Ligand profile

ZINC1728432

Virtual-screening candidate from ZINC.

Bound to: VK055_3340 — UDP-N-acetylglucosamine diphosphorylase/glucosamine-1-phosphate N-acetyltransferase

Via homolog UniProt P43889 Formula C₉H₉N₃O₃
Tanimoto 0.66
Mol. weight 207.19 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1728432
UniProt (similar protein)
P43889
Tanimoto
0.659
Target protein
VK055_3340

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 207.19 Da
LogP (Crippen) 1.12
H-bond donors 1
H-bond acceptors 3
TPSA 75.48 Ų
Rotatable bonds 2
Aromatic rings 1 / 2
Heavy atoms 15
Fraction sp³ C 0.22
Formula C₉H₉N₃O₃

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 75.5
  • −1 ≤ LogP ≤ 5 1.12
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 207.2
  • LogP ≤ 5 1.12
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 75.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C1NCCN1c1cccc([N+](=O)[O-])c1
InChI 
InChI=1S/C9H9N3O3/c13-9-10-4-5-11(9)7-2-1-3-8(6-7)12(14)15/h1-3,6H,4-5H2,(H,10,13)
InChIKey 
RTPRBBVFDDGLFS-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
1SF
Homolog
P43889

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_3340.

PDB 12

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

Ligand PDB entry

ChEMBL 35

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 49

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

Compound Similarity (Tanimoto)