Ligand profile

ZINC850357

Virtual-screening candidate from ZINC.

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

Via homolog UniProt P0A725 Formula C₁₉H₁₇NO₄S
Tanimoto 0.67
Mol. weight 355.42 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC850357
UniProt (similar protein)
P0A725
Tanimoto
0.674
Target protein
VK055_2471

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 355.42 Da
LogP (Crippen) 2.81
H-bond donors 2
H-bond acceptors 3
TPSA 83.47 Ų
Rotatable bonds 6
Aromatic rings 3 / 3
Heavy atoms 25
Fraction sp³ C 0.11
Formula C₁₉H₁₇NO₄S

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 83.5
  • −1 ≤ LogP ≤ 5 2.81
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 355.4
  • LogP ≤ 5 2.81
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 83.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc2ccccc2c1
InChI 
InChI=1S/C19H17NO4S/c21-19(22)18(12-14-6-2-1-3-7-14)20-25(23,24)17-11-10-15-8-4-5-9-16(15)13-17/h1-11,13,18,20H,12H2,(H,21,22)/t18-/m1/s1
InChIKey 
RRSYAACXBJFWRS-GOSISDBHSA-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)