Reaction Details Report a problem with these data
Target
B1 bradykinin receptor
Ligand
BDBM50420583
Substrate
n/a
Meas. Tech.
ChEMBL_841721 (CHEMBL2092264)
Ki
5.6±n/a nM
Citation
 Barth, M; Bondoux, M; Luccarini, JM; Peyrou, V; Dodey, P; Pruneau, D; Massardier, C; Paquet, JL From bradykinin B2 receptor antagonists to orally active and selective bradykinin B1 receptor antagonists. J Med Chem 55:2574-84 (2012) [PubMed]  Article 
Target
Name:
B1 bradykinin receptor
Synonyms:
B1 BRADYKININ | B1 bradykinin receptor | B1R | BDKRB1 | BK-1 receptor | BKRB1_HUMAN | BRADYB1 | Bradykinin B1 receptor
Type:
Enzyme
Mol. Mass.:
40508.87
Organism:
Homo sapiens (Human)
Description:
P46663
Residue:
353
Sequence:
MASSWPPLELQSSNQSQLFPQNATACDNAPEAWDLLHRVLPTFIISICFFGLLGNLFVLLVFLLPRRQLNVAEIYLANLAASDLVFVLGLPFWAENIWNQFNWPFGALLCRVINGVIKANLFISIFLVVAISQDRYRVLVHPMASRRQQRRRQARVTCVLIWVVGGLLSIPTFLLRSIQAVPDLNITACILLLPHEAWHFARIVELNILGFLLPLAAIVFFNYHILASLRTREEVSRTRCGGRKDSKTTALILTLVVAFLVCWAPYHFFAFLEFLFQVQAVRGCFWEDFIDLGLQLANFFAFTNSSLNPVIYVFVGRLFRTKVWELYKQCTPKSLAPISSSHRKEIFQLFWRN
  
Inhibitor
Name:
BDBM50420583
Synonyms:
CHEMBL2087418
Type:
Small organic molecule
Emp. Form.:
C25H40N4O5S
Mol. Mass.:
508.674
SMILES:
COc1cc(C)c(c(C)c1)S(=O)(=O)N(C)CCOCC(=O)N1CCN(CC1)[C@@H]1CN2CCC1CC2 |r,wD:27.28,(-8.78,-41.55,;-8.78,-43.09,;-7.45,-43.86,;-6.11,-43.09,;-4.77,-43.85,;-3.56,-42.83,;-4.76,-45.41,;-6.11,-46.19,;-6.11,-47.73,;-7.45,-45.41,;-3.42,-46.18,;-2.66,-47.51,;-4.19,-47.51,;-2.09,-45.47,;-2.17,-43.87,;-.75,-46.19,;.55,-45.38,;1.91,-46.11,;3.22,-45.3,;4.58,-46.02,;4.62,-47.56,;5.89,-45.21,;7.24,-45.95,;8.54,-45.15,;8.5,-43.61,;7.15,-42.88,;5.83,-43.68,;9.82,-42.8,;9.77,-41.27,;11.09,-40.47,;12.44,-41.2,;12.48,-42.74,;11.17,-43.54,;11.64,-42.56,;10.31,-41.79,)|
Structure:
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