Ligand profile

ZINC32285266

Virtual-screening candidate from ZINC.

Bound to: KP13_05515 — Aminotransferase, class V domain-containing protein

Via homolog UniProt Q0IG34 Formula C₁₈H₁₄N₄O₂
Tanimoto 0.66
Mol. weight 318.34 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC32285266
UniProt (similar protein)
Q0IG34
Tanimoto
0.657
Target protein
KP13_05515

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 318.34 Da
LogP (Crippen) 3.57
H-bond donors 0
H-bond acceptors 6
TPSA 77.84 Ų
Rotatable bonds 5
Aromatic rings 4 / 4
Heavy atoms 24
Fraction sp³ C 0.11
Formula C₁₈H₁₄N₄O₂

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 77.8
  • −1 ≤ LogP ≤ 5 3.57
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 318.3
  • LogP ≤ 5 3.57
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 77.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1ccc(-c2noc(CCc3nc(-c4ccccc4)no3)n2)cc1
InChI 
InChI=1S/C18H14N4O2/c1-3-7-13(8-4-1)17-19-15(23-21-17)11-12-16-20-18(22-24-16)14-9-5-2-6-10-14/h1-10H,11-12H2
InChIKey 
KECUONFFPPDLHK-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
CHEMBL4744771
Homolog
Q0IG34

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_05515.

PDB 7

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

Ligand PDB entry

ChEMBL 20

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)