Ligand profile

ZINC196806630

Virtual-screening candidate from ZINC.

Bound to: KP13_01091 — luciferase-like monooxygenase

Via homolog UniProt W8QCH3 Formula C₈H₁₇N₃O₃
Tanimoto 0.52
Mol. weight 203.24 Da
Permeability High
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC196806630
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 203.24 Da
LogP (Crippen) 1.37
H-bond donors 0
H-bond acceptors 4
TPSA 76.45 Ų
Rotatable bonds 10
Aromatic rings 0 / 0
Heavy atoms 14
Fraction sp³ C 1.00
Formula C₈H₁₇N₃O₃

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 76.5
  • −1 ≤ LogP ≤ 5 1.37
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 203.2
  • LogP ≤ 5 1.37
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 10
  • TPSA ≤ 140 Ų 76.5
PAINS Alert

Matches PAINS filter: azo_A(324). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCOCCOCCOCCN=[N+]=[N-]
InChI 
InChI=1S/C8H17N3O3/c1-2-12-5-6-14-8-7-13-4-3-10-11-9/h2-8H2,1H3
InChIKey 
QCKRVSYHRAABCY-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)