Protein profile

PA5373

betaine aldehyde dehydrogenase

Genome: NC_002516.2

Gene: betB PA5373 Structure source: Experimental + AlphaFold UniProt Q9HTJ1

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Amino acids 490

Annotations 6

Features 20

PDB binders 12

Druggability 0.791

Overview

Basic information about this protein and its source genome.

Accession: PA5373
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: betB PA5373
Status: annotated
Amino acids: 490
Structure source: Experimental + AlphaFold

1.2.1.8

GO:0008802 Catalysis of the reaction: betaine aldehyde + NAD+ + H2O = betaine + NADH + H+. GO:0046872 Binding to a metal ion. GO:0019285 The chemical reactions and pathways resulting in the formation of betaine (N-trimethylglycine) from the oxidation of choline. 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 (%): 53.061
Human E-value: 2.95e-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 0.791

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 5 GO

Enzyme Commission (EC)

1.2.1.8

Gene Ontology (GO)

GO:0008802 Catalysis of the reaction: betaine aldehyde + NAD+ + H2O = betaine + NADH + H+.
GO:0046872 Binding to a metal ion.
GO:0019285 The chemical reactions and pathways resulting in the formation of betaine (N-trimethylglycine) from the oxidation of choline.
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.

20 records

Show feature table

Start	End	DB	Term	Name
7	482	PANTHER	PTHR11699	ALDEHYDE DEHYDROGENASE-RELATED
5	483	SUPERFAMILY	SSF53720	ALDH-like
5	483	InterPro	IPR016161	Aldehyde/histidinol dehydrogenase
251	258	ProSitePatterns	PS00687	Aldehyde dehydrogenases glutamic acid active site.
251	258	InterPro	IPR029510	Aldehyde dehydrogenase, glutamic acid active site
10	478	Gene3D	G3DSA:3.40.605.10	Aldehyde Dehydrogenase; Chain A, domain 1
10	478	InterPro	IPR016162	Aldehyde dehydrogenase, N-terminal
4	490	Hamap	MF_00804	Betaine aldehyde dehydrogenase [betB].
4	490	InterPro	IPR011264	Betaine aldehyde dehydrogenase
11	283	FunFam	G3DSA:3.40.605.10:FF:000007	NAD/NADP-dependent betaine aldehyde dehydrogenase
255	448	FunFam	G3DSA:3.40.309.10:FF:000014	NAD/NADP-dependent betaine aldehyde dehydrogenase
279	290	ProSitePatterns	PS00070	Aldehyde dehydrogenases cysteine active site.
279	290	InterPro	IPR016160	Aldehyde dehydrogenase, cysteine active site
10	477	NCBIfam	TIGR01804	betaine-aldehyde dehydrogenase
10	477	InterPro	IPR011264	Betaine aldehyde dehydrogenase
26	484	CDD	cd07090	ALDH_F9_TMBADH
255	448	Gene3D	G3DSA:3.40.309.10	Aldehyde Dehydrogenase; Chain A, domain 2
255	448	InterPro	IPR016163	Aldehyde dehydrogenase, C-terminal
16	479	Pfam	PF00171	Aldehyde dehydrogenase family
16	479	InterPro	IPR015590	Aldehyde dehydrogenase domain

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

8 + 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 2WME	X-ray	2.10 Å	A,B,C,D,E,F,G,H	100.0% 1-490	PDBe RCSB PDBj File	Viewing
PDB 6BJP	X-ray	2.10 Å	A,B,C,D	100.0% 1-490	PDBe RCSB PDBj File	Loaded
PDB 3ZQA	X-ray	2.45 Å	A,B,C,D	100.0% 1-490	PDBe RCSB PDBj File	Loaded
PDB 4CAZ	X-ray	2.55 Å	A,B	100.0% 1-490	PDBe RCSB PDBj File	Loaded
PDB 6BPG	X-ray	3.09 Å	A,B,C,D,E,F,G,H	100.0% 1-490	PDBe RCSB PDBj File	Loaded
PDB 4CBB	X-ray	1.80 Å	A,B,C,D,E,F,G,H	99.8% 2-490	PDBe RCSB PDBj File	Loaded
PDB 2WOX	X-ray	2.30 Å	A,B,C,D	99.8% 2-490	PDBe RCSB PDBj File	Loaded
PDB 2XDR	X-ray	2.30 Å	A,B,C,D	99.8% 2-490	PDBe RCSB PDBj File	Loaded
AlphaFold PA5373	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				0.751

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.

