ Clean	`CC(C)CC(=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…`
LEA	1UK8	P96965	102.1 Da LogP 1.26 TPSA 37.3	✓ Ro5	✓ Clean	`CCCCC(=O)O`
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-]`
PPI	1UK6	P96965	74.1 Da LogP 0.48 TPSA 37.3	✓ Ro5	✓ Clean	`CCC(=O)O`
SMB	1UKA	P96965	102.1 Da LogP 1.12 TPSA 37.3	✓ Ro5	✓ Clean	`CC[C@H](C)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…`
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`
CHEMBL5274434	Q8R2Y0	7.70	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)…`
CHEMBL3913807	Q8R2Y0	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…`
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…`
CHEMBL3895863	Q8R2Y0	7.10	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)…`
CHEMBL4581240	Q8R2Y0	7.10	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)…`
CHEMBL4462665	Q8R2Y0	7.07	415.5 Da LogP 3.51 TPSA 74.4	✓ Ro5	✓ Clean	`N#Cc1cnn(C(=O)N2CCCN(Cc3ccc(OCc4ccccc4)cc3)CC2)…`
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…`
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…`
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…`
CHEMBL602283	Q8R2Y0	6.51	477.5 Da LogP 4.50 TPSA 94.4	✓ Ro5	✓ Clean	`COc1cc(OCc2ccccc2)ccc1CN1CCN(C(=O)Oc2ccc([N+](=…`
CHEMBL3897587	Q8R2Y0	6.50	558.6 Da LogP 5.31 TPSA 80.5	2 viol.	✓ Clean	`O=C(N1C[C@H](OCC2CC2)CC[C@@H]1Cc1ccccc1)n1ncc(C…`
CHEMBL4527008	Q8R2Y0	6.50	403.5 Da LogP 3.37 TPSA 74.4	✓ Ro5	✓ Clean	`CN(CCN(C)C(=O)n1cc(C#N)cn1)Cc1ccc(OCc2ccccc2)cc1`
CHEMBL601002	Q8R2Y0	6.50	501.5 Da LogP 5.72 TPSA 85.1	2 viol.	✓ Clean	`O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCN(Cc2cccc(Oc3cc…`
CHEMBL603077	Q8R2Y0	6.42	430.5 Da LogP 4.90 TPSA 85.2	✓ Ro5	✓ Clean	`O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCC2(CC1)OC2(c1cc…`
CHEMBL3922787	Q8R2Y0	6.40	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…`
CHEMBL4303532	Q8R2Y0	6.37	436.5 Da LogP 5.75 TPSA 72.6	1 viol.	✓ Clean	`CN(Cc1cccc(-c2ccccc2)c1)C(=O)Oc1ccc(-c2ccc(C(N)…`
CHEMBL599724	Q8R2Y0	6.34	492.5 Da LogP 4.76 TPSA 111.4	✓ Ro5	✓ Clean	`COc1cccc(C(O)(c2cccc(OC)c2)C2CCN(C(=O)Oc3ccc([N…`
CHEMBL603111	Q8R2Y0	6.34	463.5 Da LogP 4.71 TPSA 94.4	✓ Ro5	✓ Clean	`COc1ccc(Oc2cccc(CN3CCN(C(=O)Oc4ccc([N+](=O)[O-]…`
CHEMBL597699	Q8R2Y0	6.31	392.4 Da LogP 3.46 TPSA 88.8	✓ Ro5	✓ Clean	`O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCN(Cc2ccc3ccccc3…`
CHEMBL4553954	Q8R2Y0	6.28	378.5 Da LogP 3.49 TPSA 50.6	✓ Ro5	✓ Clean	`CN(CCN(C)C(=O)n1cccn1)Cc1ccc(OCc2ccccc2)cc1`
CHEMBL5750786	Q8R2Y0	6.26	535.6 Da LogP 5.62 TPSA 36.0	2 viol.	✓ Clean	`CC(C)CN1CCc2cccc(CN3CCC4(CCN(C(=O)OC(C(F)(F)F)C…`
CHEMBL5753920	Q8R2Y0	6.26	592.0 Da LogP 4.64 TPSA 70.2	1 viol.	✓ Clean	`O=C(OC(C(F)(F)F)C(F)(F)F)N1CCC2(CCCN2Cc2ccc(Cl)…`
