Protein profile

PA3504

aldehyde dehydrogenase

Genome: NC_002516.2

Gene: PA3504 Structure source: AlphaFold UniProt Q9HYA5

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Amino acids 494

Annotations 3

Features 16

PDB binders 14

Druggability 0.625

Overview

Basic information about this protein and its source genome.

Accession: PA3504
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA3504
Status: annotated
Amino acids: 494
Structure source: AlphaFold

GO:0008957 Catalysis of the reaction: 2-phenylacetaldehyde + H2O + NAD+ = 2-phenylacetate + 2 H+ + NADH. 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 (%): 53.659
Human E-value: 4.92e-06
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 0.625

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:0008957 Catalysis of the reaction: 2-phenylacetaldehyde + H2O + NAD+ = 2-phenylacetate + 2 H+ + NADH.
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.

16 records

Show feature table

Start	End	DB	Term	Name
251	258	ProSitePatterns	PS00687	Aldehyde dehydrogenases glutamic acid active site.
251	258	InterPro	IPR029510	Aldehyde dehydrogenase, glutamic acid active site
16	478	Pfam	PF00171	Aldehyde dehydrogenase family
16	478	InterPro	IPR015590	Aldehyde dehydrogenase domain
10	479	PANTHER	PTHR11699	ALDEHYDE DEHYDROGENASE-RELATED
12	266	FunFam	G3DSA:3.40.605.10:FF:000007	NAD/NADP-dependent betaine aldehyde dehydrogenase
279	290	ProSitePatterns	PS00070	Aldehyde dehydrogenases cysteine active site.
279	290	InterPro	IPR016160	Aldehyde dehydrogenase, cysteine active site
14	478	Gene3D	G3DSA:3.40.605.10	Aldehyde Dehydrogenase; Chain A, domain 1
14	478	InterPro	IPR016162	Aldehyde dehydrogenase, N-terminal
255	448	FunFam	G3DSA:3.40.309.10:FF:000012	Betaine aldehyde dehydrogenase
7	484	SUPERFAMILY	SSF53720	ALDH-like
7	484	InterPro	IPR016161	Aldehyde/histidinol dehydrogenase
26	481	CDD	cd07114	ALDH_DhaS
255	452	Gene3D	G3DSA:3.40.309.10	Aldehyde Dehydrogenase; Chain A, domain 2
255	452	InterPro	IPR016163	Aldehyde dehydrogenase, C-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

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 PA3504	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				0.625

