Ligand profile

ZINC254509393

Virtual-screening candidate from ZINC.

Bound to: KP13_03564 — Gfo/Idh/MocA family oxidoreductase

Via homolog UniProt Q9TQS6 Formula C₁₄H₁₂N₂O₂
Tanimoto 0.74
Mol. weight 240.26 Da
Permeability High
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC254509393
UniProt (similar protein)
Q9TQS6
Tanimoto
0.739
Target protein
KP13_03564

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 240.26 Da
LogP (Crippen) 4.01
H-bond donors 1
H-bond acceptors 4
TPSA 62.02 Ų
Rotatable bonds 3
Aromatic rings 2 / 2
Heavy atoms 18
Fraction sp³ C 0.07
Formula C₁₄H₁₂N₂O₂

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 62.0
  • −1 ≤ LogP ≤ 5 4.01
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 240.3
  • LogP ≤ 5 4.01
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 62.0
PAINS Alert

Matches PAINS filter: azo_A(324). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(=O)c1ccc(N=Nc2ccc(O)cc2)cc1
InChI 
InChI=1S/C14H12N2O2/c1-10(17)11-2-4-12(5-3-11)15-16-13-6-8-14(18)9-7-13/h2-9,18H,1H3
InChIKey 
WSJNBEDQXYXNRE-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
AC6
Homolog
Q9TQS6

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_03564.

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)