Ligand profile

ZINC1613645

Virtual-screening candidate from ZINC.

Bound to: KP13_01091 — luciferase-like monooxygenase

Via homolog UniProt W8QCH3 Formula C₁₄H₂₂O₄
Tanimoto 0.50
Mol. weight 254.33 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1613645
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 254.33 Da
LogP (Crippen) 2.52
H-bond donors 0
H-bond acceptors 4
TPSA 36.92 Ų
Rotatable bonds 10
Aromatic rings 1 / 1
Heavy atoms 18
Fraction sp³ C 0.57
Formula C₁₄H₂₂O₄

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 2.52
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 254.3
  • LogP ≤ 5 2.52
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 10
  • TPSA ≤ 140 Ų 36.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCOCCOc1ccc(OCCOCC)cc1
InChI 
InChI=1S/C14H22O4/c1-3-15-9-11-17-13-5-7-14(8-6-13)18-12-10-16-4-2/h5-8H,3-4,9-12H2,1-2H3
InChIKey 
XVXKTCGFRFLJPF-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)