Ligand profile

ZINC21985628

Virtual-screening candidate from ZINC.

Bound to: KP13_01731 — Ubiquinone/menaquinone biosynthesis methyltransferase ubiE

Via homolog UniProt C0JV69 Formula C₁₅H₈F₆N₂O₆
Tanimoto 0.51
Mol. weight 426.23 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC21985628
UniProt (similar protein)
C0JV69
Tanimoto
0.514
Target protein
KP13_01731

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 426.23 Da
LogP (Crippen) 4.32
H-bond donors 2
H-bond acceptors 6
TPSA 126.74 Ų
Rotatable bonds 4
Aromatic rings 2 / 2
Heavy atoms 29
Fraction sp³ C 0.20
Formula C₁₅H₈F₆N₂O₆

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

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 126.7
  • −1 ≤ LogP ≤ 5 4.32
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 426.2
  • LogP ≤ 5 4.32
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 126.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=[N+]([O-])c1cc(C(c2ccc(O)c([N+](=O)[O-])c2)(C(F)(F)F)C(F)(F)F)ccc1O
InChI 
InChI=1S/C15H8F6N2O6/c16-14(17,18)13(15(19,20)21,7-1-3-11(24)9(5-7)22(26)27)8-2-4-12(25)10(6-8)23(28)29/h1-6,24-25H
InChIKey 
NMRDKGOPQYFYTD-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
RXO
Homolog
C0JV69

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)