CHEMBL5756977	Q8R2Y0	6.26	493.5 Da LogP 5.20 TPSA 36.0	1 viol.	✓ Clean	`O=C(OC(C(F)(F)F)C(F)(F)F)N1CCC2(CCN(Cc3cccc(N4C…`
CHEMBL5757636	Q8R2Y0	6.26	570.0 Da LogP 5.34 TPSA 45.2	2 viol.	✓ Clean	`O=C(OC(C(F)(F)F)C(F)(F)F)N1CCC2(CCN(Cc3ccc(Cl)c…`
CHEMBL5766340	Q8R2Y0	6.26	472.9 Da LogP 5.57 TPSA 32.8	1 viol.	✓ Clean	`Cc1ccc(CN2CCC3(CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC…`
CHEMBL5770964	Q8R2Y0	6.26	521.5 Da LogP 4.90 TPSA 53.1	1 viol.	✓ Clean	`CC(=O)N1CCCc2cccc(CN3CCC4(CCN(C(=O)OC(C(F)(F)F)…`
CHEMBL5775746	Q8R2Y0	6.26	572.0 Da LogP 5.87 TPSA 45.2	2 viol.	✓ Clean	`CC1(C)CC2(CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)CN1…`
CHEMBL5790262	Q8R2Y0	6.26	486.9 Da LogP 6.04 TPSA 32.8	1 viol.	✓ Clean	`CC1(C)CC2(CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)CN1…`
CHEMBL5793142	Q8R2Y0	6.26	521.5 Da LogP 5.37 TPSA 36.0	2 viol.	✓ Clean	`CC(C)N1CCc2cccc(CN3CCC4(CCN(C(=O)OC(C(F)(F)F)C(…`
CHEMBL5800130	Q8R2Y0	6.26	585.0 Da LogP 5.79 TPSA 39.3	2 viol.	✓ Clean	`CN1CCN(c2c(Cl)cccc2CN2CC3(CCN(C(=O)OC(C(F)(F)F)…`
CHEMBL5810965	Q8R2Y0	6.26	577.5 Da LogP 5.46 TPSA 45.2	2 viol.	✓ Clean	`O=C(OC(C(F)(F)F)C(F)(F)F)N1CCC2(CCN(Cc3ccc(C(F)…`
CHEMBL5821377	Q8R2Y0	6.26	625.6 Da LogP 5.00 TPSA 70.2	2 viol.	✓ Clean	`O=C(OC(C(F)(F)F)C(F)(F)F)N1CCC2(CCCN2Cc2ccc(C(F…`
CHEMBL5840836	Q8R2Y0	6.26	527.9 Da LogP 5.86 TPSA 36.0	2 viol.	Alert	`O=C(OC(C(F)(F)F)C(F)(F)F)N1CCC2(CCN(Cc3ccc(N4CC…`
CHEMBL5844436	Q8R2Y0	6.26	527.9 Da LogP 5.86 TPSA 36.0	2 viol.	✓ Clean	`O=C(OC(C(F)(F)F)C(F)(F)F)N1CCC2(CCN(Cc3ccc(Cl)c…`
CHEMBL5853645	Q8R2Y0	6.26	605.5 Da LogP 6.24 TPSA 45.2	2 viol.	✓ Clean	`CC1(C)CC2(CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)CN1…`
CHEMBL5873575	Q8R2Y0	6.26	603.5 Da LogP 5.71 TPSA 45.2	2 viol.	✓ Clean	`O=C(OC(C(F)(F)F)C(F)(F)F)N1CCC2(CCN(Cc3ccc(C(F)…`
CHEMBL5874501	Q8R2Y0	6.26	572.0 Da LogP 5.87 TPSA 45.2	2 viol.	✓ Clean	`CC1(C)CC2(CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)CN1…`
CHEMBL5902648	Q8R2Y0	6.26	543.9 Da LogP 5.09 TPSA 45.2	2 viol.	✓ Clean	`O=C(OC(C(F)(F)F)C(F)(F)F)N1CCC2(CCN(Cc3ccc(Cl)c…`
CHEMBL5920056	Q8R2Y0	6.26	472.9 Da LogP 5.57 TPSA 32.8	1 viol.	✓ Clean	`Cc1cc(CN2CCC3(CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC3…`
CHEMBL5923754	Q8R2Y0	6.26	543.9 Da LogP 5.09 TPSA 45.2	2 viol.	✓ Clean	`O=C(OC(C(F)(F)F)C(F)(F)F)N1CCC2(CCN(Cc3ccc(Cl)c…`
CHEMBL5931499	Q8R2Y0	6.26	572.0 Da LogP 5.87 TPSA 45.2	2 viol.	✓ Clean	`CC1(C)CC2(CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)CN1…`
CHEMBL5946029	Q8R2Y0	6.26	561.5 Da LogP 6.22 TPSA 36.0	2 viol.	Alert	`O=C(OC(C(F)(F)F)C(F)(F)F)N1CCC2(CCN(Cc3ccc(N4CC…`
