Protein profile

PA4899

aldehyde dehydrogenase

Genome: NC_002516.2

Gene: PA4899 Structure source: Experimental + AlphaFold UniProt Q9HUR4

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Amino acids 489

Annotations 3

Features 15

PDB binders 10

Druggability 0.37

Overview

Basic information about this protein and its source genome.

Accession: PA4899
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA4899
Status: annotated
Amino acids: 489
Structure source: Experimental + AlphaFold

GO:0018479 Catalysis of the reaction: benzaldehyde + NAD+ + H2O = benzoate + NADH + H+. GO:0016620 Catalysis of an oxidation-reduction (redox) reaction in which an aldehyde or ketone (oxo) group acts as a hydrogen or electron donor and reduces NAD or NADP. GO:0016491 Catalysis of an oxidation-reduction (redox) reaction, a reversible chemical reaction in which the oxidation state of an atom or atoms within a molecule is altered. One substrate acts as a hydrogen or electron donor and becomes oxidized, while the other acts as hydrogen or electron acceptor and becomes reduced.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 40.909
Human E-value: 9.76e-18
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 0.37

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

3 GO

Gene Ontology (GO)

GO:0018479 Catalysis of the reaction: benzaldehyde + NAD+ + H2O = benzoate + NADH + H+.
GO:0016620 Catalysis of an oxidation-reduction (redox) reaction in which an aldehyde or ketone (oxo) group acts as a hydrogen or electron donor and reduces NAD or NADP.
GO:0016491 Catalysis of an oxidation-reduction (redox) reaction, a reversible chemical reaction in which the oxidation state of an atom or atoms within a molecule is altered. One substrate acts as a hydrogen or electron donor and becomes oxidized, while the other acts as hydrogen or electron acceptor and becomes reduced.

Sequence Features

Domain/signature hits from InterPro and related databases.

15 records

Show feature table

Start	End	DB	Term	Name
260	451	Gene3D	G3DSA:3.40.309.10	Aldehyde Dehydrogenase; Chain A, domain 2
260	451	InterPro	IPR016163	Aldehyde dehydrogenase, C-terminal
284	295	ProSitePatterns	PS00070	Aldehyde dehydrogenases cysteine active site.
284	295	InterPro	IPR016160	Aldehyde dehydrogenase, cysteine active site
256	263	ProSitePatterns	PS00687	Aldehyde dehydrogenases glutamic acid active site.
256	263	InterPro	IPR029510	Aldehyde dehydrogenase, glutamic acid active site
260	448	FunFam	G3DSA:3.40.309.10:FF:000009	Aldehyde dehydrogenase A
16	482	CDD	cd07151	ALDH_HBenzADH
16	474	Gene3D	G3DSA:3.40.605.10	Aldehyde Dehydrogenase; Chain A, domain 1
16	474	InterPro	IPR016162	Aldehyde dehydrogenase, N-terminal
15	483	SUPERFAMILY	SSF53720	ALDH-like
15	483	InterPro	IPR016161	Aldehyde/histidinol dehydrogenase
18	476	Pfam	PF00171	Aldehyde dehydrogenase family
18	476	InterPro	IPR015590	Aldehyde dehydrogenase domain
4	489	PANTHER	PTHR42986	BENZALDEHYDE DEHYDROGENASE YFMT

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

2 + 1

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

Entry	Method	Resolution	Chain	Coverage	Links	Status
PDB 9J0W	X-ray	2.51 Å	A,B,C,D	100.0% 1-489	PDBe RCSB PDBj File	Viewing
PDB 9J0S	X-ray	2.88 Å	A,B,C,D	100.0% 1-489	PDBe RCSB PDBj File	Loaded
AlphaFold PA4899	AlphaFold	—	—	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				0.37
1				0.212

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	19.98	0.848
2	12.64	0.657
3	2.09	0.047
4	1.64	0.027

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				0.518
5				0.361
3				0.262

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.

