Ligand profile

ZINC3649862

Virtual-screening candidate from ZINC.

Bound to: KP13_01731 — Ubiquinone/menaquinone biosynthesis methyltransferase ubiE

Via homolog UniProt Q9FR44 Formula C₁₃H₃₁NO₄P⁺
Tanimoto 0.55
Mol. weight 296.37 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC3649862
UniProt (similar protein)
Q9FR44
Tanimoto
0.548
Target protein
KP13_01731

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 296.37 Da
LogP (Crippen) 3.19
H-bond donors 1
H-bond acceptors 3
TPSA 55.76 Ų
Rotatable bonds 12
Aromatic rings 0 / 0
Heavy atoms 19
Fraction sp³ C 1.00
Formula C₁₃H₃₁NO₄P⁺

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 55.8
  • −1 ≤ LogP ≤ 5 3.19
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 296.4
  • LogP ≤ 5 3.19
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Fail
  • Rotatable bonds ≤ 10 12
  • TPSA ≤ 140 Ų 55.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCCO[P@](=O)(O)OCC[N+](C)(C)C
InChI 
InChI=1S/C13H30NO4P/c1-5-6-7-8-9-10-12-17-19(15,16)18-13-11-14(2,3)4/h5-13H2,1-4H3/p+1
InChIKey 
MDNHUELOANFCGT-UHFFFAOYSA-O

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Query
PC
Homolog
Q9FR44

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_01731.

PDB 8

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

Ligand PDB entry

ZINC 49

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

Compound Similarity (Tanimoto)