IB-MECA


SMILES CNC(=O)C1C(C(C(O1)N2C=NC3=C2N=CN=C3NCC4=CC(=CC=C4)I)O)O
InChIKey HUJXGQILHAUCCV-UHFFFAOYSA-N

Chemical properties

Hydrogen bond acceptors 9
Hydrogen bond donors 4
Rotatable bonds 5
Molecular weight (Da) 510.1

Drug properties

Molecular type Small molecule
Physiological/Surrogate Surrogate
Approved drug No

Database connections

Ligand site mutations A3

Bioactivities

Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
A1 AA1R Human Adenosine A pKi 7.52 7.52 7.52 PDSP Ki database
A3 AA3R Human Adenosine A pKi 6.96 7.93 8.92 PDSP Ki database
A1 AA1R Chicken Adenosine A pKi 7.79 7.79 7.79 PDSP Ki database
A2A AA2AR Human Adenosine A pKi 5.6 5.6 5.6 PDSP Ki database
A2B AA2BR Human Adenosine A pKi 5.0 5.0 5.0 PDSP Ki database
A1 AA1R Rat Adenosine A pKi 7.0 7.13 7.27 PDSP Ki database
A2A AA2AR Rat Adenosine A pKi 7.25 7.25 7.25 PDSP Ki database
5-HT2B 5HT2B Human 5-Hydroxytryptamine A pKi 5.97 5.97 5.97 PDSP Ki database
5-HT2C 5HT2C Human 5-Hydroxytryptamine A pKi 5.27 5.27 5.27 PDSP Ki database
A3 AA3R Rat Adenosine A pKi 8.96 8.96 8.96 PDSP Ki database
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database