Ligand profile

ZINC823262

Virtual-screening candidate from ZINC.

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

Via homolog UniProt P94678 Formula C₁₈H₂₂N₂O₄S₂
Tanimoto 0.54
Mol. weight 394.52 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC823262
UniProt (similar protein)
P94678
Tanimoto
0.538
Target protein
VK055_5139

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 394.52 Da
LogP (Crippen) 2.00
H-bond donors 0
H-bond acceptors 4
TPSA 74.76 Ų
Rotatable bonds 4
Aromatic rings 2 / 3
Heavy atoms 26
Fraction sp³ C 0.33
Formula C₁₈H₂₂N₂O₄S₂

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 74.8
  • −1 ≤ LogP ≤ 5 2.00
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 394.5
  • LogP ≤ 5 2.00
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 74.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1
InChI 
InChI=1S/C18H22N2O4S2/c1-15-3-7-17(8-4-15)25(21,22)19-11-13-20(14-12-19)26(23,24)18-9-5-16(2)6-10-18/h3-10H,11-14H2,1-2H3
InChIKey 
LMIXCJFVEQOWSQ-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)