146 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.

Ligand	Source crystal	MW · LogP · TPSA	Lipinski	PAINS	SMILES
7PE	2WOX 2.30 Å Open crystal	310.4 Da LogP 0.10 TPSA 75.6	✓ Ro5	✓ Clean	`CCOCCOCCOCCOCCOCCOCCO`
DTT	4CBB 1.80 Å Open crystal	154.3 Da LogP -0.43 TPSA 40.5	✓ Ro5	✓ Clean	`C([C@@H]([C@H](CS)O)O)S`
PE4	4CAZ 2.55 Å Open crystal	354.4 Da LogP 0.11 TPSA 84.8	✓ Ro5	✓ Clean	`CCOCCOCCOCCOCCOCCOCCOCCO`
TOE	2XDR 2.30 Å Open crystal	164.2 Da LogP -0.34 TPSA 47.9	✓ Ro5	✓ Clean	`COCCOCCOCCO`
TXE	4CAZ 2.55 Å Open crystal	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)…`

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
KXT	6S6W	P47895	270.3 Da LogP 4.67 TPSA 17.3	✓ Ro5	✓ Clean	`c1ccc(cc1)c2ccc3nc(cn3c2)c4ccccc4`
N4Q	6TE5	P47895	360.4 Da LogP 4.69 TPSA 45.0	✓ Ro5	✓ Clean	`COc1ccc(cc1)c2cn3cc(ccc3n2)c4cc(cc(c4)OC)OC`
N98	6TGW	P47895	373.4 Da LogP 3.58 TPSA 75.0	✓ Ro5	✓ Clean	`COC(=O)c1cc(nc2n1nc(c2)c3ccccc3)c4ccc5c(c4)OCO5`
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)…`
SIN	6WSA	Q3JLL8	118.1 Da LogP -0.06 TPSA 74.6	✓ Ro5	✓ Clean	`C(CC(=O)O)C(=O)O`
TAP	4GO2	P28037	759.5 Da LogP -3.00 TPSA 350.6	3 viol.	✓ Clean	`c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P…`

