Binder profile

CHEMBL1326967

Bioactivity hit from ChEMBL on a similar protein.

Bound to: PA3860 — acyl-CoA synthetase

Via homolog UniProt Q94696 C13H10N2S
Mol. weight 226.30 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1326967
UniProt (similar protein)
Q94696
Target protein
PA3860

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 226.30 Da
LogP (Crippen) 3.55
H-bond donors 1
H-bond acceptors 3
TPSA 38.91 Ų
Rotatable bonds 1
Aromatic rings 3 / 3
Heavy atoms 16
Fraction sp³ C 0.00
Formula C13H10N2S

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.

Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 226.3
  • LogP ≤ 5 3.55
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 38.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Nc1ccc2nc(-c3ccccc3)sc2c1
InChI 
InChI=1S/C13H10N2S/c14-10-6-7-11-12(8-10)16-13(15-11)9-4-2-1-3-5-9/h1-8H,14H2
InChIKey 
KRLJYUSJAVJLTM-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Source
ChEMBL
Activity
Active
Curation
pdb_similarity_tanimoto
Binding sites
PF00501

External resources

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

Other binders for this protein

Quick navigation to other ligands bound to PA3860.

PDB 8

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

Ligand PDB entry

ChEMBL 3

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)