NECA


SMILES CCNC(=O)[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N
InChIKey JADDQZYHOWSFJD-FLNNQWSLSA-N

Chemical properties

Hydrogen bond acceptors 9
Hydrogen bond donors 4
Rotatable bonds 3
Molecular weight (Da) 308.1

Drug properties

Molecular type Small molecule
Physiological/Surrogate Surrogate
Approved drug No

Database connections

Structure pdb 8YH0 6GDG 7XY7 5G53 2YDV
Ligand site mutations A1 A2A A2B A3

Bioactivities

Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
A1 AA1R Human Adenosine A pKi 5.3 6.75 8.2 Guide to Pharmacology
A2A AA2AR Human Adenosine A pKi 6.9 7.8 8.7 Guide to Pharmacology
A2B AA2BR Human Adenosine A pKi 5.7 6.3 6.9 Guide to Pharmacology
A3 AA3R Human Adenosine A pKi 7.5 7.95 8.4 Guide to Pharmacology
A1 AA1R Rat Adenosine A pKi 8.29 8.29 8.29 Guide to Pharmacology
A2B AA2BR Mouse Adenosine A pKi 5.72 5.72 5.72 Guide to Pharmacology
A3 AA3R Rat Adenosine A pKi 6.6 6.75 6.9 Guide to Pharmacology
A2A AA2AR Rat Adenosine A pKi 8.01 8.01 8.01 Guide to Pharmacology
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database