Ligand profile

ZINC116265921

Virtual-screening candidate from ZINC.

Bound to: KP13_01091 — luciferase-like monooxygenase

Via homolog UniProt W8QCH3 Formula C₉H₁₈O₅
Tanimoto 0.52
Mol. weight 206.24 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC116265921
UniProt (similar protein)
W8QCH3
Tanimoto
0.524
Target protein
KP13_01091

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 206.24 Da
LogP (Crippen) 1.21
H-bond donors 0
H-bond acceptors 5
TPSA 53.99 Ų
Rotatable bonds 8
Aromatic rings 0 / 0
Heavy atoms 14
Fraction sp³ C 0.89
Formula C₉H₁₈O₅

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 54.0
  • −1 ≤ LogP ≤ 5 1.21
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 206.2
  • LogP ≤ 5 1.21
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 54.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCOCCOCCOC(=O)OCC
InChI 
InChI=1S/C9H18O5/c1-3-11-5-6-12-7-8-14-9(10)13-4-2/h3-8H2,1-2H3
InChIKey 
DIKVTMVGJKLRNS-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
P4G
Homolog
W8QCH3

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_01091.

PDB 1

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ZINC 17

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)