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
2AK	4KWG	P05091	240.1 Da LogP 1.89 TPSA 46.2	✓ Ro5	✓ Clean	`Cc1cc2c(c(c1)Br)NC(=O)C2=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`
7PE	2WOX	Q9HTJ1	310.4 Da LogP 0.10 TPSA 75.6	✓ Ro5	✓ Clean	`CCOCCOCCOCCOCCOCCOCCO`
B3P	4QJE	A0A0H2X0S3	282.3 Da LogP -4.01 TPSA 145.4	1 viol.	✓ Clean	`C(CNC(CO)(CO)CO)CNC(CO)(CO)CO`
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`
DTT	4CBB	Q9HTJ1	154.3 Da LogP -0.43 TPSA 40.5	✓ Ro5	✓ Clean	`C([C@@H]([C@H](CS)O)O)S`
I3E	3SZ9	P05091	162.2 Da LogP 2.84 TPSA 17.1	✓ Ro5	✓ Clean	`CCc1ccc(cc1)C(=O)CC`
PE4	4CAZ	Q9HTJ1	354.4 Da LogP 0.11 TPSA 84.8	✓ Ro5	✓ Clean	`CCOCCOCCOCCOCCOCCOCCOCCO`
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	2XDR	Q9HTJ1	164.2 Da LogP -0.34 TPSA 47.9	✓ Ro5	✓ Clean	`COCCOCCOCCO`
TXE	4CAZ	Q9HTJ1	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…`
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…`
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)(=…`
CHEMBL4072941	P05091	7.46	242.3 Da LogP 3.77 TPSA 43.4	✓ Ro5	✓ Clean	`Cc1oc2cc3oc(=O)c(C)c(C)c3cc2c1C`
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@…`
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…`
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…`
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)(=…`
CHEMBL4090473	P05091	7.17	268.3 Da LogP 4.03 TPSA 43.4	✓ Ro5	✓ Clean	`Cc1oc2cc3oc(=O)c4c(c3cc2c1C)CCCC4`
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`
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…`
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…`
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`
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`
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)…`
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`
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`
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(…`
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`
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`
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`
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`
CHEMBL112070	P05091	6.55	396.4 Da LogP 4.67 TPSA 86.0	✓ Ro5	✓ Clean	`CCOC(=O)CCCCCOc1ccc2c(=O)c(-c3ccc(O)cc3)coc2c1`
CHEMBL112437	P05091	6.52	417.3 Da LogP 5.50 TPSA 59.7	1 viol.	✓ Clean	`O=c1c(-c2ccc(O)cc2)coc2cc(OCCCCCCBr)ccc12`
CHEMBL3667546	P05091	6.52	391.2 Da LogP 4.42 TPSA 62.0	✓ Ro5	✓ Clean	`O=C(NCc1ccc(-c2cc[nH]c(=O)c2)cc1F)c1c(Cl)cccc1Cl`
CHEMBL4061563	P05091	6.51	262.3 Da LogP 2.04 TPSA 65.7	✓ Ro5	✓ Clean	`COC(=O)C(C)Oc1ccc2c(C)cc(=O)oc2c1`
CHEMBL120563	P05091	6.50	240.4 Da LogP 2.06 TPSA 6.5	✓ Ro5	✓ Clean	`CN(C)C(=S)SSC(=S)N(C)C`
CHEMBL326236	P05091	6.50	354.4 Da LogP 3.50 TPSA 86.0	✓ Ro5	✓ Clean	`CCOC(=O)C(C)Oc1ccc2c(=O)c(-c3ccc(O)cc3)coc2c1`
CHEMBL3660713	P05091	6.48	415.5 Da LogP 4.23 TPSA 76.4	✓ Ro5	✓ Clean	`CS(=O)(=O)Nc1ccc(-c2coc3cc(C#Cc4ccccc4)ccc3c2=O…`
CHEMBL4064364	P05091	6.47	256.3 Da LogP 4.11 TPSA 43.4	✓ Ro5	✓ Clean	`CCCc1c(C)c2cc3c(C)coc3cc2oc1=O`
6ZE	P30837	6.44	270.3 Da LogP 4.42 TPSA 43.4	✓ Ro5	✓ Clean	`CCCC1=C(c2cc3c(c(oc3cc2OC1=O)C)C)C`
CHEMBL449188	P11884	6.44	686.6 Da LogP -0.01 TPSA 262.7	3 viol.	Alert	`O=C1c2cc(CO)cc(O)c2C(=O)c2c1ccc(C1(C3O[C@H](CO)…`
CHEMBL3667545	P05091	6.42	356.8 Da LogP 3.76 TPSA 62.0	✓ Ro5	✓ Clean	`O=C(NCc1ccc(-c2cc[nH]c(=O)c2)cc1)c1c(F)cccc1Cl`
CHEMBL3918259	P05091	6.41	423.5 Da LogP 2.73 TPSA 96.6	✓ Ro5	✓ Clean	`O=c1c(-c2ccc(CN[SH](=O)=O)cc2)coc2cc(C#CC3(O)CC…`
CHEMBL134275	P05091	6.40	368.4 Da LogP 3.70 TPSA 78.1	✓ Ro5	✓ Clean	`O=c1c(-c2ccc(O)cc2)coc2cc(OCCC3OCCCO3)ccc12`
CHEMBL3128206	P05091	6.39	285.7 Da LogP 3.11 TPSA 37.4	✓ Ro5	✓ Clean	`O=C1C(=O)N(CCc2ccccc2)c2ccc(Cl)cc21`
CHEMBL491174	P05091	6.35	284.3 Da LogP 2.88 TPSA 79.9	✓ Ro5	✓ Clean	`COc1cc(O)c2c(=O)c(-c3ccc(O)cc3)coc2c1`
CHEMBL4079452	P05091	6.33	230.2 Da LogP 1.95 TPSA 56.5	✓ Ro5	✓ Clean	`Cc1cc(=O)oc2cc3c(cc12)CCC(=O)O3`
CHEMBL3667542	P05091	6.32	387.3 Da LogP 4.59 TPSA 62.0	✓ Ro5	✓ Clean	`Cc1cc(CNC(=O)c2c(Cl)cccc2Cl)ccc1-c1cc[nH]c(=O)c1`
CHEMBL3660718	P05091	6.28	436.5 Da LogP 3.84 TPSA 102.4	✓ Ro5	✓ Clean	`CS(=O)(=O)Nc1ccc(-c2coc3cc(C#CC4(N)CCCCC4)ccc3c…`
CHEMBL111989	P05091	6.16	396.5 Da LogP 5.27 TPSA 79.9	1 viol.	✓ Clean	`O=c1c(-c2ccc(O)cc2)coc2cc(OCCCCCCCCCO)ccc12`
CHEMBL494494	P11884	6.14	723.1 Da LogP 0.41 TPSA 262.7	3 viol.	Alert	`Cl.O=C1c2cc(CO)cc(O)c2C(=O)c2c1ccc(C1(C3O[C@H](…`
CHEMBL4871242	P05091	6.10	388.5 Da LogP 3.45 TPSA 41.4	✓ Ro5	✓ Clean	`Cc1cccc(Cn2c(CN3CCN(C(=O)C4CC4)CC3)nc3ccccc32)c1`
CHEMBL4869675	P05091	6.07	384.6 Da LogP 2.53 TPSA 81.1	✓ Ro5	✓ Clean	`CCN(CCC(=O)O)C(=S)SSC(=S)N(CC)CCC(=O)O`
CHEMBL3667544	P05091	6.05	340.3 Da LogP 3.25 TPSA 62.0	✓ Ro5	✓ Clean	`O=C(NCc1ccc(-c2cc[nH]c(=O)c2)cc1)c1c(F)cccc1F`

