Ligand profile

ZINC96031232

Virtual-screening candidate from ZINC.

Bound to: KP13_01731 — Ubiquinone/menaquinone biosynthesis methyltransferase ubiE

Via homolog UniProt Q9FR44 Formula C₁₆H₃₈N₂O₄P⁺
Tanimoto 0.53
Mol. weight 353.46 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC96031232
UniProt (similar protein)
Q9FR44
Tanimoto
0.531
Target protein
KP13_01731

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 353.46 Da
LogP (Crippen) 3.30
H-bond donors 2
H-bond acceptors 4
TPSA 81.78 Ų
Rotatable bonds 16
Aromatic rings 0 / 0
Heavy atoms 23
Fraction sp³ C 1.00
Formula C₁₆H₃₈N₂O₄P⁺

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 81.8
  • −1 ≤ LogP ≤ 5 3.30
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 353.5
  • LogP ≤ 5 3.30
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Fail
  • Rotatable bonds ≤ 10 16
  • TPSA ≤ 140 Ų 81.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[N+](C)(C)CCO[P@@](=O)(O)OCCCCCCCCCCCN
InChI 
InChI=1S/C16H37N2O4P/c1-18(2,3)14-16-22-23(19,20)21-15-12-10-8-6-4-5-7-9-11-13-17/h4-17H2,1-3H3/p+1
InChIKey 
NOWSHNJWUJJAAX-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)