Ligand profile

ZINC1693912

Virtual-screening candidate from ZINC.

Bound to: KP13_04181 — Aspartate aminotransferase

Via homolog UniProt P00509 Formula C₁₈H₁₈O₂
Tanimoto 0.73
Mol. weight 266.34 Da
Permeability High
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1693912
UniProt (similar protein)
P00509
Tanimoto
0.727
Target protein
KP13_04181

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 266.34 Da
LogP (Crippen) 3.39
H-bond donors 0
H-bond acceptors 2
TPSA 34.14 Ų
Rotatable bonds 7
Aromatic rings 2 / 2
Heavy atoms 20
Fraction sp³ C 0.22
Formula C₁₈H₁₈O₂

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 34.1
  • −1 ≤ LogP ≤ 5 3.39
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 266.3
  • LogP ≤ 5 3.39
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 34.1
PAINS Alert

Matches PAINS filter: imine_one_A(321). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(CCc1ccccc1)C(=O)CCc1ccccc1
InChI 
InChI=1S/C18H18O2/c19-17(13-11-15-7-3-1-4-8-15)18(20)14-12-16-9-5-2-6-10-16/h1-10H,11-14H2
InChIKey 
UBGBMZWHIZIPRK-UHFFFAOYSA-N

Provenance

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

Method
LigQ sequence
Query
HCI
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)