Ligand profile

ZINC285824

Virtual-screening candidate from ZINC.

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

Via homolog UniProt P94678 Formula C₁₆H₁₆O₄S₂
Tanimoto 0.56
Mol. weight 336.43 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC285824
UniProt (similar protein)
P94678
Tanimoto
0.560
Target protein
VK055_5139

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 336.43 Da
LogP (Crippen) 3.02
H-bond donors 0
H-bond acceptors 4
TPSA 68.28 Ų
Rotatable bonds 4
Aromatic rings 2 / 2
Heavy atoms 22
Fraction sp³ C 0.12
Formula C₁₆H₁₆O₄S₂

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 68.3
  • −1 ≤ LogP ≤ 5 3.02
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 336.4
  • LogP ≤ 5 3.02
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 68.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C=C(S(=O)(=O)c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1
InChI 
InChI=1S/C16H16O4S2/c1-12-4-8-15(9-5-12)21(17,18)14(3)22(19,20)16-10-6-13(2)7-11-16/h4-11H,3H2,1-2H3
InChIKey 
QCGKPQJLKWLFMF-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)