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
CHEMBL4876602	P47895	7.47	362.5 Da LogP 3.97 TPSA 52.7	✓ Ro5	✓ Clean	`C[C@@H](Sc1nc2c(cnn2C)c(=O)n1-c1ccccc1)c1ccccc1`
CHEMBL4861872	P47895	7.30	418.5 Da LogP 4.18 TPSA 61.9	✓ Ro5	✓ Clean	`CC(Sc1nc2nn(C3(C)COC3)cc2c(=O)n1-c1ccccc1)c1ccc…`
CHEMBL4859904	P47895	7.22	418.5 Da LogP 4.08 TPSA 61.9	✓ Ro5	✓ Clean	`CC(Sc1nc2nn(CC3COC3)cc2c(=O)n1-c1ccccc1)c1ccccc1`
CHEMBL4848258	P47895	7.14	362.5 Da LogP 3.97 TPSA 52.7	✓ Ro5	✓ Clean	`CC(Sc1nc2c(cnn2C)c(=O)n1-c1ccccc1)c1ccccc1`
CHEMBL4213331	P47895	7.05	366.4 Da LogP 3.55 TPSA 52.7	✓ Ro5	✓ Clean	`Cn1ncc2c(=O)n(-c3ccccc3)c(SCc3cccc(F)c3)nc21`
CHEMBL4875157	P47895	7.05	363.4 Da LogP 3.37 TPSA 65.6	✓ Ro5	✓ Clean	`CC(Sc1nc2c(cnn2C)c(=O)n1-c1ccccc1)c1ccccn1`
CHEMBL4848831	P47895	7.04	378.5 Da LogP 3.68 TPSA 72.9	✓ Ro5	✓ Clean	`CC(Sc1nc2c(cnn2C)c(=O)n1-c1ccccc1)c1cccc(O)c1`
CHEMBL4855442	P47895	7.02	363.4 Da LogP 3.37 TPSA 65.6	✓ Ro5	✓ Clean	`CC(Sc1nc2c(cnn2C)c(=O)n1-c1ccccc1)c1cccnc1`
CHEMBL4849624	P47895	7.00	364.4 Da LogP 2.76 TPSA 78.5	✓ Ro5	✓ Clean	`CC(Sc1nc2c(cnn2C)c(=O)n1-c1ccccc1)c1cncnc1`
CHEMBL4847114	P47895	6.96	404.5 Da LogP 4.01 TPSA 61.9	✓ Ro5	✓ Clean	`CC(Sc1nc2nn(C3COC3)cc2c(=O)n1-c1ccccc1)c1ccccc1`
CHEMBL4874309	P47895	6.95	392.5 Da LogP 3.98 TPSA 61.9	✓ Ro5	✓ Clean	`COc1ccccc1C(C)Sc1nc2c(cnn2C)c(=O)n1-c1ccccc1`
A5Y	P47895	6.92	408.5 Da LogP 3.58 TPSA 61.9	✓ Ro5	✓ Clean	`c1ccc(cc1)N2C(=O)c3cn(nc3N=C2SCc4cccc(c4)F)C5CO…`
CHEMBL4642789	P47895	6.92	328.4 Da LogP 4.45 TPSA 43.6	✓ Ro5	✓ Clean	`COC(=O)c1ccc(-c2cccn3cc(-c4ccccc4)nc23)cc1`
CHEMBL4876076	P47895	6.92	376.5 Da LogP 4.36 TPSA 52.7	✓ Ro5	✓ Clean	`CCC(Sc1nc2c(cnn2C)c(=O)n1-c1ccccc1)c1ccccc1`
CHEMBL4214509	P47895	6.89	366.4 Da LogP 3.55 TPSA 52.7	✓ Ro5	✓ Clean	`Cn1cc2c(=O)n(-c3ccccc3)c(SCc3cccc(F)c3)nc2n1`
CHEMBL4217452	P47895	6.89	422.5 Da LogP 3.66 TPSA 61.9	✓ Ro5	✓ Clean	`O=c1c2cn(CC3COC3)nc2nc(SCc2cccc(F)c2)n1-c1ccccc1`
CHEMBL4862833	P47895	6.89	380.4 Da LogP 4.11 TPSA 52.7	✓ Ro5	✓ Clean	`CC(Sc1nc2c(cnn2C)c(=O)n1-c1ccccc1)c1cccc(F)c1`
CHEMBL4863668	P47895	6.89	390.5 Da LogP 4.61 TPSA 52.7	✓ Ro5	✓ Clean	`CC(C)C(Sc1nc2c(cnn2C)c(=O)n1-c1ccccc1)c1ccccc1`
CHEMBL4873315	P47895	6.85	365.4 Da LogP 4.16 TPSA 39.8	✓ Ro5	✓ Clean	`Cn1ncc2c(=O)n(-c3ccccc3)c(SCc3cccc(F)c3)cc21`
CHEMBL4873090	P47895	6.82	373.4 Da LogP 3.75 TPSA 56.9	✓ Ro5	✓ Clean	`Cn1ncc2c(=O)n(-c3ccccc3)c3c(c21)C(=O)C(c1ccccc1…`