160 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
3XG	4X4L	P00352	431.6 Da LogP 3.75 TPSA 64.4	✓ Ro5	✓ Clean	`CCOC(=O)CSC1=Nc2c3ccccc3sc2C(=O)N1CCCN4CCCC4`
5OZ	5EK6	G7VCG0	72.1 Da LogP 0.84 TPSA 17.1	✓ Ro5	✓ Clean	`CC(C)C=O`
6ZU	5L2N	P00352	344.4 Da LogP 3.03 TPSA 73.6	✓ Ro5	✓ Clean	`CC1=C(C(=O)Oc2c1ccc(c2)OS(=O)(=O)C)Cc3ccccc3`
6ZY	5L2M	P00352	367.4 Da LogP 4.41 TPSA 63.7	✓ Ro5	✓ Clean	`Cc1c(oc2c1cc3c(c2)OC(=O)C(=C3C)CCC(=O)N4CCCCC4)C`
K9P	5AC2	P00352	297.4 Da LogP 4.58 TPSA 40.5	✓ Ro5	✓ Clean	`CCCCCC(=O)N1C[C@H](c2c1cc(c3c2cccc3)O)C`
N98	6TGW	P47895	373.4 Da LogP 3.58 TPSA 75.0	✓ Ro5	✓ Clean	`COC(=O)c1cc(nc2n1nc(c2)c3ccccc3)c4ccc5c(c4)OCO5`
NK	4JZ6	Q1XGL7	122.1 Da LogP 1.20 TPSA 37.3	✓ Ro5	✓ Clean	`c1ccc(c(c1)C=O)O`
NW8	6TRY	P47895	304.8 Da LogP 5.32 TPSA 17.3	1 viol.	✓ Clean	`c1ccc(cc1)c2cn3cccc(c3n2)c4ccc(cc4)Cl`
REA	5FHZ	P47895	300.4 Da LogP 5.60 TPSA 37.3	1 viol.	✓ Clean	`CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)O)/C)…`
TXE	5AC2	P00352	667.5 Da LogP -2.95 TPSA 317.6	3 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`

