Ligand profile

ZINC71462836

Virtual-screening candidate from ZINC.

Bound to: KP13_04642 — putative HTH-type transcriptional regulator ltrA

Via homolog UniProt P52679 Formula C₈H₆Cl₂O₃
Tanimoto 0.54
Mol. weight 221.04 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC71462836
UniProt (similar protein)
P52679
Tanimoto
0.542
Target protein
KP13_04642

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 221.04 Da
LogP (Crippen) 2.33
H-bond donors 2
H-bond acceptors 2
TPSA 57.53 Ų
Rotatable bonds 2
Aromatic rings 1 / 1
Heavy atoms 13
Fraction sp³ C 0.12
Formula C₈H₆Cl₂O₃

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 57.5
  • −1 ≤ LogP ≤ 5 2.33
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 221.0
  • LogP ≤ 5 2.33
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 57.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)Cc1cc(Cl)cc(Cl)c1O
InChI 
InChI=1S/C8H6Cl2O3/c9-5-1-4(2-7(11)12)8(13)6(10)3-5/h1,3,13H,2H2,(H,11,12)
InChIKey 
NKNKBVVUEYMSAJ-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
T6C
Homolog
P52679

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_04642.

PDB 4

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

Ligand PDB entry

ZINC 47

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

Compound Similarity (Tanimoto)