CHEMBL5950670	Q8R2Y0	6.26	519.5 Da LogP 5.12 TPSA 36.0	2 viol.	✓ Clean	`O=C(OC(C(F)(F)F)C(F)(F)F)N1CCC2(CCN(Cc3cccc4c3C…`
CHEMBL5974851	Q8R2Y0	6.26	561.5 Da LogP 6.22 TPSA 36.0	2 viol.	✓ Clean	`O=C(OC(C(F)(F)F)C(F)(F)F)N1CCC2(CCN(Cc3ccc(C(F)…`
CHEMBL5980984	Q8R2Y0	6.26	535.4 Da LogP 4.86 TPSA 75.9	1 viol.	✓ Clean	`NC(=O)c1ccc(CN2CCCC23CCN(C(=O)OC(C(F)(F)F)C(F)(…`
CHEMBL5999703	Q8R2Y0	6.26	619.5 Da LogP 5.92 TPSA 73.3	2 viol.	✓ Clean	`O=C(O)C1CCN(c2cc(C(F)(F)F)ccc2CN2CCC3(CCN(C(=O)…`
CHEMBL599989	Q8R2Y0	6.26	476.5 Da LogP 5.65 TPSA 91.1	1 viol.	✓ Clean	`COc1ccc(C(c2ccc(OC)cc2)C2CCN(C(=O)Oc3ccc([N+](=…`
CHEMBL6013219	Q8R2Y0	6.26	577.5 Da LogP 5.46 TPSA 45.2	2 viol.	✓ Clean	`O=C(OC(C(F)(F)F)C(F)(F)F)N1CCC2(CCN(Cc3ccc(C(F)…`
CHEMBL6029036	Q8R2Y0	6.26	577.5 Da LogP 5.46 TPSA 45.2	2 viol.	Alert	`O=C(OC(C(F)(F)F)C(F)(F)F)N1CCC2(CCN(Cc3ccc(N4CC…`
CHEMBL6040204	Q8R2Y0	6.26	635.6 Da LogP 6.11 TPSA 54.5	2 viol.	✓ Clean	`CC1(C)CC2(CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)CN1…`
CHEMBL6042909	Q8R2Y0	6.26	470.4 Da LogP 5.31 TPSA 32.8	1 viol.	✓ Clean	`CCc1cc(CN2CCC3(CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC…`
CHEMBL4559005	Q8R2Y0	6.25	471.6 Da LogP 5.44 TPSA 65.2	1 viol.	✓ Clean	`N#Cc1cnn(C(=O)N2CCN(C(c3ccc4ccccc4c3)c3ccc4cccc…`
CHEMBL597700	Q8R2Y0	6.13	341.4 Da LogP 2.91 TPSA 75.9	✓ Ro5	✓ Clean	`O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCN(Cc2ccccc2)CC1`
CHEMBL396951	Q8R2Y0	6.10	334.5 Da LogP 5.52 TPSA 38.8	1 viol.	✓ Clean	`CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC1CO1`
CHEMBL602499	Q8R2Y0	6.05	453.4 Da LogP 4.78 TPSA 75.9	✓ Ro5	✓ Clean	`O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCN(C(c2ccc(F)cc2…`
CHEMBL4555046	Q8R2Y0	6.02	390.5 Da LogP 3.64 TPSA 50.6	✓ Ro5	✓ Clean	`O=C(N1CCCN(Cc2ccc(OCc3ccccc3)cc2)CC1)n1cccn1`
CHEMBL603704	Q8R2Y0	6.00	423.5 Da LogP 4.64 TPSA 75.9	✓ Ro5	✓ Clean	`O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCN(Cc2cc(-c3cccc…`
CHEMBL113262	Q8R2Y0	—	370.5 Da LogP 7.94 TPSA 26.3	1 viol.	✓ Clean	`CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCP(=O)(F)OC`
CHEMBL1221705	Q8R2Y0	—	363.4 Da LogP 4.29 TPSA 85.6	✓ Ro5	✓ Clean	`CN(Cc1cccc(-c2ccncc2)c1)C(=O)Oc1ccc([N+](=O)[O-…`
CHEMBL1221771	Q8R2Y0	—	477.5 Da LogP 4.52 TPSA 94.4	✓ Ro5	✓ Clean	`COc1ccc(C(c2ccc(OC)cc2)N2CCN(C(=O)Oc3ccc([N+](=…`
CHEMBL158897	Q8R2Y0	—	394.5 Da LogP 4.64 TPSA 101.4	✓ Ro5	✓ Clean	`O=C(NCCCCCCNC(=O)ON=C1CCCCC1)ON=C1CCCCC1`
CHEMBL175247	Q8R2Y0	—	495.7 Da LogP 6.88 TPSA 81.7	1 viol.	✓ Clean	`CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC…`
CHEMBL2136920	Q8R2Y0	—	452.6 Da LogP 5.69 TPSA 60.2	1 viol.	✓ Clean	`COc1ccccc1-c1ccc(-c2cn(C(=O)N3CCCCC3Cc3ccccc3)n…`
