Ligand profile

ZINC1561236

Virtual-screening candidate from ZINC.

Bound to: KP13_02488 — Malate/L-lactate dehydrogenase domain-containing protein

Via homolog UniProt Q4U331 Formula C₆H₄Cl₃NO
Tanimoto 0.54
Mol. weight 212.46 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1561236
UniProt (similar protein)
Q4U331
Tanimoto
0.536
Target protein
KP13_02488

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 212.46 Da
LogP (Crippen) 2.57
H-bond donors 1
H-bond acceptors 1
TPSA 32.86 Ų
Rotatable bonds 1
Aromatic rings 1 / 1
Heavy atoms 11
Fraction sp³ C 0.17
Formula C₆H₄Cl₃NO

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 32.9
  • −1 ≤ LogP ≤ 5 2.57
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 212.5
  • LogP ≤ 5 2.57
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 1
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 32.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(c1ccc[nH]1)C(Cl)(Cl)Cl
InChI 
InChI=1S/C6H4Cl3NO/c7-6(8,9)5(11)4-2-1-3-10-4/h1-3,10H
InChIKey 
BBFDGMDENAEMKF-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
PYC
Homolog
Q4U331

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_02488.

PDB 2

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

Ligand PDB entry

ZINC 17

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

Compound Similarity (Tanimoto)