Protein profile

PA1984

NAD+ dependent aldehyde dehydrogenase ExaC

Genome: NC_002516.2

Gene: PA1984 exaC Structure source: Experimental + AlphaFold UniProt Q9I2C4

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Amino acids 506

Annotations 4

Features 16

PDB binders 10

Druggability 0.822

Overview

Basic information about this protein and its source genome.

Accession: PA1984
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA1984 exaC
Status: annotated
Amino acids: 506
Structure source: Experimental + AlphaFold

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: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. 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.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 45.455
Human E-value: 3.24e-08
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 0.822

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

4 GO

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: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.
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.

Sequence Features

Domain/signature hits from InterPro and related databases.

16 records

Show feature table

Start	End	DB	Term	Name
12	497	SUPERFAMILY	SSF53720	ALDH-like
12	497	InterPro	IPR016161	Aldehyde/histidinol dehydrogenase
261	268	ProSitePatterns	PS00687	Aldehyde dehydrogenases glutamic acid active site.
261	268	InterPro	IPR029510	Aldehyde dehydrogenase, glutamic acid active site
31	274	FunFam	G3DSA:3.40.605.10:FF:000001	Aldehyde dehydrogenase 1
265	463	FunFam	G3DSA:3.40.309.10:FF:000012	Betaine aldehyde dehydrogenase
25	492	Gene3D	G3DSA:3.40.605.10	Aldehyde Dehydrogenase; Chain A, domain 1
25	492	InterPro	IPR016162	Aldehyde dehydrogenase, N-terminal
265	467	Gene3D	G3DSA:3.40.309.10	Aldehyde Dehydrogenase; Chain A, domain 2
265	467	InterPro	IPR016163	Aldehyde dehydrogenase, C-terminal
11	506	PANTHER	PTHR43111	ALDEHYDE DEHYDROGENASE B-RELATED
294	305	ProSitePatterns	PS00070	Aldehyde dehydrogenases cysteine active site.
294	305	InterPro	IPR016160	Aldehyde dehydrogenase, cysteine active site
34	493	Pfam	PF00171	Aldehyde dehydrogenase family
34	493	InterPro	IPR015590	Aldehyde dehydrogenase domain
19	498	CDD	cd07559	ALDH_ACDHII_AcoD-like

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 9KOI	X-ray	2.40 Å	A,B	100.0% 1-506	PDBe RCSB PDBj File	Viewing
PDB 9KOK	X-ray	2.40 Å	A,B	100.0% 1-506	PDBe RCSB PDBj File	Loaded
AlphaFold PA1984	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				0.822

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	25.42	0.906
2	6.27	0.314
3	4.6	0.199
4	3.47	0.126
5	2.96	0.095

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				0.81

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
1KA	4I9B	Q56R04	104.1 Da LogP -0.81 TPSA 46.5	✓ Ro5	✓ Clean	`C(COCC=O)O`
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`
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`
CQY	6B5G	O94788	430.5 Da LogP 3.62 TPSA 79.2	✓ Ro5	✓ Clean	`CCOc1ccsc1C(=O)N2CCN(CC2)c3ccc(c(c3)N4CCCC4)[N+…`
CRD	1O01	P05091	70.1 Da LogP 0.76 TPSA 17.1	✓ Ro5	✓ Clean	`C\C=C\C=O`
CU4	6B5H	O94788	460.5 Da LogP 4.21 TPSA 104.8	✓ Ro5	✓ Clean	`CS(=O)(=O)c1ccc(cc1)c2c(cn(n2)c3ccc(cc3)C#N)C(=…`
I3E	3SZ9	P05091	162.2 Da LogP 2.84 TPSA 17.1	✓ Ro5	✓ Clean	`CCc1ccc(cc1)C(=O)CC`
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-]`

