Ligand profile

ZINC141222117

Virtual-screening candidate from ZINC.

Bound to: KP13_00956 — 3-demethylubiquinone-9 3-methyltransferase

Via homolog UniProt Q9FR44 Formula C₁₃H₂₉NO₆P⁺
Tanimoto 0.50
Mol. weight 326.35 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC141222117
UniProt (similar protein)
Q9FR44
Tanimoto
0.500
Target protein
KP13_00956

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 326.35 Da
LogP (Crippen) 1.81
H-bond donors 1
H-bond acceptors 5
TPSA 82.06 Ų
Rotatable bonds 10
Aromatic rings 0 / 0
Heavy atoms 21
Fraction sp³ C 0.92
Formula C₁₃H₂₉NO₆P⁺

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 82.1
  • −1 ≤ LogP ≤ 5 1.81
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 326.4
  • LogP ≤ 5 1.81
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 10
  • TPSA ≤ 140 Ų 82.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCC(C)(C)C(=O)OCCO[P@](=O)(O)OCC[N+](C)(C)C
InChI 
InChI=1S/C13H28NO6P/c1-7-13(2,3)12(15)18-10-11-20-21(16,17)19-9-8-14(4,5)6/h7-11H2,1-6H3/p+1
InChIKey 
SHNPVFQVGKUZPI-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_00956.

PDB 3

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

Ligand PDB entry

ZINC 9

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

Compound Similarity (Tanimoto)