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
CHEMBL1607827	P00352	8.49	434.7 Da LogP 4.31 TPSA 21.8	✓ Ro5	✓ Clean	`CSc1cccc(NC(=S)N(CCCN2CCN(C)CC2)Cc2cccs2)c1`
CHEMBL1498452	P00352	8.46	242.2 Da LogP 3.10 TPSA 15.3	✓ Ro5	✓ Clean	`FC(F)(F)c1ccc2c(c1)N1CCCC1CN2`
CHEMBL1200628	P00352	8.35	1485.7 Da LogP 0.53 TPSA 530.5	3 viol.	✓ Clean	`CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O…`
CHEMBL1542395	P00352	8.35	385.9 Da LogP 3.28 TPSA 88.2	✓ Ro5	✓ Clean	`CCCNC(=O)NS(=O)(=O)c1cnccc1Sc1ccc(Cl)cc1`
CHEMBL600769	P00352	8.35	402.5 Da LogP 3.74 TPSA 42.0	✓ Ro5	✓ Clean	`COc1ccc2c(c1)C=C([C@@H]1C[C@H]3CN(c4ccccc4)C(=O…`
CHEMBL1441067	P00352	8.30	405.6 Da LogP 6.20 TPSA 31.4	1 viol.	Alert	`Cc1[nH]c2ccccc2c1CCN(Cc1cccs1)C(S)=Nc1ccccc1`
CHEMBL1576608	P00352	8.30	259.3 Da LogP 3.55 TPSA 50.2	✓ Ro5	✓ Clean	`Cc1ccc(Sc2ncccc2C(=O)O)cc1C`
CHEMBL2369196	P00352	8.30	292.3 Da LogP 1.62 TPSA 102.6	✓ Ro5	✓ Clean	`CCO/C(O)=C(\C(=N)NCCCO)C(=O)c1ccccc1`
CHEMBL4207222	P00352	8.30	490.6 Da LogP 3.18 TPSA 103.6	✓ Ro5	✓ Clean	`COc1ccc2c(-c3ccc(C4(C#N)CC4)cc3)c(C(=O)N3CCN(S(…`
CHEMBL4206892	P00352	8.26	521.6 Da LogP 3.15 TPSA 97.6	1 viol.	✓ Clean	`CS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2N2CCC(C#N…`
CHEMBL1300462	P00352	8.25	372.2 Da LogP 3.29 TPSA 68.8	✓ Ro5	✓ Clean	`Oc1c2nc3ccc(Br)cc3c-2ncn1CCCn1ccnc1`
CHEMBL1328800	P00352	8.25	334.7 Da LogP 3.31 TPSA 49.4	✓ Ro5	✓ Clean	`O=C(Nc1cc(C(F)(F)F)ccc1Cl)C(=O)N1CCCCC1`
CHEMBL1361393	P00352	8.25	398.8 Da LogP 5.74 TPSA 58.2	1 viol.	✓ Clean	`CCCCC(=O)Nc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1`
CHEMBL1376427	P00352	8.25	546.7 Da LogP 4.13 TPSA 111.2	1 viol.	✓ Clean	`CCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)c1ccc(S(=O)(=O)…`
CHEMBL3189457	P00352	8.22	310.4 Da LogP 2.52 TPSA 83.4	✓ Ro5	✓ Clean	`C/C(CC(=O)Nc1ccccn1)=N\NC(=O)c1cccc(C)c1`
CHEMBL4207514	P00352	8.22	514.6 Da LogP 3.88 TPSA 83.8	1 viol.	✓ Clean	`CN(C)C(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2N2CCC(C#N…`
CHEMBL4211904	P00352	8.22	468.5 Da LogP 4.29 TPSA 77.3	✓ Ro5	✓ Clean	`N#CC1(c2ccc(-c3c(C(=O)N4CCN(C(=O)C5CC5)CC4)cnc4…`
CHEMBL4212671	P00352	8.22	507.6 Da LogP 3.16 TPSA 97.6	1 viol.	✓ Clean	`CN(C)S(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2-c2cc…`
CHEMBL4215704	P00352	8.22	470.5 Da LogP 4.54 TPSA 77.3	✓ Ro5	✓ Clean	`CC(C)(C#N)c1ccc(-c2c(C(=O)N3CCN(C(=O)C4CC4)CC3)…`
CHEMBL1336893	P00352	8.15	321.4 Da LogP 2.31 TPSA 53.9	✓ Ro5	✓ Clean	`CC(=O)c1ccc(NC(S)=NCCCN2CCOCC2)cc1`
CHEMBL1492006	P00352	8.15	195.3 Da LogP -1.06 TPSA 52.7	✓ Ro5	✓ Clean	`CN(C)CCNS(=O)(=O)N(C)C`
CHEMBL4202680	P00352	8.15	539.6 Da LogP 3.29 TPSA 97.6	1 viol.	✓ Clean	`CS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2N2CCC(C#N…`
CHEMBL4206272	P00352	8.15	478.5 Da LogP 3.31 TPSA 94.4	✓ Ro5	✓ Clean	`CS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2-c2ccc(C3…`
CHEMBL4206606	P00352	8.15	492.6 Da LogP 3.70 TPSA 94.4	✓ Ro5	✓ Clean	`CS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2-c2ccc(C3…`
