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 |
Endogenous/Surrogate | Surrogate |
Approved drug | No |
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 |
A3 | AA3R | Rat | Adenosine | A | pKi | 8.96 | 8.96 | 8.96 | 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 |
Receptor | Activity | Source | |||||||
---|---|---|---|---|---|---|---|---|---|
GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |