Ligand profile

ZINC9583728

Virtual-screening candidate from ZINC.

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

Via homolog UniProt A6T5R0 Formula C₂₂H₂₆FN₃O₅S₂
Tanimoto 0.56
Mol. weight 495.60 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC9583728
UniProt (similar protein)
A6T5R0
Tanimoto
0.565
Target protein
VK055_2067

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 495.60 Da
LogP (Crippen) 2.21
H-bond donors 0
H-bond acceptors 5
TPSA 95.07 Ų
Rotatable bonds 4
Aromatic rings 2 / 4
Heavy atoms 33
Fraction sp³ C 0.41
Formula C₂₂H₂₆FN₃O₅S₂

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 95.1
  • −1 ≤ LogP ≤ 5 2.21
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 495.6
  • LogP ≤ 5 2.21
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 95.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(=O)N1CCCc2cc(S(=O)(=O)N3CCCN(S(=O)(=O)c4ccc(F)cc4)CC3)ccc21
InChI 
InChI=1S/C22H26FN3O5S2/c1-17(27)26-13-2-4-18-16-21(9-10-22(18)26)33(30,31)25-12-3-11-24(14-15-25)32(28,29)20-7-5-19(23)6-8-20/h5-10,16H,2-4,11-15H2,1H3
InChIKey 
FCVGZSXGDMJYLG-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)