CHEMBL1349972	P47895	6.77	254.3 Da LogP 3.64 TPSA 43.4	✓ Ro5	✓ Clean	`Cc1oc2cc3oc(=O)c4c(c3cc2c1C)CCC4`
CHEMBL4205216	P47895	6.77	406.5 Da LogP 4.42 TPSA 52.7	✓ Ro5	✓ Clean	`O=c1c2cn(CC3CC3)nc2nc(SCc2cccc(F)c2)n1-c1ccccc1`
CHEMBL4216790	P47895	6.77	408.5 Da LogP 3.58 TPSA 61.9	✓ Ro5	✓ Clean	`O=c1c2cnn(C3COC3)c2nc(SCc2cccc(F)c2)n1-c1ccccc1`
CHEMBL4846491	P47895	6.76	392.5 Da LogP 3.98 TPSA 61.9	✓ Ro5	✓ Clean	`COc1cccc(C(C)Sc2nc3c(cnn3C)c(=O)n2-c2ccccc2)c1`
CHEMBL4213859	P47895	6.75	394.5 Da LogP 3.80 TPSA 52.7	✓ Ro5	✓ Clean	`Cn1ncc2c(=O)n(CCc3ccccc3)c(SCc3cccc(F)c3)nc21`
CW2	P47895	6.73	366.1 Da LogP 3.17 TPSA 58.2	✓ Ro5	✓ Clean	`C(CCCCNC(=O)C(Cl)Cl)CCCNC(=O)C(Cl)Cl`
CHEMBL4852411	P47895	6.70	387.5 Da LogP 3.84 TPSA 76.5	✓ Ro5	✓ Clean	`CC(Sc1nc2c(cnn2C)c(=O)n1-c1ccc(C#N)cc1)c1ccccc1`
CHEMBL4868666	P47895	6.62	371.5 Da LogP 4.58 TPSA 39.8	✓ Ro5	✓ Clean	`Cn1ncc2c(=O)n(-c3ccccc3)c3c(c21)C=CC(c1ccccc1)S3`
CHEMBL4846203	P47895	6.60	405.5 Da LogP 3.40 TPSA 74.8	✓ Ro5	✓ Clean	`CC(Sc1nc2nn(C3COC3)cc2c(=O)n1-c1ccccc1)c1cccnc1`
CHEMBL5075900	P47895	6.58	164.2 Da LogP 2.29 TPSA 26.3	✓ Ro5	✓ Clean	`CC(C)Oc1ccc(C=O)cc1`
CHEMBL1589630	P47895	6.57	220.2 Da LogP 2.01 TPSA 63.5	✓ Ro5	✓ Clean	`O=Cc1ccc(N2CCCC2)c([N+](=O)[O-])c1`
CHEMBL4072941	P47895	6.57	242.3 Da LogP 3.77 TPSA 43.4	✓ Ro5	✓ Clean	`Cc1oc2cc3oc(=O)c(C)c(C)c3cc2c1C`
CHEMBL5086460	P47895	6.52	203.3 Da LogP 2.80 TPSA 20.3	✓ Ro5	✓ Clean	`Cc1cc(C=O)ccc1N1CCCCC1`
CHEMBL5090970	P47895	6.51	209.7 Da LogP 2.75 TPSA 20.3	✓ Ro5	✓ Clean	`O=Cc1ccc(N2CCCC2)c(Cl)c1`
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)…`
CHEMBL4217294	P47895	6.41	352.4 Da LogP 3.54 TPSA 63.6	✓ Ro5	✓ Clean	`O=c1c2cn[nH]c2nc(SCc2cccc(F)c2)n1-c1ccccc1`
6ZE	P47895	6.40	270.3 Da LogP 4.42 TPSA 43.4	✓ Ro5	✓ Clean	`CCCC1=C(c2cc3c(c(oc3cc2OC1=O)C)C)C`
CHEMBL5083058	P47895	6.34	284.2 Da LogP 3.89 TPSA 20.3	✓ Ro5	✓ Clean	`CCCN(CCC)c1ccc(C=O)cc1Br`
CHEMBL4849586	P47895	6.32	405.5 Da LogP 3.40 TPSA 74.8	✓ Ro5	✓ Clean	`CC(Sc1nc2nn(C3COC3)cc2c(=O)n1-c1ccccc1)c1ccccn1`
CHEMBL4857551	P47895	6.30	352.4 Da LogP 3.31 TPSA 52.2	✓ Ro5	✓ Clean	`O=c1c2cncn2nc(SCc2cccc(F)c2)n1-c1ccccc1`
CHEMBL4877915	P47895	6.28	386.5 Da LogP 3.95 TPSA 52.7	✓ Ro5	✓ Clean	`C#Cc1ccc(-n2c(SC(C)c3ccccc3)nc3c(cnn3C)c2=O)cc1`
CHEMBL4205099	P47895	6.26	406.5 Da LogP 4.42 TPSA 52.7	✓ Ro5	✓ Clean	`O=c1c2cnn(CC3CC3)c2nc(SCc2cccc(F)c2)n1-c1ccccc1`
