Binder profile

ZINC1599900

Virtual-screening candidate from ZINC.

Bound to: PA2893 — long-chain-acyl-CoA synthetase

Via homolog UniProt Q8GN86 C14H9ClO2
Tanimoto 0.72
Mol. weight 244.68 Da
Permeability High
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1599900
UniProt (similar protein)
Q8GN86
Tanimoto
0.720
Target protein
PA2893

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 244.68 Da
LogP (Crippen) 3.41
H-bond donors 0
H-bond acceptors 2
TPSA 34.14 Ų
Rotatable bonds 3
Aromatic rings 2 / 2
Heavy atoms 17
Fraction sp³ C 0.00
Formula C14H9ClO2

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 244.7
  • LogP ≤ 5 3.41
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 34.1
PAINS Alert

Matches PAINS filter: imine_one_A(321). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(C(=O)c1cccc(Cl)c1)c1ccccc1
InChI 
InChI=1S/C14H9ClO2/c15-12-8-4-7-11(9-12)14(17)13(16)10-5-2-1-3-6-10/h1-9H
InChIKey 
QNWDCWUUOFHMHH-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
3BZ
Homolog
Q8GN86

External resources

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

Other binders for this protein

Quick navigation to other ligands bound to PA2893.

PDB 12

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

Ligand PDB entry

ZINC 49

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

Compound Similarity (Tanimoto)