Ligand profile

CHEMBL1425139

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_1732 — adenosylmethionine-8-amino-7-oxononanoate transaminase

Via homolog UniProt P9WQ81 Formula C₂₅H₃₄N₆OS

Mol. weight 466.66 Da

Permeability High

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL1425139
UniProt (similar protein): P9WQ81
Target protein: VK055_1732

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 466.66 Da

LogP (Crippen) 3.72

H-bond donors 1

H-bond acceptors 7

TPSA 75.42 Å²

Rotatable bonds 9

Aromatic rings 3 / 4

Heavy atoms 33

Fraction sp³ C 0.52

Formula C₂₅H₃₄N₆OS

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

Estimated from TPSA and LogP only: TPSA ≤ 90 Å² and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

TPSA ≤ 90 Å² 75.4
−1 ≤ LogP ≤ 5 3.72

Lipinski's Rule of Five Pass 0 violations

MW ≤ 500 Da 466.7
LogP ≤ 5 3.72
H-bond donors ≤ 5 1
H-bond acceptors ≤ 10 7

Veber's rules Pass

Rotatable bonds ≤ 10 9
TPSA ≤ 140 Å² 75.4

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

Cc1ccc(Cc2c(C)nc3nc(SCC(=O)NCCCN4CCCCC4)nn3c2C)cc1

InChI

InChI=1S/C25H34N6OS/c1-18-8-10-21(11-9-18)16-22-19(2)27-24-28-25(29-31(24)20(22)3)33-17-23(32)26-12-7-15-30-13-5-4-6-14-30/h8-11H,4-7,12-17H2,1-3H3,(H,26,32)

InChIKey

ZEIMXTUOHJRXRT-UHFFFAOYSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method: LigQ nearest_k
Source: ChEMBL
Activity: active
Binding sites: PF00202

External resources

Open this ligand in third-party databases and cheminformatics tools.

ChEMBL ChEMBL compound CHEMBL1425139 →
UniProt UniProt P9WQ81 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL1425139”) →

Other ligands for this protein

Quick navigation to other ligands bound to VK055_1732.

PDB 26

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 99

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 50

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)