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…`
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)…`
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…`
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)=…`
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)…`
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)…`
DWT	P30837	8.14	503.5 Da LogP 5.75 TPSA 97.6	2 viol.	✓ Clean	`Cc1ccc(cc1Nc2c3cn(nc3nc(n2)c4cccnc4)C)C(=O)Nc5c…`
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)=…`
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`
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…`
DXH	P30837	8.03	503.5 Da LogP 5.75 TPSA 97.6	2 viol.	✓ Clean	`Cc1ccc(cc1Nc2c3cnn(c3nc(n2)c4cccnc4)C)C(=O)Nc5c…`
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)…`
CHEMBL3660743	P05091	7.80	480.5 Da LogP 2.41 TPSA 116.9	✓ Ro5	✓ Clean	`CC(C)(O)C(=O)N1CC(C#Cc2ccc3c(=O)c(-c4ccc(NS(C)(…`
CHEMBL3660722	P05091	7.68	416.5 Da LogP 3.63 TPSA 89.3	✓ Ro5	✓ Clean	`CS(=O)(=O)Nc1ccc(-c2coc3cc(C#Cc4cccnc4)ccc3c2=O…`
CHEMBL4849586	O94788	7.68	405.5 Da LogP 3.40 TPSA 74.8	✓ Ro5	✓ Clean	`CC(Sc1nc2nn(C3COC3)cc2c(=O)n1-c1ccccc1)c1ccccn1`
CHEMBL3667538	P05091	7.64	352.8 Da LogP 3.93 TPSA 62.0	✓ Ro5	✓ Clean	`Cc1cccc(Cl)c1C(=O)NCc1ccc(-c2cc[nH]c(=O)c2)cc1`
CHEMBL3667541	P05091	7.64	374.8 Da LogP 3.90 TPSA 62.0	✓ Ro5	✓ Clean	`O=C(NCc1ccc(-c2cc[nH]c(=O)c2)cc1)c1c(F)ccc(F)c1…`
CHEMBL3667547	P05091	7.60	391.2 Da LogP 4.42 TPSA 62.0	✓ Ro5	✓ Clean	`O=C(NCc1ccc(-c2cc(=O)[nH]cc2F)cc1)c1c(Cl)cccc1Cl`
CHEMBL5723324	P30837	7.52	492.0 Da LogP 5.61 TPSA 74.6	1 viol.	✓ Clean	`COc1cc(Cl)ccc1C1=CN(c2ccc(-c3ccccc3OC)cc2)C2=NC…`
CHEMBL3660746	P05091	7.46	519.6 Da LogP 2.98 TPSA 99.9	1 viol.	✓ Clean	`CN1CCC(C(=O)N2CC(C#Cc3ccc4c(=O)c(-c5ccc(NS(C)(=…`
CHEMBL114083	P05091	7.40	386.4 Da LogP 2.57 TPSA 98.4	✓ Ro5	✓ Clean	`O=c1c(-c2ccc(O)cc2)coc2cc(OCCOCCOCCO)ccc12`
