Ligand profile

ZINC1602461

Virtual-screening candidate from ZINC.

Bound to: KP13_32240 — putative HTH transcriptional regulator

Via homolog UniProt O68014 Formula C₈H₅Cl₃O
Tanimoto 0.57
Mol. weight 223.49 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1602461
UniProt (similar protein)
O68014
Tanimoto
0.571
Target protein
KP13_32240

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 223.49 Da
LogP (Crippen) 3.24
H-bond donors 0
H-bond acceptors 1
TPSA 17.07 Ų
Rotatable bonds 1
Aromatic rings 1 / 1
Heavy atoms 12
Fraction sp³ C 0.12
Formula C₈H₅Cl₃O

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 17.1
  • −1 ≤ LogP ≤ 5 3.24
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 223.5
  • LogP ≤ 5 3.24
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 1
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 17.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(c1ccccc1)C(Cl)(Cl)Cl
InChI 
InChI=1S/C8H5Cl3O/c9-8(10,11)7(12)6-4-2-1-3-5-6/h1-5H
InChIKey 
OAMHTTBNEJBIKA-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Query
BEZ
Homolog
O68014

External resources

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

Other ligands for this protein

Quick navigation to other ligands bound to KP13_32240.

PDB 9

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)