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

Sankey plot

Compound is not listed as a drug.

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
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
CCR5 CCR5 Human Chemokine A pIC50 8.62 8.62 8.62 Guide to Pharmacology