Ligand profile

JAZ

Ligand co-crystallized with a similar protein (Protein Data Bank).

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

Via homolog PDB 5foo UniProt Q99YP9 Formula C₇H₁₅O₉P
Mol. weight 274.16 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
JAZ
PDB
5foo
UniProt (similar protein)
Q99YP9
Target protein
VK055_4445

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 274.16 Da
LogP (Crippen) -3.47
H-bond donors 7
H-bond acceptors 7
TPSA 167.91 Ų
Rotatable bonds 3
Aromatic rings 0 / 1
Heavy atoms 17
Fraction sp³ C 1.00
Formula C₇H₁₅O₉P

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 167.9
  • −1 ≤ LogP ≤ 5 -3.47
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 274.2
  • LogP ≤ 5 -3.47
  • H-bond donors ≤ 5 7
  • H-bond acceptors ≤ 10 7
Veber's rules Fail
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 167.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C(C1[C@H]([C@@H](C([C@H]([C@@H]1O)O)O)O)O)OP(=O)(O)O
InChI 
InChI=1S/C7H15O9P/c8-3-2(1-16-17(13,14)15)4(9)6(11)7(12)5(3)10/h2-12H,1H2,(H2,13,14,15)/t2?,3-,4-,5+,6+,7?/m1/s1
InChIKey 
UJSILGAUEGUBGA-MYRJGQQHSA-N

Provenance

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

Method
LigQ nearest_k
Source
PDB
Binding sites
PF00232

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 6

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 28

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

Compound Similarity (Tanimoto)