CHEMBL114397	P05091	7.40	396.4 Da LogP 4.97 TPSA 97.0	✓ Ro5	✓ Clean	`O=C(O)CCCCCCCOc1ccc2c(=O)c(-c3ccc(O)cc3)coc2c1`
CHEMBL115092	P05091	7.40	282.3 Da LogP 3.56 TPSA 59.7	✓ Ro5	✓ Clean	`CCOc1ccc2c(=O)c(-c3ccc(O)cc3)coc2c1`
CHEMBL486422	P05091	7.40	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@…`
CHEMBL4876602	O94788	7.40	362.5 Da LogP 3.97 TPSA 52.7	✓ Ro5	✓ Clean	`C[C@@H](Sc1nc2c(cnn2C)c(=O)n1-c1ccccc1)c1ccccc1`
CHEMBL3660736	P05091	7.37	423.5 Da LogP 3.61 TPSA 85.6	✓ Ro5	✓ Clean	`CS(=O)(=O)Nc1ccc(-c2coc3cc(C#CC4CCOCC4)ccc3c2=O…`
CHEMBL3660716	P05091	7.33	383.4 Da LogP 2.83 TPSA 85.6	✓ Ro5	✓ Clean	`COCC#Cc1ccc2c(=O)c(-c3ccc(NS(C)(=O)=O)cc3)coc2c1`
CHEMBL3128207	P05091	7.30	330.2 Da LogP 3.22 TPSA 37.4	✓ Ro5	✓ Clean	`O=C1C(=O)N(CCc2ccccc2)c2ccc(Br)cc21`
CHEMBL3660712	P05091	7.24	379.4 Da LogP 3.59 TPSA 76.4	✓ Ro5	✓ Clean	`CS(=O)(=O)Nc1ccc(-c2coc3cc(C#CC4CC4)ccc3c2=O)cc1`
CHEMBL3660721	P05091	7.24	417.4 Da LogP 3.02 TPSA 102.2	✓ Ro5	✓ Clean	`CS(=O)(=O)Nc1ccc(-c2coc3cc(C#Cc4cncnc4)ccc3c2=O…`
CHEMBL4846203	O94788	7.24	405.5 Da LogP 3.40 TPSA 74.8	✓ Ro5	✓ Clean	`CC(Sc1nc2nn(C3COC3)cc2c(=O)n1-c1ccccc1)c1cccnc1`
CHEMBL3667535	P05091	7.20	447.3 Da LogP 4.30 TPSA 80.4	✓ Ro5	✓ Clean	`COCCOc1cc(Cl)c(C(=O)NCc2ccc(-c3cc[nH]c(=O)c3)cc…`
CHEMBL4875157	O94788	7.20	363.4 Da LogP 3.37 TPSA 65.6	✓ Ro5	✓ Clean	`CC(Sc1nc2c(cnn2C)c(=O)n1-c1ccccc1)c1ccccn1`
CHEMBL3660740	P05091	7.19	493.6 Da LogP 2.59 TPSA 99.9	✓ Ro5	✓ Clean	`CN(C)CCC(=O)N1CC(C#Cc2ccc3c(=O)c(-c4ccc(NS(C)(=…`
CHEMBL4286209	O94788	7.19	367.4 Da LogP 6.89 TPSA 17.1	1 viol.	✓ Clean	`CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)C(Cl)Cl)C(C)(…`
CHEMBL4847114	O94788	7.19	404.5 Da LogP 4.01 TPSA 61.9	✓ Ro5	✓ Clean	`CC(Sc1nc2nn(C3COC3)cc2c(=O)n1-c1ccccc1)c1ccccc1`
CHEMBL113113	P05091	7.16	298.3 Da LogP 2.54 TPSA 79.9	✓ Ro5	✓ Clean	`O=c1c(-c2ccc(O)cc2)coc2cc(OCCO)ccc12`
CHEMBL115109	P05091	7.10	296.3 Da LogP 3.95 TPSA 59.7	✓ Ro5	✓ Clean	`CC(C)Oc1ccc2c(=O)c(-c3ccc(O)cc3)coc2c1`
