Ligand profile

ZINC948496

Virtual-screening candidate from ZINC.

Bound to: VK055_2067 — UDP-2,3-diacylglucosamine hydrolase

Via homolog UniProt A6T5R0 Formula C₂₁H₂₅F₃N₂O₂S
Tanimoto 0.61
Mol. weight 426.50 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC948496
UniProt (similar protein)
A6T5R0
Tanimoto
0.614
Target protein
VK055_2067

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 426.50 Da
LogP (Crippen) 4.51
H-bond donors 0
H-bond acceptors 3
TPSA 40.62 Ų
Rotatable bonds 3
Aromatic rings 2 / 3
Heavy atoms 29
Fraction sp³ C 0.43
Formula C₂₁H₂₅F₃N₂O₂S

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 40.6
  • −1 ≤ LogP ≤ 5 4.51
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 426.5
  • LogP ≤ 5 4.51
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 40.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)(C)c1ccc(S(=O)(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1
InChI 
InChI=1S/C21H25F3N2O2S/c1-20(2,3)16-7-9-19(10-8-16)29(27,28)26-13-11-25(12-14-26)18-6-4-5-17(15-18)21(22,23)24/h4-10,15H,11-14H2,1-3H3
InChIKey 
JRQCWQHJCLPLNY-UHFFFAOYSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ sequence
Query
OKV
Homolog
A6T5R0

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_2067.

PDB 2

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)