LJ-4517


SMILES O[C@H]1[C@@H](O)[C@H](n2c3nc(C#CCCCC)nc(N)c3nc2c2cccs2)OC1
InChIKey MUHXGASCCALSAJ-PRIMNGNOSA-N

Chemical properties

Hydrogen bond acceptors 9
Hydrogen bond donors 3
Rotatable bonds 4
Molecular weight (Da) 399.1

Drug properties

Molecular type Small molecule
Physiological/Surrogate Surrogate
Approved drug No

Database connections

Structure pdb 8CU6 8CU7

Sankey plot

Compound is not listed as a drug.

Bioactivities

Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
A2A AA2AR Human Adenosine A pKi 7.74 7.74 7.74 Guide to Pharmacology
A3 AA3R Human Adenosine A pKi 7.81 7.81 7.81 Guide to Pharmacology
A2B AA2BR Human Adenosine A pKi 6.08 6.08 6.08 ChEMBL
A3 AA3R Human Adenosine A pKi 7.81 7.81 7.81 ChEMBL
A1 AA1R Human Adenosine A pKi 6.41 6.41 6.41 ChEMBL
A2A AA2AR Human Adenosine A pKi 7.25 7.6 7.74 ChEMBL
A2A AA2AR Human Adenosine A pKd 8.54 8.64 8.74 ChEMBL
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
A2A AA2AR Human Adenosine A pEC50 5.08 7.03 9.05 ChEMBL