CHEMBL4859904	O94788	7.10	418.5 Da LogP 4.08 TPSA 61.9	✓ Ro5	✓ Clean	`CC(Sc1nc2nn(CC3COC3)cc2c(=O)n1-c1ccccc1)c1ccccc1`
CHEMBL1562069	P30837	7.07	256.3 Da LogP 4.11 TPSA 43.4	✓ Ro5	✓ Clean	`CCCc1cc(=O)oc2cc3oc(C)c(C)c3cc12`
CHEMBL3660725	P05091	7.07	522.6 Da LogP 4.83 TPSA 105.9	1 viol.	✓ Clean	`CC(C)(C)OC(=O)N1CCC(C#Cc2ccc3c(=O)c(-c4ccc(NS(C…`
CHEMBL3660719	P05091	7.05	416.5 Da LogP 3.63 TPSA 89.3	✓ Ro5	✓ Clean	`CS(=O)(=O)Nc1ccc(-c2coc3cc(C#Cc4ccccn4)ccc3c2=O…`
CHEMBL4855442	O94788	7.05	363.4 Da LogP 3.37 TPSA 65.6	✓ Ro5	✓ Clean	`CC(Sc1nc2c(cnn2C)c(=O)n1-c1ccccc1)c1cccnc1`
CHEMBL3660723	P05091	7.02	409.5 Da LogP 3.36 TPSA 85.6	✓ Ro5	✓ Clean	`COCC#Cc1ccc2c(=O)c(-c3ccc(NS(=O)(=O)C4CC4)cc3)c…`
CHEMBL3660733	P05091	7.02	419.5 Da LogP 2.96 TPSA 94.2	✓ Ro5	✓ Clean	`Cn1cnc(C#Cc2ccc3c(=O)c(-c4ccc(NS(C)(=O)=O)cc4)c…`
CHEMBL4090473	P30837	7.02	268.3 Da LogP 4.03 TPSA 43.4	✓ Ro5	✓ Clean	`Cc1oc2cc3oc(=O)c4c(c3cc2c1C)CCCC4`
CHEMBL109641	P05091	7.00	353.4 Da LogP 4.06 TPSA 85.7	✓ Ro5	✓ Clean	`NCCCCCCOc1ccc2c(=O)c(-c3ccc(O)cc3)coc2c1`
CHEMBL113586	P05091	7.00	354.4 Da LogP 3.80 TPSA 97.0	✓ Ro5	✓ Clean	`O=C(O)CCCCOc1ccc2c(=O)c(-c3ccc(O)cc3)coc2c1`
CHEMBL132065	P05091	7.00	328.3 Da LogP 1.90 TPSA 100.1	✓ Ro5	✓ Clean	`O=c1c(-c2ccc(O)cc2)coc2cc(OCC(O)CO)ccc12`
CHEMBL3128203	P05091	7.00	297.7 Da LogP 3.58 TPSA 37.4	✓ Ro5	✓ Clean	`O=C1C(=O)N(C/C=C/c2ccccc2)c2ccc(Cl)cc21`
CHEMBL4848831	O94788	7.00	378.5 Da LogP 3.68 TPSA 72.9	✓ Ro5	✓ Clean	`CC(Sc1nc2c(cnn2C)c(=O)n1-c1ccccc1)c1cccc(O)c1`
CHEMBL5269320	O94788	7.00	354.4 Da LogP 3.93 TPSA 41.6	✓ Ro5	✓ Clean	`O=C1CCc2cc(OCCN3CCC[C@@H]3c3cccc(F)c3)ccc2N1`
CHEMBL5283146	O94788	7.00	354.4 Da LogP 3.93 TPSA 41.6	✓ Ro5	✓ Clean	`O=C1CCc2cc(OCCN3CCCC3c3cccc(F)c3)ccc2N1`
CHEMBL3667536	P05091	6.99	373.2 Da LogP 4.28 TPSA 62.0	✓ Ro5	✓ Clean	`O=C(NCc1ccc(-c2cc[nH]c(=O)c2)cc1)c1c(Cl)cccc1Cl`
CHEMBL4846491	O94788	6.97	392.5 Da LogP 3.98 TPSA 61.9	✓ Ro5	✓ Clean	`COc1cccc(C(C)Sc2nc3c(cnn3C)c(=O)n2-c2ccccc2)c1`
