Ligand profile

ZINC507388719

Virtual-screening candidate from ZINC.

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

Via homolog UniProt P0A725 Formula C₂₅H₂₂N₂O₃S
Tanimoto 0.69
Mol. weight 430.53 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC507388719
UniProt (similar protein)
P0A725
Tanimoto
0.688
Target protein
VK055_2471

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 430.53 Da
LogP (Crippen) 4.37
H-bond donors 2
H-bond acceptors 3
TPSA 75.27 Ų
Rotatable bonds 7
Aromatic rings 4 / 4
Heavy atoms 31
Fraction sp³ C 0.08
Formula C₂₅H₂₂N₂O₃S

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 75.3
  • −1 ≤ LogP ≤ 5 4.37
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 430.5
  • LogP ≤ 5 4.37
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 75.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(Nc1ccccc1)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc2ccccc2c1
InChI 
InChI=1S/C25H22N2O3S/c28-25(26-22-13-5-2-6-14-22)24(17-19-9-3-1-4-10-19)27-31(29,30)23-16-15-20-11-7-8-12-21(20)18-23/h1-16,18,24,27H,17H2,(H,26,28)/t24-/m0/s1
InChIKey 
XWWZYVNGSNVMNX-DEOSSOPVSA-N

Provenance

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

Method
LigQ sequence
Query
CHEMBL261713
Homolog
P0A725

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)