CHEMBL4207617	P00352	8.15	495.0 Da LogP 3.83 TPSA 94.4	✓ Ro5	✓ Clean	`CS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(Cl)cc3c2-c2ccc(C…`
CHEMBL4209722	P00352	8.15	490.6 Da LogP 3.18 TPSA 103.6	✓ Ro5	✓ Clean	`COc1ccc2ncc(C(=O)N3CCN(S(C)(=O)=O)CC3)c(-c3ccc(…`
CHEMBL1327135	P00352	8.12	212.2 Da LogP 2.63 TPSA 37.3	✓ Ro5	✓ Clean	`CC(C)CCP(=O)(O)c1ccccc1`
CHEMBL1489143	P00352	8.10	317.4 Da LogP 2.58 TPSA 76.3	✓ Ro5	✓ Clean	`Nc1ccc(S(=O)(=O)N2CCCCC2c2cccnc2)cc1`
CHEMBL1507858	P00352	8.10	443.5 Da LogP 5.81 TPSA 72.5	1 viol.	✓ Clean	`Cc1ccc(NC(=O)CCC(=O)OC(C(=O)c2ccc(C)c(C)c2)c2cc…`
CHEMBL4212891	P00352	8.10	496.5 Da LogP 3.45 TPSA 94.4	✓ Ro5	✓ Clean	`CS(=O)(=O)N1CCN(C(=O)c2cnc3cc(F)c(F)cc3c2-c2ccc…`
CHEMBL4213848	P00352	8.10	511.6 Da LogP 4.13 TPSA 80.5	1 viol.	✓ Clean	`N#CC1(c2ccccc2)CCN(c2c(C(=O)N3CCN(C(=O)C4CC4)CC…`
CHEMBL4218688	P00352	8.10	471.5 Da LogP 4.04 TPSA 80.5	✓ Ro5	✓ Clean	`CN(C)C(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2-c2ccc(C3…`
CHEMBL1355293	P00352	8.05	533.5 Da LogP 6.27 TPSA 46.2	2 viol.	✓ Clean	`CC#CC(C)C(OCOC)C(CC(C)Cc1cc(Br)cc(OCc2ccccc2)c1…`
CHEMBL1575066	P00352	8.05	312.4 Da LogP 2.96 TPSA 66.0	✓ Ro5	✓ Clean	`COc1ccc(-c2nnc(SCc3ccccc3)n2N)cc1`
CHEMBL3189647	P00352	8.05	488.9 Da LogP 4.04 TPSA 103.3	✓ Ro5	✓ Clean	`CCOc1cc(/C=N/NC(=O)COc2ccc(Cl)cc2)ccc1OS(=O)(=O…`
CHEMBL4213604	P00352	8.05	496.5 Da LogP 3.45 TPSA 94.4	✓ Ro5	✓ Clean	`CS(=O)(=O)N1CCN(C(=O)c2cnc3c(F)cc(F)cc3c2-c2ccc…`
CHEMBL4214724	P00352	8.05	480.6 Da LogP 3.56 TPSA 94.4	✓ Ro5	✓ Clean	`CC(C)(C#N)c1ccc(-c2c(C(=O)N3CCN(S(C)(=O)=O)CC3)…`
CHEMBL4217115	P00352	8.05	498.6 Da LogP 3.70 TPSA 94.4	✓ Ro5	✓ Clean	`CC(C)(C#N)c1ccc(-c2c(C(=O)N3CCN(S(C)(=O)=O)CC3)…`
CHEMBL44746	P00352	8.05	260.2 Da LogP 2.86 TPSA 61.8	✓ Ro5	✓ Clean	`COc1c2occc2c(OC)c2c(=O)cc(C)oc12`
3AK	P00352	8.00	237.3 Da LogP 2.42 TPSA 37.4	✓ Ro5	✓ Clean	`c1ccc(cc1)CN2c3ccccc3C(=O)C2=O`
CHEMBL1330916	P00352	8.00	384.9 Da LogP 3.49 TPSA 41.4	✓ Ro5	✓ Clean	`CCn1cc([C@@H]2C[C@H]3CN(Cc4cccc(Cl)c4)C(=O)[C@]…`
CHEMBL1509142	P00352	8.00	343.9 Da LogP 2.11 TPSA 51.2	✓ Ro5	✓ Clean	`Cl.OC(COCC1COc2ccccc2O1)CN1CCCCC1`
CHEMBL4207953	P00352	8.00	509.7 Da LogP 3.08 TPSA 97.6	1 viol.	✓ Clean	`CS(=O)(=O)N1CCN(C(=O)c2cnc3ccsc3c2N2CCC(C#N)(c3…`
CHEMBL4210671	P00352	8.00	524.6 Da LogP 2.83 TPSA 90.9	1 viol.	✓ Clean	`CS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2N2CCC(C=O…`
CHEMBL4205368	P00352	7.96	539.6 Da LogP 3.29 TPSA 97.6	1 viol.	✓ Clean	`CS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2N2CCC(C#N…`
CHEMBL4205805	P00352	7.96	538.6 Da LogP 3.22 TPSA 90.9	1 viol.	✓ Clean	`CC(=O)C1(c2ccccc2)CCN(c2c(C(=O)N3CCN(S(C)(=O)=O…`
CHEMBL4215957	P00352	7.96	539.6 Da LogP 3.29 TPSA 97.6	1 viol.	✓ Clean	`CS(=O)(=O)N1CCN(C(=O)c2cnc3c(F)cc(F)cc3c2N2CCC(…`
CHEMBL1415854	P00352	7.95	239.2 Da LogP 2.54 TPSA 38.7	✓ Ro5	✓ Clean	`CSc1nncc(-c2ccc(F)c(F)c2)n1`
CHEMBL154580	P00352	7.95	182.2 Da LogP 3.21 TPSA 17.1	✓ Ro5	✓ Clean	`C=CC(=O)c1ccc2ccccc2c1`
CHEMBL1562420	P00352	7.95	207.3 Da LogP 1.81 TPSA 57.9	✓ Ro5	✓ Clean	`Cc1ccc(S(=O)(=O)/C=C\C#N)cc1`
CHEMBL1569332	P00352	7.95	393.5 Da LogP 2.59 TPSA 70.6	✓ Ro5	✓ Clean	`CCN(Cc1ccncc1)C(=O)C1CCN(S(=O)(=O)c2cccs2)CC1`
CHEMBL1464178	P00352	7.92	450.6 Da LogP 4.20 TPSA 66.5	✓ Ro5	✓ Clean	`O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1)NCCSC1CCCC…`
CHEMBL4205051	P00352	7.92	539.6 Da LogP 3.29 TPSA 97.6	1 viol.	✓ Clean	`CS(=O)(=O)N1CCN(C(=O)c2cnc3cc(F)c(F)cc3c2N2CCC(…`
CHEMBL4207423	P00352	7.92	469.6 Da LogP 4.06 TPSA 70.6	✓ Ro5	✓ Clean	`CC(C)(C)c1ccc(-c2c(C(=O)N3CCN(S(C)(=O)=O)CC3)cn…`
CHEMBL4210811	P00352	7.92	499.6 Da LogP 4.05 TPSA 80.5	✓ Ro5	✓ Clean	`N#CC1(c2ccccc2)CCN(c2c(C(=O)N3CCN(C(=O)C4CC4)CC…`
CHEMBL4213304	P00352	7.92	533.7 Da LogP 3.02 TPSA 106.8	1 viol.	✓ Clean	`COc1ccc2ncc(C(=O)N3CCN(S(C)(=O)=O)CC3)c(N3CCC(C…`
CHEMBL4216229	P00352	7.92	473.6 Da LogP 2.61 TPSA 97.6	✓ Ro5	✓ Clean	`CCC1(C#N)CCN(c2c(C(=O)N3CCN(S(C)(=O)=O)CC3)cnc3…`
ASD	P00352	7.90	286.4 Da LogP 4.09 TPSA 34.1	✓ Ro5	✓ Clean	`C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]…`
CHEMBL1200916	P00352	7.90	407.0 Da LogP 6.31 TPSA 6.5	1 viol.	✓ Clean	`CSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2.Cl`
CHEMBL1406724	P00352	7.90	250.3 Da LogP 3.12 TPSA 42.0	✓ Ro5	✓ Clean	`CSc1ccccc1C(=O)Nc1nccs1`
CHEMBL1556750	P00352	7.90	272.7 Da LogP 2.79 TPSA 41.5	✓ Ro5	✓ Clean	`O=C(CCl)NN=C(c1ccccc1)c1ccccc1`
CHEMBL4202477	P00352	7.89	435.5 Da LogP 4.66 TPSA 53.5	✓ Ro5	✓ Clean	`CC1(C)CC=C(c2c(C(=O)N3CCN(C(=O)C4CC4)CC3)cnc3cc…`
CHEMBL4204486	P00352	7.89	485.0 Da LogP 4.80 TPSA 77.3	✓ Ro5	✓ Clean	`N#CC1(c2ccc(-c3c(C(=O)N4CCN(C(=O)C5CC5)CC4)cnc4…`
CHEMBL4204489	P00352	7.89	489.6 Da LogP 3.98 TPSA 80.5	✓ Ro5	✓ Clean	`N#CC1(CC2CC2)CCN(c2c(C(=O)N3CCN(C(=O)C4CC4)CC3)…`
CHEMBL4214314	P00352	7.89	485.0 Da LogP 2.93 TPSA 75.2	✓ Ro5	✓ Clean	`O=C(c1cnc2ccc(Cl)cc2c1N1CCC2(CC1)OCCO2)N1CCN(C(…`
CHEMBL1347603	P00352	7.85	420.5 Da LogP 3.68 TPSA 80.1	✓ Ro5	✓ Clean	`CCOC(=O)N1CCN(C(=O)c2oc(=O)c3ccccc3c2-c2ccc(C)c…`
CHEMBL1392444	P00352	7.85	296.4 Da LogP 3.15 TPSA 32.3	✓ Ro5	✓ Clean	`O=C(NC(=S)N1CCCc2ccccc21)c1ccccc1`
CHEMBL4203073	P00352	7.85	528.1 Da LogP 4.64 TPSA 80.5	1 viol.	✓ Clean	`N#CC1(c2ccccc2)CCN(c2c(C(=O)N3CCN(C(=O)C4CC4)CC…`
CHEMBL4208724	P00352	7.85	506.6 Da LogP 4.09 TPSA 94.4	1 viol.	✓ Clean	`CS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2-c2ccc(C3…`
CHEMBL4213024	P00352	7.85	550.7 Da LogP 3.00 TPSA 100.8	1 viol.	✓ Clean	`CN(C)S(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2N2CCC…`
CHEMBL4214162	P00352	7.85	459.6 Da LogP 5.03 TPSA 53.5	1 viol.	✓ Clean	`CC(C)(C)c1ccc(-c2c(C(=O)N3CCN(C(=O)C4CC4)CC3)cn…`
CHEMBL4216465	P00352	7.85	533.7 Da LogP 3.02 TPSA 106.8	1 viol.	✓ Clean	`COc1ccc2c(N3CCC(C#N)(c4ccccc4)CC3)c(C(=O)N3CCN(…`
CHEMBL4209360	P00352	7.82	463.6 Da LogP 3.59 TPSA 80.5	✓ Ro5	✓ Clean	`CCC1(C#N)CCN(c2c(C(=O)N3CCN(C(=O)C4CC4)CC3)cnc3…`
CHEMBL4214533	P00352	7.82	538.1 Da LogP 3.67 TPSA 97.6	1 viol.	✓ Clean	`CS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(Cl)cc3c2N2CCC(C#…`
CHEMBL1324679	P00352	7.80	343.4 Da LogP 2.16 TPSA 77.1	✓ Ro5	✓ Clean	`CN(C)C(=O)CSc1nnc(-c2ccncc2)n1Cc1ccco1`
CHEMBL1471745	P00352	7.80	261.4 Da LogP 3.14 TPSA 29.5	✓ Ro5	✓ Clean	`CCOc1ccc(C(=O)CCN2CCCCC2)cc1`
CHEMBL1514398	P00352	7.80	489.6 Da LogP 3.23 TPSA 100.2	✓ Ro5	✓ Clean	`CO[C@@H]1COC(=O)CCC[C@@H](C)[C@H](OC)COC(=O)[C@…`
CHEMBL1526262	P00352	7.80	340.3 Da LogP 4.41 TPSA 64.4	✓ Ro5	✓ Clean	`Cc1ccccc1OCCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-]`
CHEMBL1539436	P00352	7.80	401.5 Da LogP 2.47 TPSA 95.6	✓ Ro5	✓ Clean	`CNC(=O)c1ccccc1NC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1`
CHEMBL275742	P00352	7.80	259.3 Da LogP 2.58 TPSA 41.5	✓ Ro5	✓ Clean	`CC(C)NC[C@@H](O)COc1cccc2ccccc12`
CHEMBL4209616	P00352	7.80	496.5 Da LogP 3.45 TPSA 94.4	✓ Ro5	✓ Clean	`CS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2-c2ccc(C3…`
CHEMBL1341327	P00352	7.77	470.5 Da LogP 3.43 TPSA 87.2	✓ Ro5	✓ Clean	`COc1ccc(S(=O)(=O)c2cnc3ccc(OC)cc3c2N2CCC3(CC2)O…`
CHEMBL4204849	P00352	7.77	456.6 Da LogP 4.21 TPSA 77.3	✓ Ro5	✓ Clean	`N#CC1(c2ccc(-c3c(C(=O)N4CCN(C(=O)C5CC5)CC4)cnc4…`
CHEMBL4214428	P00352	7.77	437.6 Da LogP 3.12 TPSA 80.5	✓ Ro5	✓ Clean	`CC1(C#N)CCN(c2c(C(=O)N3CCN(C(=O)C4CC4)CC3)cnc3c…`
CHEMBL1429775	P00352	7.75	359.9 Da LogP 3.51 TPSA 38.8	✓ Ro5	✓ Clean	`Cl.O=C(CCN1CCc2ccccc2C1)c1ccc2c(c1)OCCO2`
CHEMBL1507462	P00352	7.75	308.4 Da LogP 2.95 TPSA 49.4	✓ Ro5	✓ Clean	`O=C(CN1CCCC1)Nc1ccccc1C(=O)c1ccccc1`
CHEMBL4209231	P00352	7.75	536.6 Da LogP 2.75 TPSA 90.9	1 viol.	✓ Clean	`CS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2N2CCC3(CC…`
WI5	P00352	7.75	426.5 Da LogP 4.60 TPSA 43.7	✓ Ro5	✓ Clean	`Cc1c(c2cccc3c2n1[C@@H](CO3)CN4CCOCC4)C(=O)c5ccc…`
CHEMBL1594492	P00352	7.72	364.3 Da LogP 3.33 TPSA 62.7	✓ Ro5	✓ Clean	`CC(C)OCCCN=C(S)NNC(=O)c1ccc(Cl)c(Cl)c1`
CHEMBL4203770	P00352	7.72	468.5 Da LogP 2.41 TPSA 75.2	✓ Ro5	✓ Clean	`O=C(c1cnc2ccc(F)cc2c1N1CCC2(CC1)OCCO2)N1CCN(C(=…`
CHEMBL4210851	P00352	7.72	478.6 Da LogP 4.62 TPSA 56.8	✓ Ro5	✓ Clean	`O=C(c1cnc2ccc(F)cc2c1N1CCC2(CCCCC2)CC1)N1CCN(C(…`
CHEMBL4216402	P00352	7.72	480.6 Da LogP 2.28 TPSA 84.4	✓ Ro5	✓ Clean	`COc1ccc2ncc(C(=O)N3CCN(C(=O)C4CC4)CC3)c(N3CCC4(…`
CHEMBL120563	P00352	7.70	240.4 Da LogP 2.06 TPSA 6.5	✓ Ro5	✓ Clean	`CN(C)C(=S)SSC(=S)N(C)C`
CHEMBL1364014	P00352	7.70	374.8 Da LogP 4.64 TPSA 68.3	✓ Ro5	✓ Clean	`Cc1ccc(S(=O)(=O)Nc2cccnc2Oc2ccc(Cl)cc2)cc1`
CHEMBL1388301	P00352	7.70	307.4 Da LogP 2.70 TPSA 65.0	✓ Ro5	✓ Clean	`CCOC(=O)CSc1nnc2c(n1)C1(C)CCC2C1(C)C`
CHEMBL1480935	P00352	7.70	261.3 Da LogP 1.48 TPSA 63.7	✓ Ro5	✓ Clean	`Cc1cccc2c1N(CC(=O)OC(C)C)C(=O)C2=O`
CHEMBL3212784	P00352	7.70	232.3 Da LogP 2.49 TPSA 41.5	✓ Ro5	✓ Clean	`CC1(C)C2CC=C(/C=N/NC(=O)C3CC3)C1C2`
CHEMBL4210133	P00352	7.70	466.6 Da LogP 3.24 TPSA 94.4	✓ Ro5	✓ Clean	`CS(=O)(=O)N1CCN(C(=O)c2cnc3ccsc3c2-c2ccc(C3(C#N…`
CHEMBL445719	P00352	7.70	260.3 Da LogP 1.08 TPSA 57.7	✓ Ro5	✓ Clean	`CCN(CC)C(=O)CN1C(=O)C(=O)c2ccccc21`
CHEMBL567622	P00352	7.70	249.3 Da LogP 2.78 TPSA 37.4	✓ Ro5	✓ Clean	`O=C1C=CC(=O)N1c1cccc(-c2ccccc2)c1`

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
ZINC1073236208	1.000	286.4 Da LogP 4.09 TPSA 34.1	✓ Ro5	✓ Clean	`C[C@@]12CCC(=O)C=C1CC[C@@H]1[C@H]2CC[C@@]2(C)C(…`
ZINC1075482	1.000	384.4 Da LogP 0.27 TPSA 96.6	✓ Ro5	✓ Clean	`O=c1c2cc3c(=O)n(C[C@H]4CCCO4)c(=O)c3cc2c(=O)n1C…`
ZINC1075487	1.000	384.4 Da LogP 0.27 TPSA 96.6	✓ Ro5	✓ Clean	`O=c1c2cc3c(=O)n(C[C@@H]4CCCO4)c(=O)c3cc2c(=O)n1…`
ZINC120294	1.000	286.4 Da LogP 4.09 TPSA 34.1	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C…`
ZINC12385735	1.000	384.9 Da LogP 3.49 TPSA 41.4	✓ Ro5	✓ Clean	`CCn1cc([C@@H]2C[C@H]3CN(Cc4cccc(Cl)c4)C(=O)[C@]…`
ZINC12563645	1.000	373.4 Da LogP 0.46 TPSA 74.3	✓ Ro5	✓ Clean	`Cn1c(=O)c2c(nc(N3CCOCC3)n2Cc2ccccc2F)n(C)c1=O`
ZINC12612383	1.000	402.5 Da LogP 3.74 TPSA 42.0	✓ Ro5	✓ Clean	`COc1ccc2c(c1)C=C([C@@H]1C[C@H]3CN(c4ccccc4)C(=O…`
ZINC1296322	1.000	333.8 Da LogP 3.30 TPSA 56.0	✓ Ro5	✓ Clean	`Fc1cccc(Cl)c1/C=N/n1c(S)nnc1-c1cccnc1`
ZINC1385105	1.000	242.2 Da LogP 3.10 TPSA 15.3	✓ Ro5	✓ Clean	`FC(F)(F)c1ccc2c(c1)N1CCC[C@H]1CN2`
ZINC1385106	1.000	242.2 Da LogP 3.10 TPSA 15.3	✓ Ro5	✓ Clean	`FC(F)(F)c1ccc2c(c1)N1CCC[C@@H]1CN2`
ZINC142862208	1.000	270.3 Da LogP 4.67 TPSA 17.3	✓ Ro5	✓ Clean	`c1ccc(-c2ccc3nc(-c4ccccc4)cn3c2)cc1`
ZINC1657402	1.000	237.3 Da LogP 2.42 TPSA 37.4	✓ Ro5	✓ Clean	`O=C1C(=O)N(Cc2ccccc2)c2ccccc21`
ZINC17146518	1.000	286.4 Da LogP 4.09 TPSA 34.1	✓ Ro5	✓ Clean	`C[C@@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CCC(=O)[C@]3(…`
ZINC17146522	1.000	286.4 Da LogP 4.09 TPSA 34.1	✓ Ro5	✓ Clean	`C[C@@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)C…`
ZINC1793680	1.000	217.3 Da LogP 2.41 TPSA 37.4	✓ Ro5	✓ Clean	`CCCCCN1C(=O)C(=O)c2ccccc21`
ZINC18085176	1.000	384.4 Da LogP 0.27 TPSA 96.6	✓ Ro5	✓ Clean	`O=c1c2cc3c(=O)n(C[C@H]4CCCO4)c(=O)c3cc2c(=O)n1C…`
ZINC183610	1.000	341.4 Da LogP 3.80 TPSA 67.6	✓ Ro5	Alert	`CCN(CC)c1ccc([C@H]2NC[C@@H](c3ccc([N+](=O)[O-])…`
ZINC183612	1.000	341.4 Da LogP 3.80 TPSA 67.6	✓ Ro5	Alert	`CCN(CC)c1ccc([C@@H]2NC[C@@H](c3ccc([N+](=O)[O-]…`
ZINC183614	1.000	341.4 Da LogP 3.80 TPSA 67.6	✓ Ro5	Alert	`CCN(CC)c1ccc([C@H]2NC[C@H](c3ccc([N+](=O)[O-])c…`
ZINC183616	1.000	341.4 Da LogP 3.80 TPSA 67.6	✓ Ro5	Alert	`CCN(CC)c1ccc([C@@H]2NC[C@H](c3ccc([N+](=O)[O-])…`
ZINC1846309	1.000	223.2 Da LogP -0.38 TPSA 106.9	✓ Ro5	✓ Clean	`O=C(O)[C@H]1C[C@@H](CP(=O)(O)O)CCN1`
ZINC19074752	1.000	359.5 Da LogP 4.46 TPSA 58.7	✓ Ro5	✓ Clean	`N#CCSc1nc2sc3c(c2c(=O)n1C1CCCCC1)CCCC3`
ZINC2046798	1.000	286.4 Da LogP 4.09 TPSA 34.1	✓ Ro5	✓ Clean	`C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)C(…`
ZINC2122814	1.000	286.4 Da LogP 4.09 TPSA 34.1	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@]43C)[C@H…`
