Ligand profile

ZINC3780929

Virtual-screening candidate from ZINC.

Bound to: KP13_01091 — luciferase-like monooxygenase

Via homolog UniProt W8QCH3 Formula C₁₈H₄₀O₄P₂
Tanimoto 0.53
Mol. weight 382.46 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC3780929
UniProt (similar protein)
W8QCH3
Tanimoto
0.529
Target protein
KP13_01091

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 382.46 Da
LogP (Crippen) 4.10
H-bond donors 0
H-bond acceptors 4
TPSA 36.92 Ų
Rotatable bonds 19
Aromatic rings 0 / 0
Heavy atoms 24
Fraction sp³ C 1.00
Formula C₁₈H₄₀O₄P₂

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 36.9
  • −1 ≤ LogP ≤ 5 4.10
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 382.5
  • LogP ≤ 5 4.10
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 4
Veber's rules Fail
  • Rotatable bonds ≤ 10 19
  • TPSA ≤ 140 Ų 36.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCOCCP(CCOCC)CCP(CCOCC)CCOCC
InChI 
InChI=1S/C18H40O4P2/c1-5-19-9-13-23(14-10-20-6-2)17-18-24(15-11-21-7-3)16-12-22-8-4/h5-18H2,1-4H3
InChIKey 
QCWJONLQSHEGEJ-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)