Ligand profile

ZINC400093

Virtual-screening candidate from ZINC.

Bound to: VK055_2839 — fructose-1-6-bisphosphatase family protein

Via homolog UniProt P09467 Formula C₁₃H₉NS₂
Tanimoto 0.66
Mol. weight 243.36 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC400093
UniProt (similar protein)
P09467
Tanimoto
0.655
Target protein
VK055_2839

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 243.36 Da
LogP (Crippen) 4.45
H-bond donors 0
H-bond acceptors 3
TPSA 12.89 Ų
Rotatable bonds 2
Aromatic rings 3 / 3
Heavy atoms 16
Fraction sp³ C 0.00
Formula C₁₃H₉NS₂

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 12.9
  • −1 ≤ LogP ≤ 5 4.45
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 243.4
  • LogP ≤ 5 4.45
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 12.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1ccc(Sc2nc3ccccc3s2)cc1
InChI 
InChI=1S/C13H9NS2/c1-2-6-10(7-3-1)15-13-14-11-8-4-5-9-12(11)16-13/h1-9H
InChIKey 
CASOXVQOUDGNOW-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
CHEMBL508112
Homolog
P09467

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_2839.

PDB 35

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

Ligand PDB entry

ChEMBL 100

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)