Ligand profile

ZINC29123659

Virtual-screening candidate from ZINC.

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

Via homolog UniProt Q9TQS6 Formula C₁₄H₁₂O₂
Tanimoto 0.85
Mol. weight 212.25 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC29123659
UniProt (similar protein)
Q9TQS6
Tanimoto
0.850
Target protein
KP13_03564

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 212.25 Da
LogP (Crippen) 3.26
H-bond donors 1
H-bond acceptors 2
TPSA 37.30 Ų
Rotatable bonds 2
Aromatic rings 2 / 2
Heavy atoms 16
Fraction sp³ C 0.07
Formula C₁₄H₁₂O₂

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 37.3
  • −1 ≤ LogP ≤ 5 3.26
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 212.2
  • LogP ≤ 5 3.26
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 37.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(=O)c1ccc(-c2ccc(O)cc2)cc1
InChI 
InChI=1S/C14H12O2/c1-10(15)11-2-4-12(5-3-11)13-6-8-14(16)9-7-13/h2-9,16H,1H3
InChIKey 
DXXRWDCBHNIVBQ-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)