Ligand profile

ZINC4945963

Virtual-screening candidate from ZINC.

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

Via homolog UniProt P09467 Formula C₂₀H₂₆N₄O₆S₂
Tanimoto 0.70
Mol. weight 482.58 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4945963
UniProt (similar protein)
P09467
Tanimoto
0.703
Target protein
VK055_2839

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 482.58 Da
LogP (Crippen) 1.92
H-bond donors 4
H-bond acceptors 6
TPSA 150.54 Ų
Rotatable bonds 11
Aromatic rings 2 / 2
Heavy atoms 32
Fraction sp³ C 0.30
Formula C₂₀H₂₆N₄O₆S₂

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 150.5
  • −1 ≤ LogP ≤ 5 1.92
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 482.6
  • LogP ≤ 5 1.92
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 6
Veber's rules Fail
  • Rotatable bonds ≤ 10 11
  • TPSA ≤ 140 Ų 150.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(NCCCCCCNC(=O)NS(=O)(=O)c1ccccc1)NS(=O)(=O)c1ccccc1
InChI 
InChI=1S/C20H26N4O6S2/c25-19(23-31(27,28)17-11-5-3-6-12-17)21-15-9-1-2-10-16-22-20(26)24-32(29,30)18-13-7-4-8-14-18/h3-8,11-14H,1-2,9-10,15-16H2,(H2,21,23,25)(H2,22,24,26)
InChIKey 
VXHROGRVQMJGNU-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
CHEMBL457189
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)