Ligand profile

CHEMBL1431093

Bioactivity hit from ChEMBL on a similar protein.

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

Via homolog UniProt P9WQ81 Formula C₂₆H₂₁Cl₂N₃OS

Mol. weight 494.45 Da

Permeability High

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL1431093
UniProt (similar protein): P9WQ81
Target protein: VK055_1732

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 494.45 Da

LogP (Crippen) 2.88

H-bond donors 0

H-bond acceptors 3

TPSA 29.12 Å²

Rotatable bonds 3

Aromatic rings 4 / 6

Heavy atoms 33

Fraction sp³ C 0.15

Formula C₂₆H₂₁Cl₂N₃OS

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 29.1
−1 ≤ LogP ≤ 5 2.88

Lipinski's Rule of Five Pass 0 violations

MW ≤ 500 Da 494.4
LogP ≤ 5 2.88
H-bond donors ≤ 5 0
H-bond acceptors ≤ 10 3

Veber's rules Pass

Rotatable bonds ≤ 10 3
TPSA ≤ 140 Å² 29.1

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

O=C(C[n+]1cc(-c2ccc(Cl)cc2)n2c1CCC2)N1c2ccccc2Sc2ccccc21.[Cl-]

InChI

InChI=1S/C26H21ClN3OS.ClH/c27-19-13-11-18(12-14-19)22-16-28(25-10-5-15-29(22)25)17-26(31)30-20-6-1-3-8-23(20)32-24-9-4-2-7-21(24)30;/h1-4,6-9,11-14,16H,5,10,15,17H2;1H/q+1;/p-1

InChIKey

YXSUSGUYQVAPEC-UHFFFAOYSA-M

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 CHEMBL1431093 →
UniProt UniProt P9WQ81 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL1431093”) →

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)