Ligand profile

ZINC2390188

Virtual-screening candidate from ZINC.

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

Via homolog UniProt Q0IG34 Formula C₁₅H₁₇N₃O₂
Tanimoto 0.62
Mol. weight 271.32 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2390188
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 271.32 Da
LogP (Crippen) 2.29
H-bond donors 0
H-bond acceptors 4
TPSA 59.23 Ų
Rotatable bonds 4
Aromatic rings 2 / 3
Heavy atoms 20
Fraction sp³ C 0.40
Formula C₁₅H₁₇N₃O₂

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 59.2
  • −1 ≤ LogP ≤ 5 2.29
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 271.3
  • LogP ≤ 5 2.29
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 59.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(CCc1nc(-c2ccccc2)no1)N1CCCC1
InChI 
InChI=1S/C15H17N3O2/c19-14(18-10-4-5-11-18)9-8-13-16-15(17-20-13)12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-11H2
InChIKey 
KRBBJPQSZFPMJS-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)