Ligand profile

ZINC65447524

Virtual-screening candidate from ZINC.

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

Via homolog UniProt P09467 Formula C₁₀H₁₄ClN₃O₃S
Tanimoto 0.61
Mol. weight 291.76 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC65447524
UniProt (similar protein)
P09467
Tanimoto
0.614
Target protein
VK055_2839

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 291.76 Da
LogP (Crippen) 0.55
H-bond donors 3
H-bond acceptors 3
TPSA 87.30 Ų
Rotatable bonds 5
Aromatic rings 1 / 1
Heavy atoms 18
Fraction sp³ C 0.30
Formula C₁₀H₁₄ClN₃O₃S

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 87.3
  • −1 ≤ LogP ≤ 5 0.55
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 291.8
  • LogP ≤ 5 0.55
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 87.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CNC(=O)NCCNS(=O)(=O)c1cccc(Cl)c1
InChI 
InChI=1S/C10H14ClN3O3S/c1-12-10(15)13-5-6-14-18(16,17)9-4-2-3-8(11)7-9/h2-4,7,14H,5-6H2,1H3,(H2,12,13,15)
InChIKey 
LEFXQJMCUGGBCM-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)