Ligand profile

ZINC13546305

Virtual-screening candidate from ZINC.

Bound to: VK055_5103 — Putative UDP-glucoronosyl and UDP-glucosyl transferase

Via homolog UniProt Q9RN61 Formula C₉H₁₅N₂O₁₃P₃
Tanimoto 0.68
Mol. weight 452.14 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC13546305
UniProt (similar protein)
Q9RN61
Tanimoto
0.679
Target protein
VK055_5103

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 452.14 Da
LogP (Crippen) -0.44
H-bond donors 5
H-bond acceptors 10
TPSA 223.91 Ų
Rotatable bonds 8
Aromatic rings 1 / 2
Heavy atoms 27
Fraction sp³ C 0.56
Formula C₉H₁₅N₂O₁₃P₃

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 223.9
  • −1 ≤ LogP ≤ 5 -0.44
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 452.1
  • LogP ≤ 5 -0.44
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 10
Veber's rules Fail
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 223.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=c1ccn([C@@H]2CC[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O2)c(=O)[nH]1
InChI 
InChI=1S/C9H15N2O13P3/c12-7-3-4-11(9(13)10-7)8-2-1-6(22-8)5-21-26(17,18)24-27(19,20)23-25(14,15)16/h3-4,6,8H,1-2,5H2,(H,17,18)(H,19,20)(H,10,12,13)(H2,14,15,16)/t6-,8+/m1/s1
InChIKey 
OTXOHOIOFJSIFX-SVRRBLITSA-N

Provenance

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

Method
LigQ nearest_k
Query
DUD
Homolog
Q9RN61

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to VK055_5103.

PDB 5

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)