Ligand profile

ZINC2537758

Virtual-screening candidate from ZINC.

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

Via homolog UniProt Q0IG34 Formula C₁₀H₈N₂O₃
Tanimoto 0.63
Mol. weight 204.19 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2537758
UniProt (similar protein)
Q0IG34
Tanimoto
0.632
Target protein
KP13_05515

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 204.19 Da
LogP (Crippen) 1.36
H-bond donors 1
H-bond acceptors 4
TPSA 76.22 Ų
Rotatable bonds 3
Aromatic rings 2 / 2
Heavy atoms 15
Fraction sp³ C 0.10
Formula C₁₀H₈N₂O₃

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 76.2
  • −1 ≤ LogP ≤ 5 1.36
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 204.2
  • LogP ≤ 5 1.36
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 76.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)Cc1nc(-c2ccccc2)no1
InChI 
InChI=1S/C10H8N2O3/c13-9(14)6-8-11-10(12-15-8)7-4-2-1-3-5-7/h1-5H,6H2,(H,13,14)
InChIKey 
FTUATJKDOQCWME-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)