Ligand profile

ZINC2559489

Virtual-screening candidate from ZINC.

Bound to: KP13_03745 — putative aminotransferase

Via homolog UniProt Q56232 Formula C₁₃H₁₆N₄O₂
Tanimoto 0.69
Mol. weight 260.30 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2559489
UniProt (similar protein)
Q56232
Tanimoto
0.690
Target protein
KP13_03745

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 260.30 Da
LogP (Crippen) -0.36
H-bond donors 4
H-bond acceptors 3
TPSA 114.00 Ų
Rotatable bonds 5
Aromatic rings 2 / 2
Heavy atoms 19
Fraction sp³ C 0.23
Formula C₁₃H₁₆N₄O₂

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

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 114.0
  • −1 ≤ LogP ≤ 5 -0.36
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 260.3
  • LogP ≤ 5 -0.36
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 114.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
NC(=O)CNC(=O)[C@@H](N)Cc1c[nH]c2ccccc12
InChI 
InChI=1S/C13H16N4O2/c14-10(13(19)17-7-12(15)18)5-8-6-16-11-4-2-1-3-9(8)11/h1-4,6,10,16H,5,7,14H2,(H2,15,18)(H,17,19)/t10-/m0/s1
InChIKey 
AAERTEZFXPAESI-JTQLQIEISA-N

Provenance

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

Method
LigQ nearest_k
Query
TRP
Homolog
Q56232

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_03745.

PDB 7

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

Ligand PDB entry

ZINC 49

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

Compound Similarity (Tanimoto)