L-054,522
SMILES | NCCCC[C@@H](C(=O)OC(C)(C)C)NC(=O)[C@@H]([C@H](c1c[nH]c2c1cccc2)C)NC(=O)N1CCC(CC1)n1c(=O)[nH]c2c1cccc2 |
InChIKey | WFCIXKAZBUIFTR-PKIMSIDOSA-N |
Chemical properties
Hydrogen bond acceptors | 7 |
Hydrogen bond donors | 5 |
Rotatable bonds | 11 |
Molecular weight (Da) | 645.4 |
Drug properties
Molecular type | Small molecule |
Endogenous/Surrogate | Surrogate |
Approved drug | No |
Database connections
Structure pdb | 7XN9 |
Bioactivities
Receptor | Activity | Source | |||||||
---|---|---|---|---|---|---|---|---|---|
GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |
A2B | AA2BR | Human | Adenosine | A | pKi | 8.46 | 8.46 | 8.46 | Guide to Pharmacology |
A2B | AA2BR | Human | Adenosine | A | pKi | 8.46 | 8.46 | 8.46 | ChEMBL |
A3 | AA3R | Human | Adenosine | A | pKi | 8.7 | 8.7 | 8.7 | ChEMBL |
A2A | AA2AR | Human | Adenosine | A | pKi | 7.55 | 7.55 | 7.55 | ChEMBL |
A1 | AA1R | Human | Adenosine | A | pKi | 7.7 | 7.7 | 7.7 | ChEMBL |
Receptor | Activity | Source | |||||||
---|---|---|---|---|---|---|---|---|---|
GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |