Protein profile

PA4189

aldehyde dehydrogenase

Genome: NC_002516.2

Gene: PA4189 Structure source: Experimental + AlphaFold UniProt Q9HWJ2

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Amino acids 496

Annotations 5

Features 15

PDB binders 14

Druggability 0.63

Overview

Basic information about this protein and its source genome.

Accession: PA4189
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA4189
Status: annotated
Amino acids: 496
Structure source: Experimental + AlphaFold

1.2.1.-

GO:0004030 Catalysis of the reaction: an aldehyde + NAD(P)+ + H2O = an acid + NAD(P)H + H+. GO:0000166 Binding to a nucleotide, any compound consisting of a nucleoside that is esterified with (ortho)phosphate or an oligophosphate at any hydroxyl group on the ribose or deoxyribose. 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 (%): 48.293
Human E-value: 1.6599999999999994e-54
Gut microbiome off-target: hit
Essential (DEG): Y
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 0.63

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 4 GO

Enzyme Commission (EC)

1.2.1.-

Gene Ontology (GO)

GO:0004030 Catalysis of the reaction: an aldehyde + NAD(P)+ + H2O = an acid + NAD(P)H + H+.
GO:0000166 Binding to a nucleotide, any compound consisting of a nucleoside that is esterified with (ortho)phosphate or an oligophosphate at any hydroxyl group on the ribose or deoxyribose.
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
271	459	Gene3D	G3DSA:3.40.309.10	Aldehyde Dehydrogenase; Chain A, domain 2
271	459	InterPro	IPR016163	Aldehyde dehydrogenase, C-terminal
35	493	CDD	cd07112	ALDH_GABALDH-PuuC
296	307	ProSitePatterns	PS00070	Aldehyde dehydrogenases cysteine active site.
296	307	InterPro	IPR016160	Aldehyde dehydrogenase, cysteine active site
32	491	Pfam	PF00171	Aldehyde dehydrogenase family
32	491	InterPro	IPR015590	Aldehyde dehydrogenase domain
267	274	ProSitePatterns	PS00687	Aldehyde dehydrogenases glutamic acid active site.
267	274	InterPro	IPR029510	Aldehyde dehydrogenase, glutamic acid active site
14	492	PANTHER	PTHR11699	ALDEHYDE DEHYDROGENASE-RELATED
33	280	FunFam	G3DSA:3.40.605.10:FF:000001	Aldehyde dehydrogenase 1
16	494	SUPERFAMILY	SSF53720	ALDH-like
16	494	InterPro	IPR016161	Aldehyde/histidinol dehydrogenase
24	490	Gene3D	G3DSA:3.40.605.10	Aldehyde Dehydrogenase; Chain A, domain 1
24	490	InterPro	IPR016162	Aldehyde dehydrogenase, N-terminal

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

1 + 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 7UYY	X-ray	2.70 Å	A,B	100.0% 1-496	PDBe RCSB PDBj File	Viewing
AlphaFold PA4189	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
1				0.63

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	28.31	0.924
2	7.52	0.396
3	3.55	0.131
4	1.69	0.029
5	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
2				0.587
1				0.313
3				0.309

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.