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@@…`
ZINC1580161	1.000	208.3 Da LogP -0.33 TPSA 57.2	✓ Ro5	✓ Clean	`COCCOCCOCCOCCO`
ZINC16052118	1.000	340.4 Da LogP -0.28 TPSA 84.8	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCO`
ZINC16052257	1.000	384.5 Da LogP -0.26 TPSA 94.1	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCO`
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`
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`
ZINC34317654	1.000	472.6 Da LogP -0.23 TPSA 112.5	1 viol.	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO`
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…`
ZINC44076059	1.000	428.5 Da LogP -0.24 TPSA 103.3	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC4521259	1.000	282.3 Da LogP -4.01 TPSA 145.4	1 viol.	✓ Clean	`OCC(CO)(CO)NCCCNC(CO)(CO)CO`
ZINC45244934	1.000	330.6 Da LogP 4.68 TPSA 24.1	✓ Ro5	✓ Clean	`CC(C)=CCC/C(C)=C\CNCCNC1C2CC3CC(C2)CC1C3`
ZINC5210101	1.000	252.3 Da LogP -0.31 TPSA 66.4	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCO`
ZINC5650743	1.000	222.3 Da LogP 0.07 TPSA 57.2	✓ Ro5	✓ Clean	`CCOCCOCCOCCOCCO`
ZINC5997860	1.000	296.4 Da LogP -0.29 TPSA 75.6	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCO`
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@@…`
ZINC6403917	1.000	354.4 Da LogP 0.11 TPSA 84.8	✓ Ro5	✓ Clean	`CCOCCOCCOCCOCCOCCOCCOCCO`
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`
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`

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.