Ligand profile

ZINC11920158

Virtual-screening candidate from ZINC.

Bound to: VK055_2700 — cupin superfamily protein

Via homolog UniProt D0MK34 Formula C₁₀H₉N₃O₃
Tanimoto 0.52
Mol. weight 219.20 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC11920158
UniProt (similar protein)
D0MK34
Tanimoto
0.524
Target protein
VK055_2700

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 219.20 Da
LogP (Crippen) 0.38
H-bond donors 3
H-bond acceptors 3
TPSA 95.08 Ų
Rotatable bonds 3
Aromatic rings 2 / 2
Heavy atoms 16
Fraction sp³ C 0.10
Formula C₁₀H₉N₃O₃

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 95.1
  • −1 ≤ LogP ≤ 5 0.38
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 219.2
  • LogP ≤ 5 0.38
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 95.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)CNC(=O)c1n[nH]c2ccccc12
InChI 
InChI=1S/C10H9N3O3/c14-8(15)5-11-10(16)9-6-3-1-2-4-7(6)12-13-9/h1-4H,5H2,(H,11,16)(H,12,13)(H,14,15)
InChIKey 
CGYSXPYGYBUEPY-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
UN9
Homolog
D0MK34

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_2700.

PDB 4

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

Ligand PDB entry

ZINC 40

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

Compound Similarity (Tanimoto)