Ligand profile

ZINC1700830

Virtual-screening candidate from ZINC.

Bound to: KP13_01731 — Ubiquinone/menaquinone biosynthesis methyltransferase ubiE

Via homolog UniProt Q0H2W9 Formula C₁₃H₁₄N₂O₆
Tanimoto 0.54
Mol. weight 294.26 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1700830
UniProt (similar protein)
Q0H2W9
Tanimoto
0.541
Target protein
KP13_01731

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 294.26 Da
LogP (Crippen) -1.70
H-bond donors 4
H-bond acceptors 7
TPSA 124.78 Ų
Rotatable bonds 2
Aromatic rings 2 / 3
Heavy atoms 21
Fraction sp³ C 0.38
Formula C₁₃H₁₄N₂O₆

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 124.8
  • −1 ≤ LogP ≤ 5 -1.70
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 294.3
  • LogP ≤ 5 -1.70
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 124.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=c1[nH]c(=O)n([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c2ccccc12
InChI 
InChI=1S/C13H14N2O6/c16-5-8-9(17)10(18)12(21-8)15-7-4-2-1-3-6(7)11(19)14-13(15)20/h1-4,8-10,12,16-18H,5H2,(H,14,19,20)/t8-,9+,10+,12+/m0/s1
InChIKey 
JUUDMKQEVVDVGD-BTQIBKBOSA-N

Provenance

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

Method
LigQ nearest_k
Query
BY9
Homolog
Q0H2W9

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)