Ligand profile

ZINC100795811

Virtual-screening candidate from ZINC.

Bound to: KP13_03362 — Aminotransferase

Via homolog UniProt Q16773 Formula C₁₉H₁₅NO₂
Tanimoto 0.70
Mol. weight 289.33 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC100795811
UniProt (similar protein)
Q16773
Tanimoto
0.703
Target protein
KP13_03362

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 289.33 Da
LogP (Crippen) 4.35
H-bond donors 2
H-bond acceptors 2
TPSA 53.09 Ų
Rotatable bonds 4
Aromatic rings 3 / 3
Heavy atoms 22
Fraction sp³ C 0.00
Formula C₁₉H₁₅NO₂

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 53.1
  • −1 ≤ LogP ≤ 5 4.35
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 289.3
  • LogP ≤ 5 4.35
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 53.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(/C=C(\O)c1ccccc1)/C=C/c1c[nH]c2ccccc12
InChI 
InChI=1S/C19H15NO2/c21-16(12-19(22)14-6-2-1-3-7-14)11-10-15-13-20-18-9-5-4-8-17(15)18/h1-13,20,22H/b11-10+,19-12-
InChIKey 
JHVGLDQLTODGLI-XXGYVPGJSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Query
CHEMBL445966
Homolog
Q16773

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_03362.

PDB 8

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

Ligand PDB entry

ChEMBL 3

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 49

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

Compound Similarity (Tanimoto)