Ligand profile

ZINC29723225

Virtual-screening candidate from ZINC.

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

Via homolog UniProt P09467 Formula C₁₃H₂₀ClN₃O₃S
Tanimoto 0.64
Mol. weight 333.84 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC29723225
UniProt (similar protein)
P09467
Tanimoto
0.644
Target protein
VK055_2839

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 333.84 Da
LogP (Crippen) 1.72
H-bond donors 3
H-bond acceptors 3
TPSA 87.30 Ų
Rotatable bonds 8
Aromatic rings 1 / 1
Heavy atoms 21
Fraction sp³ C 0.46
Formula C₁₃H₂₀ClN₃O₃S

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 1.72
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 333.8
  • LogP ≤ 5 1.72
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 87.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCNC(=O)NCCNS(=O)(=O)c1cccc(Cl)c1
InChI 
InChI=1S/C13H20ClN3O3S/c1-2-3-7-15-13(18)16-8-9-17-21(19,20)12-6-4-5-11(14)10-12/h4-6,10,17H,2-3,7-9H2,1H3,(H2,15,16,18)
InChIKey 
RCBZOVJZEZMOAH-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)