164 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
2NO	4FQF	P05091	46.0 Da LogP 0.10 TPSA 49.3	✓ Ro5	✓ Clean	`N(=O)[O]`
3AK	4KWF	P05091	237.3 Da LogP 2.42 TPSA 37.4	✓ Ro5	✓ Clean	`c1ccc(cc1)CN2c3ccccc3C(=O)C2=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`
A5Y	6DUM	P00352	408.5 Da LogP 3.58 TPSA 61.9	✓ Ro5	✓ Clean	`c1ccc(cc1)N2C(=O)c3cn(nc3N=C2SCc4cccc(c4)F)C5CO…`
BTB	4FR8	P05091	209.2 Da LogP -3.01 TPSA 104.4	✓ Ro5	✓ Clean	`C(CO)N(CCO)C(CO)(CO)CO`
BXB	3INJ	P05091	324.2 Da LogP 3.65 TPSA 47.6	✓ Ro5	✓ Clean	`c1cc(c(c(c1)Cl)C(=O)NCc2ccc3c(c2)OCO3)Cl`
CRD	1O01	P05091	70.1 Da LogP 0.76 TPSA 17.1	✓ Ro5	✓ Clean	`C\C=C\C=O`
I3E	3SZ9	P05091	162.2 Da LogP 2.84 TPSA 17.1	✓ Ro5	✓ Clean	`CCc1ccc(cc1)C(=O)CC`
IAC	5IUW	Q88BC5	175.2 Da LogP 1.79 TPSA 53.1	✓ Ro5	✓ Clean	`c1ccc2c(c1)c(c[nH]2)CC(=O)O`
K9P	5AC2	P00352	297.4 Da LogP 4.58 TPSA 40.5	✓ Ro5	✓ Clean	`CCCCCC(=O)N1C[C@H](c2c1cc(c3c2cccc3)O)C`
TNG	4FR8	P05091	227.1 Da LogP -1.02 TPSA 157.1	✓ Ro5	✓ Clean	`C(C(CO[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-]`
TOE	6B4R	Q9HTP2	164.2 Da LogP -0.34 TPSA 47.9	✓ Ro5	✓ Clean	`COCCOCCOCCO`
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
CHEMBL3660752	P05091	8.64	591.7 Da LogP 4.04 TPSA 126.2	1 viol.	✓ Clean	`CN(C(=O)OC(C)(C)C)C1(C(=O)N2CC(C#Cc3ccc4c(=O)c(…`
CHEMBL113123	P05091	8.52	438.5 Da LogP 6.14 TPSA 97.0	1 viol.	✓ Clean	`O=C(O)CCCCCCCCCCOc1ccc2c(=O)c(-c3ccc(O)cc3)coc2…`
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`
CHEMBL112696	P05091	8.40	424.5 Da LogP 5.75 TPSA 97.0	1 viol.	✓ Clean	`O=C(O)CCCCCCCCCOc1ccc2c(=O)c(-c3ccc(O)cc3)coc2c1`
CHEMBL3660748	P05091	8.40	476.6 Da LogP 3.44 TPSA 96.7	✓ Ro5	✓ Clean	`CS(=O)(=O)Nc1ccc(-c2coc3cc(C#CC4CN(C(=O)C5CCC5)…`
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`
CHEMBL3660728	P05091	8.30	462.5 Da LogP 3.05 TPSA 96.7	✓ Ro5	✓ Clean	`CS(=O)(=O)Nc1ccc(-c2coc3cc(C#CC4CN(C(=O)C5CC5)C…`
CHEMBL3660742	P05091	8.30	506.6 Da LogP 2.80 TPSA 116.9	1 viol.	✓ Clean	`CC1(O)CC(C(=O)N2CC(C#Cc3ccc4c(=O)c(-c5ccc(NS(C)…`
CHEMBL3660747	P05091	8.30	498.5 Da LogP 3.30 TPSA 96.7	✓ Ro5	✓ Clean	`CS(=O)(=O)Nc1ccc(-c2coc3cc(C#CC4CN(C(=O)C5CC5(F…`
CHEMBL3660751	P05091	8.30	577.7 Da LogP 3.70 TPSA 135.0	1 viol.	✓ Clean	`CC(C)(C)OC(=O)NC1(C(=O)N2CC(C#Cc3ccc4c(=O)c(-c5…`
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`
CHEMBL3660739	P05091	8.22	512.5 Da LogP 3.69 TPSA 96.7	1 viol.	✓ Clean	`CS(=O)(=O)Nc1ccc(-c2coc3cc(C#CC4CN(C(=O)C5CC(F)…`
CHEMBL3660744	P05091	8.22	492.6 Da LogP 2.68 TPSA 105.9	✓ Ro5	✓ Clean	`CC1(C(=O)N2CC(C#Cc3ccc4c(=O)c(-c5ccc(NS(C)(=O)=…`
CHEMBL3660749	P05091	8.22	476.6 Da LogP 3.44 TPSA 96.7	✓ Ro5	✓ Clean	`CC1(C(=O)N2CC(C#Cc3ccc4c(=O)c(-c5ccc(NS(C)(=O)=…`
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)…`
CHEMBL3660730	P05091	8.19	490.6 Da LogP 3.83 TPSA 96.7	✓ Ro5	✓ Clean	`CS(=O)(=O)Nc1ccc(-c2coc3cc(C#CC4CCN(C(=O)C5CC5)…`
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`