CHEMBL5087589	P47895	6.26	239.7 Da LogP 3.78 TPSA 20.3	✓ Ro5	✓ Clean	`CCCN(CCC)c1ccc(C=O)cc1Cl`
CHEMBL4862473	P47895	6.23	442.5 Da LogP 4.16 TPSA 41.4	✓ Ro5	✓ Clean	`O=C(C1CC1)N1CCN(Cc2nc3ccccc3n2Cc2cccc(C(F)(F)F)…`
CHEMBL4859854	P47895	6.22	346.4 Da LogP 3.26 TPSA 61.9	✓ Ro5	✓ Clean	`CC(Oc1nc2c(cnn2C)c(=O)n1-c1ccccc1)c1ccccc1`
CHEMBL4865571	P47895	6.22	365.4 Da LogP 4.16 TPSA 39.8	✓ Ro5	✓ Clean	`Cn1ccc2c(=O)n(-c3ccccc3)c(SCc3cccc(F)c3)nc21`
CHEMBL4218404	P47895	6.21	422.5 Da LogP 3.66 TPSA 61.9	✓ Ro5	✓ Clean	`O=c1c2cnn(CC3COC3)c2nc(SCc2cccc(F)c2)n1-c1ccccc1`
CHEMBL4860590	P47895	6.16	387.5 Da LogP 4.14 TPSA 56.9	✓ Ro5	✓ Clean	`Cn1ncc2c(=O)n(-c3ccccc3)c3c(c21)C(=O)CC(c1ccccc…`
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](…`
CHEMBL4205427	P47895	6.12	400.9 Da LogP 4.20 TPSA 52.7	✓ Ro5	✓ Clean	`Cn1ncc2c(=O)n(-c3ccc(Cl)cc3)c(SCc3cccc(F)c3)nc21`
CHEMBL4213258	P47895	6.11	396.4 Da LogP 3.56 TPSA 61.9	✓ Ro5	✓ Clean	`COc1ccc(-n2c(SCc3cccc(F)c3)nc3c(cnn3C)c2=O)cc1`
CHEMBL4846960	P47895	6.11	350.4 Da LogP 2.84 TPSA 61.9	✓ Ro5	✓ Clean	`Cn1ncc2c(=O)n(-c3ccccc3)c(COc3cccc(F)c3)nc21`
CHEMBL1562069	P47895	6.06	256.3 Da LogP 4.11 TPSA 43.4	✓ Ro5	✓ Clean	`CCCc1cc(=O)oc2cc3oc(C)c(C)c3cc12`
CHEMBL4214000	P47895	6.00	420.5 Da LogP 4.73 TPSA 52.7	✓ Ro5	✓ Clean	`Cc1ccccc1-n1c(SCc2cccc(F)c2)nc2nn(CC3CC3)cc2c1=O`
CHEMBL4866017	P47895	6.00	392.5 Da LogP 3.46 TPSA 72.9	✓ Ro5	✓ Clean	`CC(Sc1nc2c(cnn2C)c(=O)n1-c1ccc(CO)cc1)c1ccccc1`
CHEMBL4871374	P47895	6.00	408.9 Da LogP 3.79 TPSA 41.4	✓ Ro5	✓ Clean	`O=C(C1CC1)N1CCN(Cc2nc3ccccc3n2Cc2cccc(Cl)c2)CC1`
3SR	P47895	—	442.5 Da LogP 1.03 TPSA 98.5	✓ Ro5	✓ Clean	`CC(C)CCn1c(nc2c1C(=O)N(C(=O)N2C)C)CN3CCN(CC3)C(…`
3ST	P47895	—	390.5 Da LogP 0.18 TPSA 108.1	✓ Ro5	✓ Clean	`CC(C)CCn1c(nc2c1C(=O)N(C(=O)N2C)C)CN3CCC(CC3)C(…`
3W9	P47895	—	177.2 Da LogP 2.35 TPSA 20.3	✓ Ro5	✓ Clean	`CCN(CC)c1ccc(cc1)C=O`
CHEMBL1311611	P47895	—	383.5 Da LogP 2.11 TPSA 65.1	✓ Ro5	✓ Clean	`CC(C)CCn1c(CN(C)Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C`
CHEMBL1524501	P47895	—	386.4 Da LogP 1.81 TPSA 97.3	✓ Ro5	✓ Clean	`CCCCn1c(Oc2ccc(C(=O)OC)cc2)nc2c1c(=O)n(C)c(=O)n…`
CHEMBL2360124	P47895	—	373.4 Da LogP 0.46 TPSA 74.3	✓ Ro5	✓ Clean	`Cn1c(=O)c2c(nc(N3CCOCC3)n2Cc2ccccc2F)n(C)c1=O`
CHEMBL3416557	P47895	—	476.5 Da LogP 1.34 TPSA 98.5	✓ Ro5	✓ Clean	`Cc1cccc(Cn2c(CN3CCN(C(=O)c4ccco4)CC3)nc3c2c(=O)…`
