Ligand profile

ZINC91504286

Virtual-screening candidate from ZINC.

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

Via homolog UniProt P47205 Formula C₁₃H₁₃F₃N₂
Tanimoto 0.66
Mol. weight 254.25 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC91504286
UniProt (similar protein)
P47205
Tanimoto
0.658
Target protein
VK055_2471

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 254.25 Da
LogP (Crippen) 3.53
H-bond donors 0
H-bond acceptors 2
TPSA 17.82 Ų
Rotatable bonds 4
Aromatic rings 2 / 2
Heavy atoms 18
Fraction sp³ C 0.31
Formula C₁₃H₁₃F₃N₂

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 17.8
  • −1 ≤ LogP ≤ 5 3.53
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 254.3
  • LogP ≤ 5 3.53
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 17.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
FC(F)(F)c1ccc(CCCn2ccnc2)cc1
InChI 
InChI=1S/C13H13F3N2/c14-13(15,16)12-5-3-11(4-6-12)2-1-8-18-9-7-17-10-18/h3-7,9-10H,1-2,8H2
InChIKey 
IZRBFEUSKHXJSZ-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
FZ3
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)