Ligand profile

CHEMBL1350707

Bioactivity hit from ChEMBL on a similar protein.

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

Via homolog UniProt P9WQ81 Formula C₁₄H₁₀ClN₃OS
Mol. weight 303.77 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1350707
UniProt (similar protein)
P9WQ81
Target protein
VK055_1732

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 303.77 Da
LogP (Crippen) 4.08
H-bond donors 0
H-bond acceptors 5
TPSA 51.81 Ų
Rotatable bonds 4
Aromatic rings 3 / 3
Heavy atoms 20
Fraction sp³ C 0.07
Formula C₁₄H₁₀ClN₃OS

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 Ų and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

  • TPSA ≤ 90 Ų 51.8
  • −1 ≤ LogP ≤ 5 4.08
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 303.8
  • LogP ≤ 5 4.08
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 51.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Clc1ccc(CSc2nnc(-c3cccnc3)o2)cc1
InChI 
InChI=1S/C14H10ClN3OS/c15-12-5-3-10(4-6-12)9-20-14-18-17-13(19-14)11-2-1-7-16-8-11/h1-8H,9H2
InChIKey 
LCBAEKUWBPNRFM-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.

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)