Ligand profile

ZINC82292866

Virtual-screening candidate from ZINC.

Bound to: KP13_04181 — Aspartate aminotransferase

Via homolog UniProt P00509 Formula C₁₃H₁₆N₂O₂
Tanimoto 0.73
Mol. weight 232.28 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC82292866
UniProt (similar protein)
P00509
Tanimoto
0.730
Target protein
KP13_04181

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 232.28 Da
LogP (Crippen) 1.77
H-bond donors 3
H-bond acceptors 2
TPSA 65.12 Ų
Rotatable bonds 6
Aromatic rings 2 / 2
Heavy atoms 17
Fraction sp³ C 0.31
Formula C₁₃H₁₆N₂O₂

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 65.1
  • −1 ≤ LogP ≤ 5 1.77
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 232.3
  • LogP ≤ 5 1.77
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 65.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)CCNCCc1c[nH]c2ccccc12
InChI 
InChI=1S/C13H16N2O2/c16-13(17)6-8-14-7-5-10-9-15-12-4-2-1-3-11(10)12/h1-4,9,14-15H,5-8H2,(H,16,17)
InChIKey 
WEWYHASJJYXQOQ-UHFFFAOYSA-N

Provenance

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

Method
LigQ sequence
Query
IOP
Homolog
P00509

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_04181.

PDB 39

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

Ligand PDB entry

ChEMBL 1

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)