Ligand profile

ZINC1070912

Virtual-screening candidate from ZINC.

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

Via homolog UniProt Q9X9P9 Formula C₂₀H₁₄O₂
Tanimoto 0.61
Mol. weight 286.33 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1070912
UniProt (similar protein)
Q9X9P9
Tanimoto
0.611
Target protein
KP13_04940

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 286.33 Da
LogP (Crippen) 4.15
H-bond donors 0
H-bond acceptors 2
TPSA 34.14 Ų
Rotatable bonds 4
Aromatic rings 3 / 3
Heavy atoms 22
Fraction sp³ C 0.00
Formula C₂₀H₁₄O₂

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 4.15
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 286.3
  • LogP ≤ 5 4.15
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 34.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(c1ccccc1)c1ccc(C(=O)c2ccccc2)cc1
InChI 
InChI=1S/C20H14O2/c21-19(15-7-3-1-4-8-15)17-11-13-18(14-12-17)20(22)16-9-5-2-6-10-16/h1-14H
InChIKey 
NPENBPVOAXERED-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)