CHEMBL3416558	P47895	—	409.5 Da LogP 2.55 TPSA 65.1	✓ Ro5	✓ Clean	`CCC1CCCCN1Cc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(C…`
CHEMBL3416559	P47895	—	458.6 Da LogP 2.11 TPSA 68.3	✓ Ro5	✓ Clean	`Cc1ccc(Cn2c(CN3CCN(c4ccccc4)CC3)nc3c2c(=O)n(C)c…`
CHEMBL3416560	P47895	—	377.4 Da LogP 0.20 TPSA 104.9	✓ Ro5	✓ Clean	`Cn1c(=O)c2c(nc(SCC(N)=O)n2Cc2ccccc2F)n(C)c1=O`
CHEMBL3416561	P47895	—	479.0 Da LogP 2.46 TPSA 68.3	✓ Ro5	✓ Clean	`Cn1c(=O)c2c(nc(N3CCN(Cc4ccccc4)CC3)n2Cc2cccc(Cl…`
CHEMBL4129274	P47895	—	851.5 Da LogP 4.76 TPSA 183.3	3 viol.	Alert	`C=CC(=O)Nc1ccccc1Nc1nc(Nc2ccc(N3CCN(CCOCCOCCOCC…`
CHEMBL4290215	P47895	—	284.4 Da LogP 4.98 TPSA 17.3	✓ Ro5	✓ Clean	`Cc1ccc(-c2cn3cc(-c4ccccc4)ccc3n2)cc1`
CHEMBL4436671	P47895	—	318.4 Da LogP 4.82 TPSA 26.5	✓ Ro5	✓ Clean	`COc1cccc(-c2cn3cc(-c4ccc(F)cc4)ccc3n2)c1`
CHEMBL4437559	P47895	—	300.4 Da LogP 4.68 TPSA 26.5	✓ Ro5	✓ Clean	`COc1ccc(-c2ccc3nc(-c4ccccc4)cn3c2)cc1`
CHEMBL4437739	P47895	—	330.4 Da LogP 4.69 TPSA 35.8	✓ Ro5	✓ Clean	`COc1ccc(-c2ccc3nc(-c4ccc(OC)cc4)cn3c2)cc1`
CHEMBL4440588	P47895	—	288.3 Da LogP 4.81 TPSA 17.3	✓ Ro5	✓ Clean	`Fc1ccc(-c2ccc3nc(-c4ccccc4)cn3c2)cc1`
CHEMBL4450023	P47895	—	334.8 Da LogP 5.33 TPSA 26.5	1 viol.	✓ Clean	`COc1cccc(-c2cn3cc(-c4ccc(Cl)cc4)ccc3n2)c1`
CHEMBL4454424	P47895	—	360.4 Da LogP 4.69 TPSA 45.0	✓ Ro5	✓ Clean	`COc1ccc(-c2cn3cc(-c4ccc(OC)c(OC)c4)ccc3n2)cc1`
CHEMBL4463367	P47895	—	302.4 Da LogP 5.12 TPSA 17.3	1 viol.	✓ Clean	`Cc1ccc(-c2cn3cc(-c4ccc(F)cc4)ccc3n2)cc1`
CHEMBL4519005	P47895	—	304.8 Da LogP 5.32 TPSA 17.3	1 viol.	✓ Clean	`Clc1ccc(-c2ccc3nc(-c4ccccc4)cn3c2)cc1`
CHEMBL4526691	P47895	—	316.4 Da LogP 5.39 TPSA 17.3	1 viol.	✓ Clean	`CSc1ccc(-c2ccc3nc(-c4ccccc4)cn3c2)cc1`
CHEMBL455595	P11884	—	886.9 Da LogP -3.14 TPSA 381.7	3 viol.	✓ Clean	`CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)…`
CHEMBL4564832	P47895	—	328.4 Da LogP 4.45 TPSA 43.6	✓ Ro5	✓ Clean	`COC(=O)c1ccc(-c2ccc3nc(-c4ccccc4)cn3c2)cc1`
CHEMBL4566360	P47895	—	295.3 Da LogP 4.54 TPSA 41.1	✓ Ro5	✓ Clean	`N#Cc1cccc(-c2ccc3nc(-c4ccccc4)cn3c2)c1`
CHEMBL4579414	P47895	—	295.3 Da LogP 4.54 TPSA 41.1	✓ Ro5	✓ Clean	`N#Cc1ccc(-c2ccc3nc(-c4ccccc4)cn3c2)cc1`
CHEMBL5169766	P49189	—	298.4 Da LogP 2.55 TPSA 69.0	✓ Ro5	✓ Clean	`N#CN1CC[C@H](C(=O)Nc2ncc(-c3ccccc3)s2)C1`
M39	P47895	—	366.4 Da LogP 3.85 TPSA 63.6	✓ Ro5	✓ Clean	`Cc1ccccc1N2C(=O)c3c[nH]nc3N=C2SCc4cccc(c4)F`

