Ligand profile

ZINC39044667

Virtual-screening candidate from ZINC.

Bound to: VK055_4445 — 6-phospho-beta-glucosidase gmuD

Via homolog UniProt Q99YP9 Formula C₆H₁₃O₈PS
Tanimoto 0.59
Mol. weight 276.20 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC39044667
UniProt (similar protein)
Q99YP9
Tanimoto
0.593
Target protein
VK055_4445

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 276.20 Da
LogP (Crippen) -2.39
H-bond donors 6
H-bond acceptors 7
TPSA 147.68 Ų
Rotatable bonds 3
Aromatic rings 0 / 1
Heavy atoms 16
Fraction sp³ C 1.00
Formula C₆H₁₃O₈PS

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

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 147.7
  • −1 ≤ LogP ≤ 5 -2.39
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 276.2
  • LogP ≤ 5 -2.39
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 7
Veber's rules Fail
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 147.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=P(O)(O)OC[C@H]1S[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
InChI 
InChI=1S/C6H13O8PS/c7-3-2(1-14-15(11,12)13)16-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6-/m1/s1
InChIKey 
NEOSARGPNYBRLE-VFUOTHLCSA-N

Provenance

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

Method
LigQ nearest_k
Query
JAZ
Homolog
Q99YP9

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_4445.

PDB 7

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 1

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 27

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)