Ligand profile

ZINC34057267

Virtual-screening candidate from ZINC.

Bound to: KP13_04940 — N-methyl-L-tryptophan oxidase

Via homolog UniProt Q9X9P9 Formula C₁₉H₁₄O₂
Tanimoto 0.68
Mol. weight 274.32 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC34057267
UniProt (similar protein)
Q9X9P9
Tanimoto
0.684
Target protein
KP13_04940

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 274.32 Da
LogP (Crippen) 4.72
H-bond donors 1
H-bond acceptors 1
TPSA 37.30 Ų
Rotatable bonds 3
Aromatic rings 3 / 3
Heavy atoms 21
Fraction sp³ C 0.00
Formula C₁₉H₁₄O₂

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 37.3
  • −1 ≤ LogP ≤ 5 4.72
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 274.3
  • LogP ≤ 5 4.72
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 1
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 37.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)c1ccc(-c2ccc(-c3ccccc3)cc2)cc1
InChI 
InChI=1S/C19H14O2/c20-19(21)18-12-10-17(11-13-18)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-13H,(H,20,21)
InChIKey 
BJHHREPACLZKDA-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
BEZ
Homolog
Q9X9P9

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_04940.

PDB 11

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)