CHEMBL3915386	P05091	6.96	450.6 Da LogP 3.02 TPSA 79.6	✓ Ro5	✓ Clean	`CC(C)CN1CC(C#Cc2ccc3c(=O)c(-c4ccc(CN[SH](=O)=O)…`
CHEMBL4848258	O94788	6.96	362.5 Da LogP 3.97 TPSA 52.7	✓ Ro5	✓ Clean	`CC(Sc1nc2c(cnn2C)c(=O)n1-c1ccccc1)c1ccccc1`
CHEMBL4862833	O94788	6.96	380.4 Da LogP 4.11 TPSA 52.7	✓ Ro5	✓ Clean	`CC(Sc1nc2c(cnn2C)c(=O)n1-c1ccccc1)c1cccc(F)c1`
CHEMBL4861872	O94788	6.95	418.5 Da LogP 4.18 TPSA 61.9	✓ Ro5	✓ Clean	`CC(Sc1nc2nn(C3(C)COC3)cc2c(=O)n1-c1ccccc1)c1ccc…`
CHEMBL113058	P05091	6.92	354.4 Da LogP 4.10 TPSA 79.9	✓ Ro5	✓ Clean	`O=c1c(-c2ccc(O)cc2)coc2cc(OCCCCCCO)ccc12`
CHEMBL262662	P05091	6.89	452.5 Da LogP 6.53 TPSA 97.0	1 viol.	✓ Clean	`O=C(O)CCCCCCCCCCCOc1ccc2c(=O)c(-c3ccc(O)cc3)coc…`
CHEMBL326803	P05091	6.89	340.3 Da LogP 3.11 TPSA 86.0	✓ Ro5	✓ Clean	`CCOC(=O)COc1ccc2c(=O)c(-c3ccc(O)cc3)coc2c1`
CHEMBL4874309	O94788	6.87	392.5 Da LogP 3.98 TPSA 61.9	✓ Ro5	✓ Clean	`COc1ccccc1C(C)Sc1nc2c(cnn2C)c(=O)n1-c1ccccc1`
CHEMBL109649	P05091	6.82	336.4 Da LogP 4.90 TPSA 59.7	✓ Ro5	✓ Clean	`C=CCCCCOc1ccc2c(=O)c(-c3ccc(O)cc3)coc2c1`
CHEMBL111984	P05091	6.82	276.8 Da LogP 3.79 TPSA 26.3	✓ Ro5	✓ Clean	`CC1=C(c2ccccc2)C(=O)OC2CC(Cl)CCC12`
CHEMBL4078971	P05091	6.82	264.3 Da LogP 4.31 TPSA 43.4	✓ Ro5	✓ Clean	`Cc1oc2cc3oc(=O)c4ccccc4c3cc2c1C`
CHEMBL4081886	P05091	6.82	242.3 Da LogP 3.77 TPSA 43.4	✓ Ro5	✓ Clean	`Cc1c(C)c2c(cc(C)c3c(C)coc32)oc1=O`
CHEMBL4213331	O94788	6.82	366.4 Da LogP 3.55 TPSA 52.7	✓ Ro5	✓ Clean	`Cn1ncc2c(=O)n(-c3ccccc3)c(SCc3cccc(F)c3)nc21`
CHEMBL3660724	P05091	6.81	423.5 Da LogP 3.49 TPSA 96.6	✓ Ro5	✓ Clean	`CS(=O)(=O)Nc1ccc(-c2coc3cc(C#CC4(O)CCCC4)ccc3c2…`
CHEMBL1349972	P30837	6.80	254.3 Da LogP 3.64 TPSA 43.4	✓ Ro5	✓ Clean	`Cc1oc2cc3oc(=O)c4c(c3cc2c1C)CCC4`
CHEMBL3667539	P05091	6.78	332.4 Da LogP 3.59 TPSA 62.0	✓ Ro5	✓ Clean	`Cc1cccc(C)c1C(=O)NCc1ccc(-c2cc[nH]c(=O)c2)cc1`
