Ligand Data

Ligand

id 636
Name 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
Type small-molecule
External Links
Structure pdb 5T1A

Structure

Properties

Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 7
Molecular weight 491.3


Bioactivity

Receptor Affinity (nM) Potency (nM)
GTP Uniprot Species Family Class Min Avg Max Min Avg Max
CCR5 CCR5 Human Chemokine A (Rhodopsin) 2.4 3.0 4.3
CCR2 CCR2 Human Chemokine A (Rhodopsin) 0.2 1.6 4.7