Ligand profile

ZINC403523

Virtual-screening candidate from ZINC.

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

Via homolog UniProt Q8N4Q0 Formula C₁₄H₁₃NO₂
Tanimoto 0.61
Mol. weight 227.26 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC403523
UniProt (similar protein)
Q8N4Q0
Tanimoto
0.606
Target protein
KP13_00140

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 227.26 Da
LogP (Crippen) 3.06
H-bond donors 2
H-bond acceptors 2
TPSA 49.33 Ų
Rotatable bonds 4
Aromatic rings 2 / 2
Heavy atoms 17
Fraction sp³ C 0.07
Formula C₁₄H₁₃NO₂

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 49.3
  • −1 ≤ LogP ≤ 5 3.06
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 227.3
  • LogP ≤ 5 3.06
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 49.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)Cc1ccccc1Nc1ccccc1
InChI 
InChI=1S/C14H13NO2/c16-14(17)10-11-6-4-5-9-13(11)15-12-7-2-1-3-8-12/h1-9,15H,10H2,(H,16,17)
InChIKey 
NJFCAWNKWPIBAG-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)