Ligand profile

ZINC157940

Virtual-screening candidate from ZINC.

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

Via homolog UniProt P52679 Formula C₆H₃Cl₃O₂
Tanimoto 0.56
Mol. weight 213.45 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC157940
UniProt (similar protein)
P52679
Tanimoto
0.556
Target protein
KP13_04642

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 213.45 Da
LogP (Crippen) 3.06
H-bond donors 2
H-bond acceptors 2
TPSA 40.46 Ų
Rotatable bonds 0
Aromatic rings 1 / 1
Heavy atoms 11
Fraction sp³ C 0.00
Formula C₆H₃Cl₃O₂

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 40.5
  • −1 ≤ LogP ≤ 5 3.06
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 213.4
  • LogP ≤ 5 3.06
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 0
  • TPSA ≤ 140 Ų 40.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Oc1c(Cl)cc(Cl)c(O)c1Cl
InChI 
InChI=1S/C6H3Cl3O2/c7-2-1-3(8)6(11)4(9)5(2)10/h1,10-11H
InChIKey 
NHOATJNESSAPCQ-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)