Ligand profile

ZINC1651538

Virtual-screening candidate from ZINC.

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

Via homolog UniProt P47205 Formula C₁₂H₁₀O₃
Tanimoto 0.64
Mol. weight 202.21 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1651538
UniProt (similar protein)
P47205
Tanimoto
0.643
Target protein
VK055_2471

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 202.21 Da
LogP (Crippen) 2.33
H-bond donors 1
H-bond acceptors 3
TPSA 46.53 Ų
Rotatable bonds 1
Aromatic rings 2 / 2
Heavy atoms 15
Fraction sp³ C 0.08
Formula C₁₂H₁₀O₃

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 46.5
  • −1 ≤ LogP ≤ 5 2.33
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 202.2
  • LogP ≤ 5 2.33
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 46.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COC(=O)c1ccc2cc(O)ccc2c1
InChI 
InChI=1S/C12H10O3/c1-15-12(14)10-3-2-9-7-11(13)5-4-8(9)6-10/h2-7,13H,1H3
InChIKey 
UKZOPQRTQJERQC-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
MPB
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)