Ligand profile

ZINC1933262386

Virtual-screening candidate from ZINC.

Bound to: VK055_0081 — glucose-6-phosphate dehydrogenase

Via homolog UniProt P48828 Formula C₁₂H₂₃O₁₄P
Tanimoto 0.66
Mol. weight 422.28 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1933262386
UniProt (similar protein)
P48828
Tanimoto
0.657
Target protein
VK055_0081

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 422.28 Da
LogP (Crippen) -5.28
H-bond donors 9
H-bond acceptors 12
TPSA 236.06 Ų
Rotatable bonds 6
Aromatic rings 0 / 2
Heavy atoms 27
Fraction sp³ C 1.00
Formula C₁₂H₂₃O₁₄P

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 236.1
  • −1 ≤ LogP ≤ 5 -5.28
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 422.3
  • LogP ≤ 5 -5.28
  • H-bond donors ≤ 5 9
  • H-bond acceptors ≤ 10 12
Veber's rules Fail
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 236.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=P(O)(O)OC[C@H]1O[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O
InChI 
InChI=1S/C12H23O14P/c13-1-3-5(14)7(16)9(18)11(24-3)26-12-10(19)8(17)6(15)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/t3-,4-,5+,6+,7-,8-,9+,10+,11+,12-/m1/s1
InChIKey 
LABSPYBHMPDTEL-SLZPPOFXSA-N

Provenance

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

Method
LigQ nearest_k
Query
BG6
Homolog
P48828

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_0081.

PDB 2

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

Ligand PDB entry

ZINC 49

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

Compound Similarity (Tanimoto)