Ligand profile

ZINC145462956

Virtual-screening candidate from ZINC.

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

Via homolog UniProt Q9X9P9 Formula C₁₄H₁₂N₂O₂
Tanimoto 0.62
Mol. weight 240.26 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC145462956
UniProt (similar protein)
Q9X9P9
Tanimoto
0.615
Target protein
KP13_04940

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 240.26 Da
LogP (Crippen) 2.32
H-bond donors 0
H-bond acceptors 4
TPSA 59.92 Ų
Rotatable bonds 5
Aromatic rings 2 / 2
Heavy atoms 18
Fraction sp³ C 0.14
Formula C₁₄H₁₂N₂O₂

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 59.9
  • −1 ≤ LogP ≤ 5 2.32
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 240.3
  • LogP ≤ 5 2.32
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 59.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(CCC(=O)c1ccccn1)c1ccccn1
InChI 
InChI=1S/C14H12N2O2/c17-13(11-5-1-3-9-15-11)7-8-14(18)12-6-2-4-10-16-12/h1-6,9-10H,7-8H2
InChIKey 
OVBYRKDBCFPQOA-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
6PC
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)