Ligand profile

ZINC15324476

Virtual-screening candidate from ZINC.

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

Via homolog UniProt A6T5R0 Formula C₁₇H₁₄F₃NO₄S
Tanimoto 0.63
Mol. weight 385.36 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC15324476
UniProt (similar protein)
A6T5R0
Tanimoto
0.629
Target protein
VK055_2067

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 385.36 Da
LogP (Crippen) 3.38
H-bond donors 0
H-bond acceptors 4
TPSA 63.68 Ų
Rotatable bonds 3
Aromatic rings 2 / 3
Heavy atoms 26
Fraction sp³ C 0.24
Formula C₁₇H₁₄F₃NO₄S

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 63.7
  • −1 ≤ LogP ≤ 5 3.38
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 385.4
  • LogP ≤ 5 3.38
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 63.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(=O)N1CCc2cc(S(=O)(=O)Oc3cccc(C(F)(F)F)c3)ccc21
InChI 
InChI=1S/C17H14F3NO4S/c1-11(22)21-8-7-12-9-15(5-6-16(12)21)26(23,24)25-14-4-2-3-13(10-14)17(18,19)20/h2-6,9-10H,7-8H2,1H3
InChIKey 
LUZGJUFFOXMWQF-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)