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
ZINC1078308	1.000	377.4 Da LogP 0.20 TPSA 104.9	✓ Ro5	✓ Clean	`Cn1c(=O)c2c(nc(SCC(N)=O)n2Cc2ccccc2F)n(C)c1=O`
ZINC12563645	1.000	373.4 Da LogP 0.46 TPSA 74.3	✓ Ro5	✓ Clean	`Cn1c(=O)c2c(nc(N3CCOCC3)n2Cc2ccccc2F)n(C)c1=O`
ZINC13153936	1.000	386.4 Da LogP 1.81 TPSA 97.3	✓ Ro5	✓ Clean	`CCCCn1c(Oc2ccc(C(=O)OC)cc2)nc2c1c(=O)n(C)c(=O)n…`
ZINC142862208	1.000	270.3 Da LogP 4.67 TPSA 17.3	✓ Ro5	✓ Clean	`c1ccc(-c2ccc3nc(-c4ccccc4)cn3c2)cc1`
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`
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(…`
ZINC20606903	1.000	373.4 Da LogP 3.58 TPSA 75.0	✓ Ro5	✓ Clean	`COC(=O)c1cc(-c2ccc3c(c2)OCO3)nc2cc(-c3ccccc3)nn…`
ZINC233019287	1.000	284.2 Da LogP 3.89 TPSA 20.3	✓ Ro5	✓ Clean	`CCCN(CCC)c1ccc(C=O)cc1Br`
ZINC2440212	1.000	390.5 Da LogP 0.18 TPSA 108.2	✓ Ro5	✓ Clean	`CC(C)CCn1c(CN2CCC(C(N)=O)CC2)nc2c1c(=O)n(C)c(=O…`
ZINC34317654	1.000	472.6 Da LogP -0.23 TPSA 112.5	1 viol.	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC4245504	1.000	203.3 Da LogP 2.80 TPSA 20.3	✓ Ro5	✓ Clean	`Cc1cc(C=O)ccc1N1CCCCC1`
ZINC4288322	1.000	220.2 Da LogP 2.01 TPSA 63.5	✓ Ro5	✓ Clean	`O=Cc1ccc(N2CCCC2)c([N+](=O)[O-])c1`
ZINC44076059	1.000	428.5 Da LogP -0.24 TPSA 103.3	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC4930129	1.000	409.5 Da LogP 2.55 TPSA 65.1	✓ Ro5	✓ Clean	`CC[C@@H]1CCCCN1Cc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1c…`
ZINC4930135	1.000	409.5 Da LogP 2.55 TPSA 65.1	✓ Ro5	✓ Clean	`CC[C@H]1CCCCN1Cc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cc…`
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`
ZINC57122070	1.000	458.6 Da LogP 2.11 TPSA 68.3	✓ Ro5	✓ Clean	`Cc1ccc(Cn2c(CN3CCN(c4ccccc4)CC3)nc3c2c(=O)n(C)c…`
ZINC5789651	1.000	383.5 Da LogP 2.11 TPSA 65.1	✓ Ro5	✓ Clean	`CC(C)CCn1c(CN(C)Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C`
ZINC5997860	1.000	296.4 Da LogP -0.29 TPSA 75.6	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCO`
ZINC6403917	1.000	354.4 Da LogP 0.11 TPSA 84.8	✓ Ro5	✓ Clean	`CCOCCOCCOCCOCCOCCOCCOCCO`
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`
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`
ZINC3883972	0.970	234.3 Da LogP 2.40 TPSA 63.5	✓ Ro5	✓ Clean	`O=Cc1ccc(N2CCCCC2)c([N+](=O)[O-])c1`
