I-ABOPX
SMILES | CCCn1c(=O)c2[nH]c(nc2n(c1=O)Cc1ccc(c(c1)I)N)c1ccc(cc1)OCC(=O)O |
InChIKey | DKJMGIXWGPEEFF-UHFFFAOYSA-N |
Chemical properties
Hydrogen bond acceptors | 8 |
Hydrogen bond donors | 3 |
Rotatable bonds | 8 |
Molecular weight (Da) | 575.1 |
Drug properties
Molecular type | Small molecule |
Endogenous/Surrogate | Surrogate |
Approved drug | No |
Database connections
Bioactivities
Receptor | Activity | Source | |||||||
---|---|---|---|---|---|---|---|---|---|
GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |
A2B | AA2BR | Human | Adenosine | A | pKi | 7.4 | 7.4 | 7.4 | Guide to Pharmacology |
A3 | AA3R | Human | Adenosine | A | pKi | 7.7 | 7.7 | 7.7 | Guide to Pharmacology |
A3 | AA3R | Rat | Adenosine | A | pKi | 5.93 | 5.93 | 5.93 | ChEMBL |
A1 | AA1R | Bovine | Adenosine | A | pKd | 7.43 | 7.43 | 7.43 | ChEMBL |
A2A | AA2AR | Rat | Adenosine | A | pKi | 6.16 | 6.16 | 6.16 | ChEMBL |
A1 | AA1R | Rat | Adenosine | A | pKi | 7.43 | 7.43 | 7.43 | ChEMBL |
A1 | AA1R | Rat | Adenosine | A | pKd | 9.1 | 9.1 | 9.1 | ChEMBL |
A3 | AA3R | Human | Adenosine | A | pKi | 7.75 | 7.75 | 7.75 | ChEMBL |
A3 | AA3R | Human | Adenosine | A | pKi | 7.74 | 7.78 | 7.82 | PDSP Ki database |
A1 | AA1R | Human | Adenosine | A | pKi | 7.15 | 7.15 | 7.15 | PDSP Ki database |
A2A | AA2AR | Human | Adenosine | A | pKi | 7.02 | 7.02 | 7.02 | PDSP Ki database |
A2B | AA2BR | Human | Adenosine | A | pKi | 7.4 | 7.46 | 7.52 | PDSP Ki database |
Receptor | Activity | Source | |||||||
---|---|---|---|---|---|---|---|---|---|
GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |
A1 | AA1R | Rat | Adenosine | A | pIC50 | 7.43 | 7.97 | 8.52 | ChEMBL |