BMS-681
SMILES | CCC[C@@H]1C[C@@H](CC[C@@H]1N1CC[C@@H](C1=O)Nc1ncnc2c1cc(cc2)C(F)(F)F)N(C(C)C)C |
InChIKey | NUJWKQSEJDYCDB-GNRVTEMESA-N |
Chemical properties
Hydrogen bond acceptors | 5 |
Hydrogen bond donors | 1 |
Rotatable bonds | 7 |
Molecular weight (Da) | 491.3 |
Drug properties
Molecular type | Small molecule |
Physiological/Surrogate | Surrogate |
Approved drug | No |
Database connections
Structure pdb | 5T1A |
Bioactivities
Receptor | Activity | Source | |||||||
---|---|---|---|---|---|---|---|---|---|
GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |
M4 | ACM4 | Human | Acetylcholine (muscarinic) | A | pKi | 6.06 | 6.06 | 6.06 | ChEMBL |
M1 | ACM1 | Human | Acetylcholine (muscarinic) | A | pKi | 6.47 | 6.47 | 6.47 | ChEMBL |
M2 | ACM2 | Human | Acetylcholine (muscarinic) | A | pKi | 5.4 | 5.4 | 5.4 | ChEMBL |
Receptor | Activity | Source | |||||||
---|---|---|---|---|---|---|---|---|---|
GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |
CCR2 | CCR2 | Human | Chemokine | A | pIC50 | 9.15 | 9.15 | 9.15 | Guide to Pharmacology |
CCR5 | CCR5 | Human | Chemokine | A | pIC50 | 8.62 | 8.62 | 8.62 | Guide to Pharmacology |
CCR2 | CCR2 | Human | Chemokine | A | pIC50 | 8.33 | 9.06 | 9.62 | ChEMBL |
CCR5 | CCR5 | Human | Chemokine | A | pIC50 | 8.37 | 8.54 | 8.62 | ChEMBL |