caffeine



caffeine


SMILES Cn1cnc2c1c(=O)n(C)c(=O)n2C
InChIKey RYYVLZVUVIJVGH-UHFFFAOYSA-N

Chemical Properties

Hydrogen bond acceptors 6
Hydrogen bond donors 0
Rotatable bonds 0
Molecular weight (Da) 194.1

Database connections

Structure pdb 3RFM 5MZP
Ligand site mutations A1 A2A

Bioactivities

Receptor Activity Source
Protein Gene Species Family Class Type Min Avg Max Database
Receptor Activity Source
Protein Gene Species Family Class Type Min Avg Max Database

caffeine


Drug properties

Molecular type Small molecule
Physiological/Surrogate Surrogate
Approved drug Yes

Clinical Trials

Phase I 8
Phase II 20
Phase III 40
Approved Yes

Database connections

Structure pdb 3RFM 5MZP
Ligand site mutations A1 A2A

Sankey plot

Drug Information

Target Disease Phase
Gene Protein Receptor family Ligand type Class Indication name ICD11 ATC Association score Phase Approved