CHEMBL3667548	P05091	6.78	483.2 Da LogP 3.82 TPSA 117.9	✓ Ro5	✓ Clean	`O=C(NCc1ccc(-c2ccn(COP(=O)(O)O)c(=O)c2)cc1)c1c(…`
CHEMBL4873090	O94788	6.77	373.4 Da LogP 3.75 TPSA 56.9	✓ Ro5	✓ Clean	`Cn1ncc2c(=O)n(-c3ccccc3)c3c(c21)C(=O)C(c1ccccc1…`
CHEMBL3660729	P05091	6.76	422.5 Da LogP 3.18 TPSA 88.4	✓ Ro5	✓ Clean	`CS(=O)(=O)Nc1ccc(-c2coc3cc(C#CC4CCNCC4)ccc3c2=O…`
CHEMBL112165	P05091	6.75	294.3 Da LogP 3.73 TPSA 59.7	✓ Ro5	✓ Clean	`C=CCOc1ccc2c(=O)c(-c3ccc(O)cc3)coc2c1`
CHEMBL4876076	O94788	6.75	376.5 Da LogP 4.36 TPSA 52.7	✓ Ro5	✓ Clean	`CCC(Sc1nc2c(cnn2C)c(=O)n1-c1ccccc1)c1ccccc1`
CHEMBL3667537	P05091	6.67	356.8 Da LogP 3.76 TPSA 62.0	✓ Ro5	✓ Clean	`O=C(NCc1ccc(-c2cc[nH]c(=O)c2)cc1)c1cccc(F)c1Cl`
CHEMBL4867380	O94788	6.67	406.5 Da LogP 3.51 TPSA 72.9	✓ Ro5	✓ Clean	`CC(Sc1nc2c(cnn2C)c(=O)n1-c1ccc(CCO)cc1)c1ccccc1`
CHEMBL4216790	O94788	6.64	408.5 Da LogP 3.58 TPSA 61.9	✓ Ro5	✓ Clean	`O=c1c2cnn(C3COC3)c2nc(SCc2cccc(F)c2)n1-c1ccccc1`
CW2	P05091	6.64	366.1 Da LogP 3.17 TPSA 58.2	✓ Ro5	✓ Clean	`C(CCCCNC(=O)C(Cl)Cl)CCCNC(=O)C(Cl)Cl`
CHEMBL112865	P05091	6.62	382.4 Da LogP 4.28 TPSA 86.0	✓ Ro5	✓ Clean	`CCOC(=O)CCCCOc1ccc2c(=O)c(-c3ccc(O)cc3)coc2c1`
CHEMBL4873315	O94788	6.62	365.4 Da LogP 4.16 TPSA 39.8	✓ Ro5	✓ Clean	`Cn1ncc2c(=O)n(-c3ccccc3)c(SCc3cccc(F)c3)cc21`
A5Y	O94788	6.60	408.5 Da LogP 3.58 TPSA 61.9	✓ Ro5	✓ Clean	`c1ccc(cc1)N2C(=O)c3cn(nc3N=C2SCc4cccc(c4)F)C5CO…`
CHEMBL109868	P05091	6.60	325.4 Da LogP 3.28 TPSA 85.7	✓ Ro5	✓ Clean	`NCCCCOc1ccc2c(=O)c(-c3ccc(O)cc3)coc2c1`
CHEMBL115314	P05091	6.58	375.2 Da LogP 4.33 TPSA 59.7	✓ Ro5	✓ Clean	`O=c1c(-c2ccc(O)cc2)coc2cc(OCCCBr)ccc12`
CHEMBL3660734	P05091	6.58	394.5 Da LogP 2.40 TPSA 88.4	✓ Ro5	✓ Clean	`CS(=O)(=O)Nc1ccc(-c2coc3cc(C#CC4CNC4)ccc3c2=O)c…`
CHEMBL113617	P05091	6.57	389.2 Da LogP 4.72 TPSA 59.7	✓ Ro5	✓ Clean	`O=c1c(-c2ccc(O)cc2)coc2cc(OCCCCBr)ccc12`
CHEMBL4868666	O94788	6.57	371.5 Da LogP 4.58 TPSA 39.8	✓ Ro5	✓ Clean	`Cn1ncc2c(=O)n(-c3ccccc3)c3c(c21)C=CC(c1ccccc1)S3`