CHEMBL3263571	Q8R2Y0	—	438.5 Da LogP 5.82 TPSA 60.2	1 viol.	✓ Clean	`COc1ccc(-c2ccc(-c3cn(C(=O)N4CCCCC4c4ccccc4)nn3)…`
CHEMBL3263572	Q8R2Y0	—	534.7 Da LogP 6.40 TPSA 69.5	2 viol.	✓ Clean	`C#CCOCCCc1ccc(C2CCCCN2C(=O)n2cc(-c3ccc(-c4ccc(O…`
CHEMBL3263573	Q8R2Y0	—	452.6 Da LogP 5.17 TPSA 71.2	1 viol.	✓ Clean	`O=C(N1CCCCC1Cc1ccccc1)n1cc(-c2ccc(-c3cccc(CO)c3…`
CHEMBL3263574	Q8R2Y0	—	533.7 Da LogP 6.30 TPSA 71.3	2 viol.	✓ Clean	`O=C(c1ccc(-c2ccc(-c3cn(C(=O)N4CCCCC4Cc4ccccc4)n…`
CHEMBL3263575	Q8R2Y0	—	438.5 Da LogP 5.82 TPSA 60.2	1 viol.	✓ Clean	`COc1ccccc1-c1ccc(-c2cn(C(=O)N3CCCCC3c3ccccc3)nn…`
CHEMBL3319619	Q8R2Y0	—	481.6 Da LogP 4.86 TPSA 93.1	✓ Ro5	✓ Clean	`CC1(C)CCc2cc(S(=O)(=O)N(CC(=O)O)Cc3cccc(Oc4cccc…`
CHEMBL3319620	Q8R2Y0	—	481.6 Da LogP 4.86 TPSA 93.1	✓ Ro5	✓ Clean	`CC1(C)CCc2cc(S(=O)(=O)N(CC(=O)O)Cc3ccc(Oc4ccccc…`
CHEMBL3319622	Q8R2Y0	—	550.6 Da LogP 5.27 TPSA 106.0	2 viol.	✓ Clean	`CC1(C)CCc2cc(S(=O)(=O)N(CC(=O)O)Cc3ccc(Oc4ccc(C…`
CHEMBL3613003	Q8R2Y0	—	221.2 Da LogP 0.48 TPSA 83.3	✓ Ro5	✓ Clean	`COc1nn(Cc2cccc(N)c2)c(=O)o1`
CHEMBL3613162	Q8R2Y0	—	283.3 Da LogP 2.26 TPSA 83.3	✓ Ro5	✓ Clean	`Nc1cccc(Cn2nc(Oc3ccccc3)oc2=O)c1`
CHEMBL3945728	Q5XI64	—	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)…`
CHEMBL4068554	Q8R2Y0	—	437.5 Da LogP 5.15 TPSA 85.5	1 viol.	✓ Clean	`CN(Cc1cccc(-c2ccncc2)c1)C(=O)Oc1ccc(-c2ccc(C(N)…`
CHEMBL4555973	Q8R2Y0	—	609.6 Da LogP 3.45 TPSA 112.2	1 viol.	Alert	`C#CCOc1ccc(N2CCN(C(=O)ON3C(=O)C4CN(C(=O)c5ccc(O…`
CHEMBL473511	Q8R2Y0	—	450.6 Da LogP 7.39 TPSA 61.8	1 viol.	✓ Clean	`CCCCCCCC/C=C\CCCCCCCC(=O)OC(COC)COP(C)(=O)F`
CHEMBL5569248	Q8R2Y0	—	513.5 Da LogP 4.10 TPSA 89.8	1 viol.	✓ Clean	`O=C1[C@H](c2ccc(F)cc2)[C@@H](c2ccc3c(c2)OCO3)N1…`
CHEMBL576786	Q8R2Y0	—	520.5 Da LogP 4.20 TPSA 129.8	1 viol.	✓ Clean	`O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCC(C(O)(c2ccc3c(…`

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`
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`
ZINC299817132	0.864	481.6 Da LogP 4.86 TPSA 93.1	✓ Ro5	✓ Clean	`CC1(C)CCc2cc(S(=O)(=O)N(CC(=O)O)Cc3ccc(Oc4ccccc…`
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`
ZINC1529498	0.778	200.3 Da LogP 3.99 TPSA 37.3	✓ Ro5	✓ Clean	`CCCCCCCCCCCC(=O)O`
ZINC1530417	0.778	228.4 Da LogP 4.77 TPSA 37.3	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCC(=O)O`
ZINC1628119	0.778	214.3 Da LogP 4.38 TPSA 37.3	✓ Ro5	✓ Clean	`CCCCCCCCCCCCC(=O)O`
ZINC2504355	0.778	226.2 Da LogP 2.62 TPSA 54.4	✓ Ro5	✓ Clean	`O=C(O)c1ccc(C(=O)c2ccccc2)cc1`
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`
ZINC2113934081	0.750	270.4 Da LogP 4.73 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCC(=O)CCCCCCCCCCC(=O)O`
