Ligand profile

ZINC7616193

Virtual-screening candidate from ZINC.

Bound to: VK055_2016 — arylsulfatase

Via homolog UniProt P51691 Formula C₁₀H₁₂N₂O₆S
Tanimoto 0.57
Mol. weight 288.28 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC7616193
UniProt (similar protein)
P51691
Tanimoto
0.571
Target protein
VK055_2016

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 288.28 Da
LogP (Crippen) 0.55
H-bond donors 0
H-bond acceptors 6
TPSA 98.98 Ų
Rotatable bonds 4
Aromatic rings 1 / 2
Heavy atoms 19
Fraction sp³ C 0.40
Formula C₁₀H₁₂N₂O₆S

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 99.0
  • −1 ≤ LogP ≤ 5 0.55
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 288.3
  • LogP ≤ 5 0.55
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 99.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=[N+]([O-])c1cccc(OS(=O)(=O)N2CCOCC2)c1
InChI 
InChI=1S/C10H12N2O6S/c13-12(14)9-2-1-3-10(8-9)18-19(15,16)11-4-6-17-7-5-11/h1-3,8H,4-7H2
InChIKey 
PKBXVFQIPYYHOV-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
CHEMBL283560
Homolog
P51691

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_2016.

PDB 5

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

Ligand PDB entry

ChEMBL 2

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)