Ligand profile

ZINC104203691

Virtual-screening candidate from ZINC.

Bound to: VK055_4362 — 5'-3' exonuclease, C-terminal SAM fold family protein

Via homolog UniProt Q8X6R9 Formula C₈H₁₄N₂O₄
Tanimoto 0.50
Mol. weight 202.21 Da
Permeability Check
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC104203691
UniProt (similar protein)
Q8X6R9
Tanimoto
0.500
Target protein
VK055_4362

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 202.21 Da
LogP (Crippen) 1.17
H-bond donors 2
H-bond acceptors 4
TPSA 99.32 Ų
Rotatable bonds 4
Aromatic rings 0 / 0
Heavy atoms 14
Fraction sp³ C 0.75
Formula C₈H₁₄N₂O₄

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 99.3
  • −1 ≤ LogP ≤ 5 1.17
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 202.2
  • LogP ≤ 5 1.17
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 99.3
PAINS Alert

Matches PAINS filter: azo_A(324). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)(/N=N/C(C)(C)C(=O)O)C(=O)O
InChI 
InChI=1S/C8H14N2O4/c1-7(2,5(11)12)9-10-8(3,4)6(13)14/h1-4H3,(H,11,12)(H,13,14)/b10-9+
InChIKey 
VBZBISQOWJYWCC-MDZDMXLPSA-N

Provenance

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

Method
LigQ nearest_k
Query
PIV
Homolog
Q8X6R9

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_4362.

PDB 2

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

Ligand PDB entry

ZINC 12

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

Compound Similarity (Tanimoto)