Ligand profile

ZINC1561847

Virtual-screening candidate from ZINC.

Bound to: VK055_5139 — nac transcriptional activator Nac transcriptional dual regulator

Via homolog UniProt P94678 Formula C₁₂H₁₀O₆S₃
Tanimoto 0.54
Mol. weight 346.41 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1561847
UniProt (similar protein)
P94678
Tanimoto
0.542
Target protein
VK055_5139

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 346.41 Da
LogP (Crippen) 2.33
H-bond donors 2
H-bond acceptors 5
TPSA 108.74 Ų
Rotatable bonds 4
Aromatic rings 2 / 2
Heavy atoms 21
Fraction sp³ C 0.00
Formula C₁₂H₁₀O₆S₃

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 108.7
  • −1 ≤ LogP ≤ 5 2.33
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 346.4
  • LogP ≤ 5 2.33
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 108.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=S(=O)(O)c1ccc(Sc2ccc(S(=O)(=O)O)cc2)cc1
InChI 
InChI=1S/C12H10O6S3/c13-20(14,15)11-5-1-9(2-6-11)19-10-3-7-12(8-4-10)21(16,17)18/h1-8H,(H,13,14,15)(H,16,17,18)
InChIKey 
MSSOQDMBUKCNTK-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
TSU
Homolog
P94678

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_5139.

PDB 6

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

Ligand PDB entry

ZINC 49

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)