CHEMBL3660732	P05091	8.15	447.5 Da LogP 4.01 TPSA 94.2	✓ Ro5	✓ Clean	`CC(C)n1cncc1C#Cc1ccc2c(=O)c(-c3ccc(NS(C)(=O)=O)…`
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…`
CHEMBL3660738	P05091	8.10	480.5 Da LogP 2.68 TPSA 105.9	✓ Ro5	✓ Clean	`COCCC(=O)N1CC(C#Cc2ccc3c(=O)c(-c4ccc(NS(C)(=O)=…`
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…`
CHEMBL112007	P05091	8.05	382.4 Da LogP 4.58 TPSA 97.0	✓ Ro5	✓ Clean	`O=C(O)CCCCCCOc1ccc2c(=O)c(-c3ccc(O)cc3)coc2c1`
CHEMBL113640	P05091	8.05	368.4 Da LogP 4.19 TPSA 97.0	✓ Ro5	✓ Clean	`O=C(O)CCCCCOc1ccc2c(=O)c(-c3ccc(O)cc3)coc2c1`
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…`
CHEMBL3660726	P05091	8.05	494.6 Da LogP 4.05 TPSA 105.9	✓ Ro5	✓ Clean	`CC(C)(C)OC(=O)N1CC(C#Cc2ccc3c(=O)c(-c4ccc(NS(C)…`
CHEMBL3660727	P05091	8.05	432.5 Da LogP 2.92 TPSA 109.2	✓ Ro5	✓ Clean	`CS(=O)(=O)Nc1ccc(-c2coc3cc(C#Cc4cc[nH]c(=O)c4)c…`
CHEMBL3660735	P05091	8.05	506.6 Da LogP 4.19 TPSA 105.9	1 viol.	✓ Clean	`CS(=O)(=O)Nc1ccc(-c2coc3cc(C#CC4CN(C(=O)OC5CCCC…`
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`
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(…`
CHEMBL3660731	P05091	7.82	433.5 Da LogP 3.27 TPSA 94.2	✓ Ro5	✓ Clean	`Cc1ncc(C#Cc2ccc3c(=O)c(-c4ccc(NS(C)(=O)=O)cc4)c…`
CHEMBL3660741	P05091	7.82	452.5 Da LogP 1.63 TPSA 116.9	✓ Ro5	✓ Clean	`CS(=O)(=O)Nc1ccc(-c2coc3cc(C#CC4CN(C(=O)CO)C4)c…`
CHEMBL3660745	P05091	7.82	466.5 Da LogP 2.02 TPSA 116.9	✓ Ro5	✓ Clean	`CC(O)C(=O)N1CC(C#Cc2ccc3c(=O)c(-c4ccc(NS(C)(=O)…`
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`
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-]`
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…`

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…`
ZINC12374721	1.000	416.4 Da LogP 0.34 TPSA 149.8	✓ Ro5	✓ Clean	`O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@@H](CO)[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@]…`
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`
ZINC13424748	1.000	416.4 Da LogP 0.34 TPSA 149.8	✓ Ro5	✓ Clean	`O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO)[C@…`
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`
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`
ZINC1857536740	1.000	416.4 Da LogP 0.34 TPSA 149.8	✓ Ro5	✓ Clean	`O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO)[C@…`
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`
ZINC43465480	1.000	416.4 Da LogP 0.34 TPSA 149.8	✓ Ro5	✓ Clean	`O=c1c(-c2ccc(O)cc2)coc2cc(O[C@H]3O[C@H](CO)[C@H…`
ZINC4349762	1.000	416.4 Da LogP 0.34 TPSA 149.8	✓ Ro5	✓ Clean	`O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@@H](CO)[C…`
ZINC4349768	1.000	416.4 Da LogP 0.34 TPSA 149.8	✓ Ro5	✓ Clean	`O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO)[C@…`
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`

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.