Ligand profile

ZINC4995542

Virtual-screening candidate from ZINC.

Bound to: KP13_01091 — luciferase-like monooxygenase

Via homolog UniProt W8QCH3 Formula C₁₆H₃₀O₉
Tanimoto 0.50
Mol. weight 366.41 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4995542
UniProt (similar protein)
W8QCH3
Tanimoto
0.500
Target protein
KP13_01091

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 366.41 Da
LogP (Crippen) 0.20
H-bond donors 0
H-bond acceptors 9
TPSA 98.75 Ų
Rotatable bonds 18
Aromatic rings 0 / 0
Heavy atoms 25
Fraction sp³ C 0.88
Formula C₁₆H₃₀O₉

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 98.8
  • −1 ≤ LogP ≤ 5 0.20
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 366.4
  • LogP ≤ 5 0.20
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 9
Veber's rules Fail
  • Rotatable bonds ≤ 10 18
  • TPSA ≤ 140 Ų 98.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCOCCOCCOC(=O)COCC(=O)OCCOCCOCC
InChI 
InChI=1S/C16H30O9/c1-3-19-5-7-21-9-11-24-15(17)13-23-14-16(18)25-12-10-22-8-6-20-4-2/h3-14H2,1-2H3
InChIKey 
WYYCSZJEQURTHC-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)