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
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…`
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@…`
ZINC13548856	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@@…`
ZINC142862208	1.000	270.3 Da LogP 4.67 TPSA 17.3	✓ Ro5	✓ Clean	`c1ccc(-c2ccc3nc(-c4ccccc4)cn3c2)cc1`
ZINC1615342	1.000	209.2 Da LogP -3.01 TPSA 104.4	✓ Ro5	✓ Clean	`OCCN(CCO)C(CO)(CO)CO`
ZINC1657402	1.000	237.3 Da LogP 2.42 TPSA 37.4	✓ Ro5	✓ Clean	`O=C1C(=O)N(Cc2ccccc2)c2ccccc21`
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@…`
ZINC1857776944	1.000	330.6 Da LogP 4.68 TPSA 24.1	✓ Ro5	✓ Clean	`CC(C)=CCCC(C)=CCNCCNC1C2CC3CC(C2)CC1C3`
ZINC1857777099	1.000	330.6 Da LogP 4.68 TPSA 24.1	✓ Ro5	✓ Clean	`CC(C)=CCC/C(C)=C/CNCCNC1[C@H]2C[C@@H]3C[C@@H](C…`
ZINC18847044	1.000	284.3 Da LogP 2.88 TPSA 79.9	✓ Ro5	✓ Clean	`COc1cc(O)c2c(=O)c(-c3ccc(O)cc3)coc2c1`
ZINC19966934	1.000	297.7 Da LogP 3.58 TPSA 37.4	✓ Ro5	✓ Clean	`O=C1C(=O)N(C/C=C/c2ccccc2)c2ccc(Cl)cc21`
ZINC2048536902	1.000	430.5 Da LogP 3.62 TPSA 79.2	✓ Ro5	✓ Clean	`CCOc1ccsc1C(=O)N1CCN(c2ccc([N+](=O)[O-])c(N3CCC…`
ZINC20533290	1.000	442.5 Da LogP 1.03 TPSA 98.5	✓ Ro5	✓ Clean	`CC(C)CCn1c(CN2CCN(C(=O)c3ccco3)CC2)nc2c1c(=O)n(…`
ZINC2576398	1.000	368.4 Da LogP 3.70 TPSA 78.1	✓ Ro5	✓ Clean	`O=c1c(-c2ccc(O)cc2)coc2cc(OCCC3OCCCO3)ccc12`
ZINC2576403	1.000	282.3 Da LogP 3.56 TPSA 59.7	✓ Ro5	✓ Clean	`CCOc1ccc2c(=O)c(-c3ccc(O)cc3)coc2c1`
ZINC2941174	1.000	330.2 Da LogP 3.22 TPSA 37.4	✓ Ro5	✓ Clean	`O=C1C(=O)N(CCc2ccccc2)c2ccc(Br)cc21`
ZINC2977810	1.000	240.1 Da LogP 1.89 TPSA 46.2	✓ Ro5	✓ Clean	`Cc1cc(Br)c2c(c1)C(=O)C(=O)N2`
ZINC355432	1.000	324.2 Da LogP 3.65 TPSA 47.6	✓ Ro5	✓ Clean	`O=C(NCc1ccc2c(c1)OCO2)c1c(Cl)cccc1Cl`
ZINC3892430	1.000	262.3 Da LogP 2.04 TPSA 65.7	✓ Ro5	✓ Clean	`COC(=O)[C@H](C)Oc1ccc2c(C)cc(=O)oc2c1`
ZINC39959796	1.000	330.6 Da LogP 4.68 TPSA 24.1	✓ Ro5	✓ Clean	`CC(C)=CCC/C(C)=C/CNCCNC1C2CC3CC(C2)CC1C3`
ZINC407801	1.000	268.3 Da LogP 4.03 TPSA 43.4	✓ Ro5	✓ Clean	`Cc1oc2cc3oc(=O)c4c(c3cc2c1C)CCCC4`
ZINC4098610	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@…`
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@…`
ZINC44019637	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…`
ZINC45244934	1.000	330.6 Da LogP 4.68 TPSA 24.1	✓ Ro5	✓ Clean	`CC(C)=CCC/C(C)=C\CNCCNC1C2CC3CC(C2)CC1C3`
