Ligand profile

ZINC19439371

Virtual-screening candidate from ZINC.

Bound to: VK055_2471 — UDP-3-O-[3-hydroxymyristoyl] N-acetylglucosaminedeacetylase

Via homolog UniProt P47205 Formula C₁₀H₁₁F₃N₂O₂
Tanimoto 0.72
Mol. weight 248.20 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC19439371
UniProt (similar protein)
P47205
Tanimoto
0.721
Target protein
VK055_2471

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 248.20 Da
LogP (Crippen) 1.87
H-bond donors 2
H-bond acceptors 3
TPSA 64.35 Ų
Rotatable bonds 3
Aromatic rings 1 / 1
Heavy atoms 17
Fraction sp³ C 0.30
Formula C₁₀H₁₁F₃N₂O₂

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 64.4
  • −1 ≤ LogP ≤ 5 1.87
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 248.2
  • LogP ≤ 5 1.87
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 64.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[C@H](N)C(=O)Nc1cccc(OC(F)(F)F)c1
InChI 
InChI=1S/C10H11F3N2O2/c1-6(14)9(16)15-7-3-2-4-8(5-7)17-10(11,12)13/h2-6H,14H2,1H3,(H,15,16)/t6-/m0/s1
InChIKey 
FLHHRLCSGUAHSC-LURJTMIESA-N

Provenance

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

Method
LigQ nearest_k
Query
FZ6
Homolog
P47205

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_2471.

PDB 41

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)