Cgs 21680

Chemical Properties

SMILES CCNC(=O)[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(NCCc1ccc(cc1)CCC(=O)O)nc2N
Hydrogen bond acceptors 11
Hydrogen bond donors 6
Rotatable bonds 10
Molecular weight 499.2

Drug Properties

Type Small molecule
Endogenous No
Approved No
InChIKey PAOANWZGLPPROA-RQXXJAGISA-N

Database Connections

External Links
Structure pdb 4UHR 4UG2
Ligand site mutations A2A A2B A3


Bioactivity

Receptor Experimental Data Source
GTP Uniprot Species Family Class Type Min Avg Max Database
A1 AA1R Rat Adenosine A pKi 5.74 5.74 5.74 Guide to Pharmacology
A1 AA1R Human Adenosine A pKi 5.8 6.1 6.4 Guide to Pharmacology
A2A AA2AR Rat Adenosine A pKi 7.72 7.72 7.72 Guide to Pharmacology
A2A AA2AR Human Adenosine A pKi 6.7 7.4 8.1 Guide to Pharmacology
A2A AA2AR Human Adenosine A pKd 7.7 7.75 7.8 Guide to Pharmacology
A2B AA2BR Rat Adenosine A pKi 5.0 5.0 5.0 Guide to Pharmacology
A2B AA2BR Human Adenosine A pKi 3.4 4.2 5.0 Guide to Pharmacology
A3 AA3R Rat Adenosine A pKi 6.23 6.23 6.23 Guide to Pharmacology
A3 AA3R Human Adenosine A pKi 6.0 6.6 7.2 Guide to Pharmacology
A1 AA1R Guinea pig Adenosine A pEC50 4.61 4.61 4.61 ChEMBL
A3 AA3R Rat Adenosine A pKi 6.23 6.23 6.23 ChEMBL
A2A AA2AR Rat Adenosine A pKi 7.57 7.8 7.96 ChEMBL
A2A AA2AR Rat Adenosine A pEC50 6.94 6.94 6.94 ChEMBL
A1 AA1R Rat Adenosine A pKi 5.0 5.75 6.25 ChEMBL
A2B AA2BR Human Adenosine A pEC50 7.4 7.4 7.4 ChEMBL
A3 AA3R Human Adenosine A pKi 6.23 6.77 7.17 ChEMBL
A3 AA3R Human Adenosine A pEC50 6.21 7.11 8.0 ChEMBL
A2A AA2AR Human Adenosine A pKd 6.2 7.61 8.37 ChEMBL
A2A AA2AR Human Adenosine A pKi 6.3 7.39 7.9 ChEMBL
A2A AA2AR Human Adenosine A pIC50 7.72 7.72 7.72 ChEMBL
A2A AA2AR Human Adenosine A pEC50 4.7 7.25 8.67 ChEMBL
A1 AA1R Human Adenosine A pEC50 5.19 5.75 6.3 ChEMBL
A1 AA1R Human Adenosine A pKi 6.42 6.51 6.54 ChEMBL