Binder profile

ZINC12538671

Virtual-screening candidate from ZINC.

Bound to: PA3860 — acyl-CoA synthetase

Via homolog UniProt Q94696 C14H9Cl2N3O
Tanimoto 0.66
Mol. weight 306.15 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC12538671
UniProt (similar protein)
Q94696
Tanimoto
0.659
Target protein
PA3860

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 306.15 Da
LogP (Crippen) 4.12
H-bond donors 2
H-bond acceptors 2
TPSA 57.78 Ų
Rotatable bonds 2
Aromatic rings 3 / 3
Heavy atoms 20
Fraction sp³ C 0.00
Formula C14H9Cl2N3O

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 306.2
  • LogP ≤ 5 4.12
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 57.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(Nc1nc2ccccc2[nH]1)c1cc(Cl)ccc1Cl
InChI 
InChI=1S/C14H9Cl2N3O/c15-8-5-6-10(16)9(7-8)13(20)19-14-17-11-3-1-2-4-12(11)18-14/h1-7H,(H2,17,18,19,20)
InChIKey 
OGSXKFHBSZQWKF-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL1375740
Homolog
Q94696

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 4

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

Compound Potency (pchembl)

ZINC 49

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

Compound Similarity (Tanimoto)