Ligand profile

ZINC2506699

Virtual-screening candidate from ZINC.

Bound to: KP13_00140 — Zinc-type alcohol dehydrogenase-like protein

Via homolog UniProt Q8N4Q0 Formula C₁₃H₁₁Cl₂NO
Tanimoto 0.70
Mol. weight 268.14 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2506699
UniProt (similar protein)
Q8N4Q0
Tanimoto
0.697
Target protein
KP13_00140

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 268.14 Da
LogP (Crippen) 4.23
H-bond donors 2
H-bond acceptors 2
TPSA 32.26 Ų
Rotatable bonds 3
Aromatic rings 2 / 2
Heavy atoms 17
Fraction sp³ C 0.08
Formula C₁₃H₁₁Cl₂NO

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 32.3
  • −1 ≤ LogP ≤ 5 4.23
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 268.1
  • LogP ≤ 5 4.23
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 32.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
OCc1ccccc1Nc1c(Cl)cccc1Cl
InChI 
InChI=1S/C13H11Cl2NO/c14-10-5-3-6-11(15)13(10)16-12-7-2-1-4-9(12)8-17/h1-7,16-17H,8H2
InChIKey 
HFLGAAAKRFLWLN-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
DIF
Homolog
Q8N4Q0

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_00140.

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)