Ligand profile

ZINC453223

Virtual-screening candidate from ZINC.

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

Via homolog UniProt P94678 Formula C₈H₇F₃O₂S
Tanimoto 0.56
Mol. weight 224.20 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC453223
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 224.20 Da
LogP (Crippen) 2.29
H-bond donors 0
H-bond acceptors 2
TPSA 34.14 Ų
Rotatable bonds 1
Aromatic rings 1 / 1
Heavy atoms 14
Fraction sp³ C 0.25
Formula C₈H₇F₃O₂S

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 34.1
  • −1 ≤ LogP ≤ 5 2.29
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 224.2
  • LogP ≤ 5 2.29
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 34.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1ccc(S(=O)(=O)C(F)(F)F)cc1
InChI 
InChI=1S/C8H7F3O2S/c1-6-2-4-7(5-3-6)14(12,13)8(9,10)11/h2-5H,1H3
InChIKey 
OYROYVXGFZPCGD-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)