Ligand profile

ZINC40526006

Virtual-screening candidate from ZINC.

Bound to: VK055_0681 — alpha/beta hydrolase fold family protein

Via homolog UniProt P80299 Formula C₁₅H₁₈F₃N₃O₂
Tanimoto 0.80
Mol. weight 329.32 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC40526006
UniProt (similar protein)
P80299
Tanimoto
0.795
Target protein
VK055_0681

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 329.32 Da
LogP (Crippen) 2.84
H-bond donors 2
H-bond acceptors 2
TPSA 61.44 Ų
Rotatable bonds 2
Aromatic rings 1 / 2
Heavy atoms 23
Fraction sp³ C 0.47
Formula C₁₅H₁₈F₃N₃O₂

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 61.4
  • −1 ≤ LogP ≤ 5 2.84
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 329.3
  • LogP ≤ 5 2.84
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 61.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(=O)N1CCC(NC(=O)Nc2ccc(C(F)(F)F)cc2)CC1
InChI 
InChI=1S/C15H18F3N3O2/c1-10(22)21-8-6-13(7-9-21)20-14(23)19-12-4-2-11(3-5-12)15(16,17)18/h2-5,13H,6-9H2,1H3,(H2,19,20,23)
InChIKey 
WGDIJYGQSIUZOV-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
2RU
Homolog
P80299

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_0681.

PDB 99

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 100

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 49

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)