ZINC2243668	0.750	214.3 Da LogP 3.17 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCC(=O)CCCCCCC(=O)O`
ZINC2378799	0.750	200.3 Da LogP 2.78 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCC(=O)CCCCCC(=O)O`
ZINC33820423	0.750	242.4 Da LogP 3.95 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCC(=O)CCCCCCCCC(=O)O`
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…`
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`
ZINC2378801	0.700	200.3 Da LogP 2.78 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCC(=O)CCCCC(=O)O`
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`
ZINC1672966	0.688	210.2 Da LogP 2.75 TPSA 34.1	✓ Ro5	Alert	`O=C(C(=O)c1ccccc1)c1ccccc1`
ZINC34057267	0.684	274.3 Da LogP 4.72 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(O)c1ccc(-c2ccc(-c3ccccc3)cc2)cc1`
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-])…`
ZINC138457918	0.667	228.3 Da LogP 3.56 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCC(=O)CCCCC(=O)O`
ZINC138458029	0.667	228.3 Da LogP 3.56 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCC(=O)CCCCCC(=O)O`
ZINC144395054	0.667	242.4 Da LogP 3.95 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCC(=O)CCCCCCCC(=O)O`
ZINC14619628	0.667	270.4 Da LogP 4.73 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCC(=O)CCCCCCCCCC(=O)O`
ZINC196749828	0.667	214.3 Da LogP 3.17 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCC(=O)CCCCC(=O)O`
ZINC2113934076	0.667	256.4 Da LogP 4.34 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCC(=O)CCCCCCCC(=O)O`
ZINC2113934082	0.667	256.4 Da LogP 4.34 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCC(=O)CCCCCCC(=O)O`
ZINC2113934083	0.667	256.4 Da LogP 4.34 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)CCCCC(=O)O`
ZINC2243670	0.667	228.3 Da LogP 3.56 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCC(=O)CCCCCCC(=O)O`
ZINC2569203	0.667	214.3 Da LogP 3.17 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCC(=O)CCCCCC(=O)O`
ZINC4798470	0.667	270.4 Da LogP 4.73 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCC(=O)CCCCCCCCC(=O)O`
ZINC5973005	0.667	242.4 Da LogP 3.95 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCC(=O)CCCCCCC(=O)O`
ZINC71418182	0.667	270.4 Da LogP 4.73 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCCCCC(=O)CCCCC(=O)O`
ZINC79244776	0.667	270.4 Da LogP 4.73 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCC(=O)CCCCCCCC(=O)O`
ZINC86037089	0.667	270.4 Da LogP 4.73 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCCC(=O)CCCCCCC(=O)O`
ZINC86039283	0.667	242.4 Da LogP 3.95 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCCC(=O)CCCCC(=O)O`

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.