Protein profile

KP13_03848

Ethanolamine utilization protein eutE

Genome: KpKP13

Gene: AHE43332.1 Structure source: AlphaFold + ColabFold UniProt A0A0H3GVZ5

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Amino acids 467

Annotations 3

Features 14

PDB binders 10

Druggability 0.559

Overview

Basic information about this protein and its source genome.

Accession: KP13_03848
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: AHE43332.1
Status: annotated
Amino acids: 467
Structure source: AlphaFold + ColabFold

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. GO:0008774 Catalysis of the reaction: acetaldehyde + CoA + NAD+ = acetyl-CoA + NADH + H+.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 24.119
Human E-value: 3.62e-08
Gut microbiome off-target: hit
Essential (DEG): N
DEG identity (%): 0.0
Localization: Cytoplasmic
ColabFold pLDDT: 94.43

Selected Druggability evidence

AlphaFold / UniProt model

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 0.559

Structure A0A0H3GVZ5

Pocket Pocket 22

P2Rank 0.908

Structure A0A0H3GVZ5

Pocket Pocket 1

ColabFold model

FPocket 0.907 · Pocket 17

P2Rank 0.884 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 45 / 4744 genomes with a hit

Normalized 0.009

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

3 GO

Gene Ontology (GO)

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.
GO:0008774 Catalysis of the reaction: acetaldehyde + CoA + NAD+ = acetyl-CoA + NADH + H+.

Sequence Features

Domain/signature hits from InterPro and related databases.

14 records

Show feature table

Start	End	DB	Term	Name
31	461	CDD	cd07121	ALDH_EutE
31	461	InterPro	IPR012408	Acetaldehyde/propionaldehyde dehydrogenase, EutE/PduP-related
241	427	Gene3D	G3DSA:3.40.309.10	Aldehyde Dehydrogenase; Chain A, domain 2
241	427	InterPro	IPR016163	Aldehyde dehydrogenase, C-terminal
37	237	Gene3D	G3DSA:3.40.605.10	Aldehyde Dehydrogenase; Chain A, domain 1
37	237	InterPro	IPR016162	Aldehyde dehydrogenase, N-terminal
35	458	SUPERFAMILY	SSF53720	ALDH-like
35	458	InterPro	IPR016161	Aldehyde/histidinol dehydrogenase
32	415	PANTHER	PTHR11699	ALDEHYDE DEHYDROGENASE-RELATED
34	422	Pfam	PF00171	Aldehyde dehydrogenase family
34	422	InterPro	IPR015590	Aldehyde dehydrogenase domain
241	427	FunFam	G3DSA:3.40.309.10:FF:000020	Ethanolamine utilization aldehyde dehydrogenase
1	467	PIRSF	PIRSF036410	EutE_PduP
1	467	InterPro	IPR012408	Acetaldehyde/propionaldehyde dehydrogenase, EutE/PduP-related

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 + 2

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

Entry	Method	Resolution	Chain	Coverage	Links	Status
AlphaFold AF_A0A0H3GVZ5	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_03848	ColabFold	—	—	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
22				0.559
21				0.013
23				0.003

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	Sticks	Spheres	Surfaces	Score	Probability	Labels	Zoom	Positions
1				31.19	0.908
2				0.63	0.001

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
17				0.907
18				0.01
20				0.006

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	Sticks	Spheres	Surfaces	Score	Probability	Labels	Zoom	Positions
1				27.68	0.884

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.

140 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
5OZ	5EK6	G7VCG0	72.1 Da LogP 0.84 TPSA 17.1	✓ Ro5	✓ Clean	`CC(C)C=O`
8YP	5U0L	A1U5W8	156.3 Da LogP 3.33 TPSA 17.1	✓ Ro5	✓ Clean	`CCCCCCCCCC=O`
DPR	2EJ6	Q5SI02	115.1 Da LogP -0.18 TPSA 49.3	✓ Ro5	✓ Clean	`C1C[C@@H](NC1)C(=O)O`
G3H	1QI1	Q59931	170.1 Da LogP -1.34 TPSA 104.1	✓ Ro5	✓ Clean	`C([C@H](C=O)O)OP(=O)(O)O`
G3P	1QI1	Q59931	172.1 Da LogP -1.55 TPSA 107.2	✓ Ro5	✓ Clean	`C([C@H](COP(=O)(O)O)O)O`
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)…`

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`
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…`
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`
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`
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`
ZINC1693894	1.000	212.4 Da LogP 4.89 TPSA 17.1	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCC=O`
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…`
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`
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…`
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`
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)…`
ZINC43061660	0.842	210.4 Da LogP 4.66 TPSA 17.1	✓ Ro5	✓ Clean	`CCCCCC/C=C\CCCCCC=O`
ZINC43061664	0.842	210.4 Da LogP 4.66 TPSA 17.1	✓ Ro5	✓ Clean	`CCCCCC/C=C/CCCCCC=O`
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…`
ZINC3883876	0.829	252.3 Da LogP 2.79 TPSA 43.6	✓ Ro5	✓ Clean	`COC(=O)c1ccc2nc(-c3ccccc3)cn2c1`
ZINC57122089	0.828	493.0 Da LogP 2.77 TPSA 68.3	✓ Ro5	✓ Clean	`Cc1ccc(Cn2c(CN3CCN(c4cccc(Cl)c4)CC3)nc3c2c(=O)n…`
ZINC57010881	0.825	476.6 Da LogP 2.25 TPSA 68.3	✓ Ro5	✓ Clean	`Cc1ccc(Cn2c(CN3CCN(c4ccc(F)cc4)CC3)nc3c2c(=O)n(…`
ZINC1238419	0.824	357.4 Da LogP 1.22 TPSA 65.1	✓ Ro5	✓ Clean	`Cn1c(=O)c2c(nc(N3CCCC3)n2Cc2ccccc2F)n(C)c1=O`
ZINC55558941	0.821	458.6 Da LogP 2.11 TPSA 68.3	✓ Ro5	✓ Clean	`Cc1cccc(Cn2c(N3CCN(Cc4ccccc4)CC3)nc3c2c(=O)n(C)…`
ZINC8775370	0.821	458.6 Da LogP 2.11 TPSA 68.3	✓ Ro5	✓ Clean	`Cc1cccc(CN2CCN(c3nc4c(c(=O)n(C)c(=O)n4C)n3Cc3cc…`

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.