Ligand profile

ZINC2440872

Virtual-screening candidate from ZINC.

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

Via homolog UniProt Q0IG34 Formula C₁₈H₁₇N₃O₂
Tanimoto 0.62
Mol. weight 307.35 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2440872
UniProt (similar protein)
Q0IG34
Tanimoto
0.622
Target protein
KP13_05515

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 307.35 Da
LogP (Crippen) 2.99
H-bond donors 1
H-bond acceptors 4
TPSA 68.02 Ų
Rotatable bonds 6
Aromatic rings 3 / 3
Heavy atoms 23
Fraction sp³ C 0.17
Formula C₁₈H₁₇N₃O₂

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 68.0
  • −1 ≤ LogP ≤ 5 2.99
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 307.4
  • LogP ≤ 5 2.99
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 68.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(CCc1nc(-c2ccccc2)no1)NCc1ccccc1
InChI 
InChI=1S/C18H17N3O2/c22-16(19-13-14-7-3-1-4-8-14)11-12-17-20-18(21-23-17)15-9-5-2-6-10-15/h1-10H,11-13H2,(H,19,22)
InChIKey 
CWQGYXDAFVPCGP-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)