ZINC3766874	0.940	442.5 Da LogP 3.37 TPSA 97.3	✓ Ro5	✓ Clean	`CCCCCCCCn1c(Oc2ccc(C(=O)OC)cc2)nc2c1c(=O)n(C)c(…`
ZINC306398920	0.939	206.2 Da LogP 1.62 TPSA 63.5	✓ Ro5	✓ Clean	`O=Cc1ccc(N2CCC2)c([N+](=O)[O-])c1`
ZINC407801	0.939	268.3 Da LogP 4.03 TPSA 43.4	✓ Ro5	✓ Clean	`Cc1oc2cc3oc(=O)c4c(c3cc2c1C)CCCC4`
ZINC489383	0.912	282.3 Da LogP 4.42 TPSA 43.4	✓ Ro5	✓ Clean	`Cc1oc2cc3oc(=O)c4c(c3cc2c1C)CCCCC4`
ZINC55560077	0.885	444.5 Da LogP 1.80 TPSA 68.3	✓ Ro5	✓ Clean	`Cn1c(=O)c2c(nc(CN3CCN(c4ccccc4)CC3)n2Cc2ccccc2)…`
ZINC5394756	0.879	384.3 Da LogP 2.45 TPSA 126.9	✓ Ro5	✓ Clean	`O=Cc1ccc(N2CCN(c3ccc(C=O)cc3[N+](=O)[O-])CC2)c(…`
ZINC57099725	0.855	479.0 Da LogP 2.46 TPSA 68.3	✓ Ro5	✓ Clean	`Cn1c(=O)c2c(nc(CN3CCN(c4ccccc4)CC3)n2Cc2ccc(Cl)…`
ZINC95081365	0.853	220.2 Da LogP 2.01 TPSA 63.4	✓ Ro5	✓ Clean	`O=Cc1ccc([N+](=O)[O-])c(N2CCCC2)c1`
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…`
ZINC20518723	0.849	472.6 Da LogP 2.11 TPSA 68.3	✓ Ro5	✓ Clean	`Cc1ccc(Cn2c(CN3CCN(Cc4ccccc4)CC3)nc3c2c(=O)n(C)…`
ZINC17284934	0.846	234.3 Da LogP 4.10 TPSA 37.3	✓ Ro5	✓ Clean	`CC1=C(/C=C\C(C)=C/C(=O)O)C(C)(C)CCC1`
ZINC17284937	0.846	234.3 Da LogP 4.10 TPSA 37.3	✓ Ro5	✓ Clean	`CC1=C(/C=C/C(C)=C\C(=O)O)C(C)(C)CCC1`
ZINC4430042	0.846	234.3 Da LogP 4.10 TPSA 37.3	✓ Ro5	✓ Clean	`CC1=C(/C=C/C(C)=C/C(=O)O)C(C)(C)CCC1`
ZINC8613746	0.846	234.3 Da LogP 4.10 TPSA 37.3	✓ Ro5	✓ Clean	`CC1=C(/C=C\C(C)=C\C(=O)O)C(C)(C)CCC1`
ZINC153302	0.844	226.3 Da LogP 3.45 TPSA 17.3	✓ Ro5	✓ Clean	`Cc1ccc2nc(-c3ccc(F)cc3)cn2c1`
ZINC54263441	0.843	444.5 Da LogP 1.80 TPSA 68.3	✓ Ro5	✓ Clean	`Cn1c(=O)c2c(nc(N3CCN(Cc4ccccc4)CC3)n2Cc2ccccc2)…`
ZINC57122055	0.839	462.5 Da LogP 1.94 TPSA 68.3	✓ Ro5	✓ Clean	`Cn1c(=O)c2c(nc(CN3CCN(c4ccccc4)CC3)n2Cc2ccc(F)c…`
ZINC2126459	0.838	270.3 Da LogP 4.50 TPSA 43.4	✓ Ro5	✓ Clean	`CCCCc1cc(=O)oc2cc3oc(C)c(C)c3cc12`
ZINC12531996	0.836	414.5 Da LogP 0.39 TPSA 98.5	✓ Ro5	✓ Clean	`CCCn1c(CN2CCN(C(=O)c3ccco3)CC2)nc2c1c(=O)n(C)c(…`
ZINC12651998	0.833	479.0 Da LogP 2.46 TPSA 68.3	✓ Ro5	✓ Clean	`Cn1c(=O)c2c(nc(N3CCN(Cc4ccccc4)CC3)n2Cc2ccc(Cl)…`
ZINC36615747	0.833	391.4 Da LogP 3.72 TPSA 75.0	✓ Ro5	✓ Clean	`COC(=O)c1cc(-c2ccc3c(c2)OCO3)nc2cc(-c3ccc(F)cc3…`
ZINC54263558	0.833	479.0 Da LogP 2.46 TPSA 68.3	✓ Ro5	✓ Clean	`Cn1c(=O)c2c(nc(N3CCN(Cc4ccc(Cl)cc4)CC3)n2Cc2ccc…`

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.