Protein profile

VK055_4528

aldehyde dehydrogenase family protein

Genome: KpATCC43816

Gene: AIK83066.1 Structure source: AlphaFold + ColabFold UniProt A0A060VEA6

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Amino acids 506

Annotations 5

Features 16

PDB binders 12

Druggability 0.96

Overview

Basic information about this protein and its source genome.

Accession: VK055_4528
Assembly: Klebsiella pneumoniae subsp. pneumoniae strain ATCC 43816 KPPR1, complete genome
Gene: AIK83066.1
Status: annotated
Amino acids: 506
Structure source: AlphaFold + ColabFold

1.2.1.- 1.2.1.48

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. GO:0050061 Catalysis of the reaction: a long-chain fatty aldehyde + H2O + NAD+ = a long-chain fatty acid + 2 H+ + NADH.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 45.333
Human E-value: 1.2899999999999997e-54
Gut microbiome off-target: hit
Essential (DEG): Y
DEG identity (%): 40.625
DEG E-value: 3.76e-121
Localization: Cytoplasmic
ColabFold pLDDT: 97.91

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 0.96

Structure A0A060VEA6

Pocket Pocket 1

P2Rank 0.917

Structure A0A060VEA6

Pocket Pocket 1

ColabFold model

FPocket 0.405 · Pocket 2

P2Rank 0.935 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 189 / 4744 genomes with a hit

Normalized 0.04

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

2 EC 3 GO

Enzyme Commission (EC)

Gene Ontology (GO)

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.
GO:0050061 Catalysis of the reaction: a long-chain fatty aldehyde + H2O + NAD+ = a long-chain fatty acid + 2 H+ + NADH.

Sequence Features

Domain/signature hits from InterPro and related databases.

16 records

Show feature table

Start	End	DB	Term	Name
12	503	PANTHER	PTHR43111	ALDEHYDE DEHYDROGENASE B-RELATED
14	498	SUPERFAMILY	SSF53720	ALDH-like
14	498	InterPro	IPR016161	Aldehyde/histidinol dehydrogenase
34	493	Pfam	PF00171	Aldehyde dehydrogenase family
34	493	InterPro	IPR015590	Aldehyde dehydrogenase domain
31	286	FunFam	G3DSA:3.40.605.10:FF:000001	Aldehyde dehydrogenase 1
294	305	ProSitePatterns	PS00070	Aldehyde dehydrogenases cysteine active site.
294	305	InterPro	IPR016160	Aldehyde dehydrogenase, cysteine active site
261	268	ProSitePatterns	PS00687	Aldehyde dehydrogenases glutamic acid active site.
261	268	InterPro	IPR029510	Aldehyde dehydrogenase, glutamic acid active site
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
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

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_A0A060VEA6	AlphaFold	—	—	full sequence	—	Viewing
ColabFold VK055_4528	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
1				0.96

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	22.98	0.885
2	9.37	0.503
3	3.01	0.099

Pockets (FPOCKET)

Showing top-ranked FPocket candidates by druggability. Druggability is color-coded: high (0.7 or higher), medium (0.4 to 0.69), low (below 0.4).

FPOCKET	Sticks	Spheres	Surfaces	Druggability	Labels	Zoom	Positions
2				0.405
7				0.357
12				0.28

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	19.59	0.841
2	7.29	0.38
3	4.18	0.17
4	1.45	0.019

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.

162 records

Highest-confidence structural evidence: ligands co-crystallized with this exact protein. If the source PDB is loaded in TPW, use Open crystal to inspect it in the structure viewer.

No PDB structure with a co-crystallized ligand found for this exact protein.

Structural evidence inferred from similar proteins. The source crystal indicates where the ligand was observed; the UniProt column identifies the homologous protein carrying that ligand.

Ligand	Source crystal	UniProt (homolog)	MW · LogP · TPSA	Lipinski	PAINS	SMILES
2NO	4FQF	P05091	46.0 Da LogP 0.10 TPSA 49.3	✓ Ro5	✓ Clean	`N(=O)[O]`
3AK	4KWF	P05091	237.3 Da LogP 2.42 TPSA 37.4	✓ Ro5	✓ Clean	`c1ccc(cc1)CN2c3ccccc3C(=O)C2=O`
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`
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)…`
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…`
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…`
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`
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@…`
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`
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…`
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…`
CHEMBL4859904	P47895	7.22	418.5 Da LogP 4.08 TPSA 61.9	✓ Ro5	✓ Clean	`CC(Sc1nc2nn(CC3COC3)cc2c(=O)n1-c1ccccc1)c1ccccc1`
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)(=…`
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)(…`
CHEMBL113113	P05091	7.16	298.3 Da LogP 2.54 TPSA 79.9	✓ Ro5	✓ Clean	`O=c1c(-c2ccc(O)cc2)coc2cc(OCCO)ccc12`
CHEMBL4848258	P47895	7.14	362.5 Da LogP 3.97 TPSA 52.7	✓ Ro5	✓ Clean	`CC(Sc1nc2c(cnn2C)c(=O)n1-c1ccccc1)c1ccccc1`
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…`
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`
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`
CHEMBL4855442	P47895	7.02	363.4 Da LogP 3.37 TPSA 65.6	✓ Ro5	✓ Clean	`CC(Sc1nc2c(cnn2C)c(=O)n1-c1ccccc1)c1cccnc1`
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`
CHEMBL4849624	P47895	7.00	364.4 Da LogP 2.76 TPSA 78.5	✓ Ro5	✓ Clean	`CC(Sc1nc2c(cnn2C)c(=O)n1-c1ccccc1)c1cncnc1`
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`
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)…`
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…`
CHEMBL113058	P05091	6.92	354.4 Da LogP 4.10 TPSA 79.9	✓ Ro5	✓ Clean	`O=c1c(-c2ccc(O)cc2)coc2cc(OCCCCCCO)ccc12`
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`
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`
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`
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`
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…`
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(…`
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`
CHEMBL3660729	P05091	6.76	422.5 Da LogP 3.18 TPSA 88.4	✓ Ro5	✓ Clean	`CS(=O)(=O)Nc1ccc(-c2coc3cc(C#CC4CCNCC4)ccc3c2=O…`
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`
CHEMBL112165	P05091	6.75	294.3 Da LogP 3.73 TPSA 59.7	✓ Ro5	✓ Clean	`C=CCOc1ccc2c(=O)c(-c3ccc(O)cc3)coc2c1`
CHEMBL4213859	P47895	6.75	394.5 Da LogP 3.80 TPSA 52.7	✓ Ro5	✓ Clean	`Cn1ncc2c(=O)n(CCc3ccccc3)c(SCc3cccc(F)c3)nc21`
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`
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`
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`

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`
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…`
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…`
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(…`
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…`
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`
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@…`
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`
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`
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`
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`
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`

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.