Ligand profile

ZINC1690614

Virtual-screening candidate from ZINC.

Bound to: KP13_03745 — putative aminotransferase

Via homolog UniProt Q56232 Formula C₁₂H₁₁NO₄
Tanimoto 0.74
Mol. weight 233.22 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1690614
UniProt (similar protein)
Q56232
Tanimoto
0.743
Target protein
KP13_03745

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 233.22 Da
LogP (Crippen) 1.50
H-bond donors 3
H-bond acceptors 2
TPSA 90.39 Ų
Rotatable bonds 4
Aromatic rings 2 / 2
Heavy atoms 17
Fraction sp³ C 0.17
Formula C₁₂H₁₁NO₄

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 90.4
  • −1 ≤ LogP ≤ 5 1.50
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 233.2
  • LogP ≤ 5 1.50
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 90.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)C(Cc1c[nH]c2ccccc12)C(=O)O
InChI 
InChI=1S/C12H11NO4/c14-11(15)9(12(16)17)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5H2,(H,14,15)(H,16,17)
InChIKey 
ITCBQDSHBFHATN-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
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)