ZINC621861	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@@…`
ZINC689734	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@…`
ZINC8214625	1.000	227.1 Da LogP -1.02 TPSA 157.1	✓ Ro5	✓ Clean	`O=[N+]([O-])OCC(CO[N+](=O)[O-])O[N+](=O)[O-]`
ZINC82503	1.000	262.3 Da LogP 2.04 TPSA 65.7	✓ Ro5	✓ Clean	`COC(=O)[C@@H](C)Oc1ccc2c(C)cc(=O)oc2c1`
ZINC8830013	1.000	366.4 Da LogP 3.85 TPSA 63.6	✓ Ro5	✓ Clean	`Cc1ccccc1-n1c(SCc2cccc(F)c2)nc2n[nH]cc2c1=O`
ZINC95201	1.000	256.3 Da LogP 4.11 TPSA 43.4	✓ Ro5	✓ Clean	`CCCc1cc(=O)oc2cc3oc(C)c(C)c3cc12`
ZINC95209	1.000	242.3 Da LogP 3.77 TPSA 43.4	✓ Ro5	✓ Clean	`Cc1oc2cc3oc(=O)c(C)c(C)c3cc2c1C`
ZINC95243	1.000	256.3 Da LogP 4.11 TPSA 43.4	✓ Ro5	✓ Clean	`CCCc1c(C)c2cc3c(C)coc3cc2oc1=O`
ZINC95245	1.000	270.3 Da LogP 4.42 TPSA 43.4	✓ Ro5	✓ Clean	`CCCc1c(C)c2cc3c(C)c(C)oc3cc2oc1=O`
ZINC489383	0.970	282.3 Da LogP 4.42 TPSA 43.4	✓ Ro5	✓ Clean	`Cc1oc2cc3oc(=O)c4c(c3cc2c1C)CCCCC4`
ZINC95218	0.939	254.3 Da LogP 3.64 TPSA 43.4	✓ Ro5	✓ Clean	`Cc1oc2cc3oc(=O)c4c(c3cc2c1C)CCC4`
ZINC6018481	0.897	298.3 Da LogP 3.18 TPSA 68.9	✓ Ro5	✓ Clean	`COc1ccc(-c2coc3cc(OC)cc(O)c3c2=O)cc1`
ZINC2029643	0.893	396.4 Da LogP 3.15 TPSA 74.8	✓ Ro5	✓ Clean	`O=C1C(=O)N(Cc2ccc(CN3C(=O)C(=O)c4ccccc43)cc2)c2…`
ZINC58537956	0.887	416.4 Da LogP 0.34 TPSA 149.8	✓ Ro5	✓ Clean	`O=c1c(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O…`
ZINC11691926	0.872	284.4 Da LogP 4.89 TPSA 43.4	✓ Ro5	✓ Clean	`CCCCCc1c(C)c2cc3c(C)coc3cc2oc1=O`
ZINC5817433	0.860	296.3 Da LogP 3.95 TPSA 59.7	✓ Ro5	✓ Clean	`CC(C)Oc1ccc(-c2coc3cc(O)ccc3c2=O)cc1`
ZINC20029389	0.852	428.5 Da LogP 0.64 TPSA 98.5	✓ Ro5	✓ Clean	`CC(C)Cn1c(CN2CCN(C(=O)c3ccco3)CC2)nc2c1c(=O)n(C…`
ZINC54263441	0.843	444.5 Da LogP 1.80 TPSA 68.3	✓ Ro5	✓ Clean	`Cn1c(=O)c2c(nc(N3CCN(Cc4ccccc4)CC3)n2Cc2ccccc2)…`
ZINC3479467	0.841	307.7 Da LogP 3.14 TPSA 47.6	✓ Ro5	✓ Clean	`O=C(NCc1ccc2c(c1)OCO2)c1c(F)cccc1Cl`
ZINC97212367	0.841	304.7 Da LogP 2.58 TPSA 73.6	✓ Ro5	✓ Clean	`Nc1cccc(Cl)c1C(=O)NCc1ccc2c(c1)OCO2`
ZINC165964817	0.840	352.4 Da LogP 4.48 TPSA 76.7	✓ Ro5	✓ Clean	`O=C(O)CCCCCOc1ccc2c(=O)c(-c3ccccc3)coc2c1`
ZINC2126459	0.838	270.3 Da LogP 4.50 TPSA 43.4	✓ Ro5	✓ Clean	`CCCCc1cc(=O)oc2cc3oc(C)c(C)c3cc12`
ZINC12657656	0.836	479.3 Da LogP 1.40 TPSA 129.6	✓ Ro5	✓ Clean	`O=c1c(-c2ccc(Br)cc2)coc2cc(O[C@@H]3O[C@H](CO)[C…`

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.