Ligand profile

ZINC25398729

Virtual-screening candidate from ZINC.

Bound to: VK055_2016 — arylsulfatase

Via homolog UniProt P51691 Formula C₁₄H₁₄N₂O₆S
Tanimoto 0.59
Mol. weight 338.34 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC25398729
UniProt (similar protein)
P51691
Tanimoto
0.585
Target protein
VK055_2016

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 338.34 Da
LogP (Crippen) 1.70
H-bond donors 1
H-bond acceptors 6
TPSA 121.76 Ų
Rotatable bonds 7
Aromatic rings 2 / 2
Heavy atoms 23
Fraction sp³ C 0.14
Formula C₁₄H₁₄N₂O₆S

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 121.8
  • −1 ≤ LogP ≤ 5 1.70
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 338.3
  • LogP ≤ 5 1.70
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 121.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
NS(=O)(=O)c1ccc(OCCOc2cccc([N+](=O)[O-])c2)cc1
InChI 
InChI=1S/C14H14N2O6S/c15-23(19,20)14-6-4-12(5-7-14)21-8-9-22-13-3-1-2-11(10-13)16(17)18/h1-7,10H,8-9H2,(H2,15,19,20)
InChIKey 
NJIBBKKONXJYQE-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)