ZINC2276110	1.000	306.1 Da LogP 3.72 TPSA 37.4	✓ Ro5	✓ Clean	`O=C1C(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccccc21`
ZINC2276591	1.000	291.4 Da LogP 2.82 TPSA 58.7	✓ Ro5	✓ Clean	`C=CCn1c(SCC#N)nc2sc(CC)cc2c1=O`
ZINC242958	1.000	212.2 Da LogP 2.63 TPSA 37.3	✓ Ro5	✓ Clean	`CC(C)CC[P@@](=O)(O)c1ccccc1`
ZINC253532761	1.000	286.4 Da LogP 4.09 TPSA 34.1	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@…`
ZINC25783468	1.000	426.5 Da LogP 4.60 TPSA 43.7	✓ Ro5	✓ Clean	`Cc1c(C(=O)c2cccc3ccccc23)c2cccc3c2n1[C@H](CN1CC…`
ZINC28766051	1.000	426.5 Da LogP 4.60 TPSA 43.7	✓ Ro5	✓ Clean	`Cc1c(C(=O)c2cccc3ccccc23)c2cccc3c2n1[C@@H](CN1C…`
ZINC2962002	1.000	431.6 Da LogP 3.75 TPSA 64.4	✓ Ro5	✓ Clean	`CCOC(=O)CSc1nc2c(sc3ccccc32)c(=O)n1CCCN1CCCC1`
ZINC333360	1.000	206.3 Da LogP 1.42 TPSA 35.5	✓ Ro5	✓ Clean	`CN1C(=S)S[C@@](C)(NO)C1(C)C`
ZINC333363	1.000	206.3 Da LogP 1.42 TPSA 35.5	✓ Ro5	✓ Clean	`CN1C(=S)S[C@](C)(NO)C1(C)C`
ZINC3871562	1.000	286.4 Da LogP 4.09 TPSA 34.1	✓ Ro5	✓ Clean	`C[C@@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)C…`
ZINC4081961	1.000	286.4 Da LogP 4.09 TPSA 34.1	✓ Ro5	✓ Clean	`C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@…`
ZINC4081965	1.000	286.4 Da LogP 4.09 TPSA 34.1	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C…`
ZINC4217444	1.000	223.2 Da LogP -0.38 TPSA 106.9	✓ Ro5	✓ Clean	`O=C(O)[C@@H]1C[C@H](CP(=O)(O)O)CCN1`
ZINC4245504	1.000	203.3 Da LogP 2.80 TPSA 20.3	✓ Ro5	✓ Clean	`Cc1cc(C=O)ccc1N1CCCCC1`
ZINC4428526	1.000	286.4 Da LogP 4.09 TPSA 34.1	✓ Ro5	✓ Clean	`C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@…`
ZINC4521155	1.000	286.4 Da LogP 4.09 TPSA 34.1	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@…`
ZINC4534097	1.000	286.4 Da LogP 4.09 TPSA 34.1	✓ Ro5	✓ Clean	`C[C@@]12CCC(=O)C=C1CC[C@H]1[C@H]2CC[C@@]2(C)C(=…`
ZINC4758892	1.000	286.4 Da LogP 4.09 TPSA 34.1	✓ Ro5	✓ Clean	`C[C@@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C…`
ZINC517085	1.000	312.4 Da LogP 2.96 TPSA 66.0	✓ Ro5	✓ Clean	`COc1ccc(-c2nnc(SCc3ccccc3)n2N)cc1`
ZINC522492	1.000	249.3 Da LogP 2.78 TPSA 37.4	✓ Ro5	✓ Clean	`O=C1C=CC(=O)N1c1cccc(-c2ccccc2)c1`
ZINC56654	1.000	260.2 Da LogP 2.86 TPSA 61.8	✓ Ro5	✓ Clean	`COc1c2occc2c(OC)c2c(=O)cc(C)oc12`
ZINC5881455	1.000	286.4 Da LogP 4.09 TPSA 34.1	✓ Ro5	✓ Clean	`C[C@@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C…`
ZINC8828622	1.000	236.4 Da LogP 3.41 TPSA 24.4	✓ Ro5	✓ Clean	`SC1=NC2=C(CCCC2)C2(CCCCC2)N1`
ZINC95209	1.000	242.3 Da LogP 3.77 TPSA 43.4	✓ Ro5	✓ Clean	`Cc1oc2cc3oc(=O)c(C)c(C)c3cc2c1C`
ZINC95218	1.000	254.3 Da LogP 3.64 TPSA 43.4	✓ Ro5	✓ Clean	`Cc1oc2cc3oc(=O)c4c(c3cc2c1C)CCC4`
ZINC95245	1.000	270.3 Da LogP 4.42 TPSA 43.4	✓ Ro5	✓ Clean	`CCCc1c(C)c2cc3c(C)c(C)oc3cc2oc1=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.