Ligand profile

ZINC1621061

Virtual-screening candidate from ZINC.

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

Via homolog UniProt P47205 Formula C₁₅H₁₅NO₂
Tanimoto 0.66
Mol. weight 241.29 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1621061
UniProt (similar protein)
P47205
Tanimoto
0.656
Target protein
VK055_2471

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 241.29 Da
LogP (Crippen) 2.76
H-bond donors 1
H-bond acceptors 2
TPSA 40.54 Ų
Rotatable bonds 2
Aromatic rings 2 / 2
Heavy atoms 18
Fraction sp³ C 0.13
Formula C₁₅H₁₅NO₂

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 40.5
  • −1 ≤ LogP ≤ 5 2.76
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 241.3
  • LogP ≤ 5 2.76
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 40.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN(C)C(=O)c1ccc(-c2ccccc2)cc1O
InChI 
InChI=1S/C15H15NO2/c1-16(2)15(18)13-9-8-12(10-14(13)17)11-6-4-3-5-7-11/h3-10,17H,1-2H3
InChIKey 
WEMUEFCEQBXZPG-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
FYR
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)