Reaction Details  Report a problem with these data
Target
Substance-P receptor
Ligand
BDBM50186529
Substrate
n/a
Meas. Tech.
ChEMBL_377172 (CHEMBL869696)
Ki
3.3±n/a nM
Citation
 Wrobleski, ML; Reichard, GA; Paliwal, S; Shah, S; Tsui, HC; Duffy, RA; Lachowicz, JE; Morgan, CA; Varty, GB; Shih, NY Cyclobutane derivatives as potent NK1 selective antagonists. Bioorg Med Chem Lett 16:3859-63 (2006) [PubMed]  Article
Target
Name:
Substance-P receptor
Synonyms:
NK-1 receptor | NK-1R | NK1 Receptor | NK1R | NK1R_HUMAN | Neurokinin 1 receptor | Neurokinin-1 (NK-1) | Neuromedin-1 receptor (NK-1R) | SPR | TAC1R | TACR1 | Tachykinin receptor 1 | Tachykinin receptor 1 (NK1) | tachykinin
Type:
G Protein-Coupled Receptor (GPCR)
Mol. Mass.:
46254.43
Organism:
Homo sapiens (Human)
Description:
P25103
Residue:
407
Sequence:
MDNVLPVDSDLSPNISTNTSEPNQFVQPAWQIVLWAAAYTVIVVTSVVGNVVVMWIILAHKRMRTVTNYFLVNLAFAEASMAAFNTVVNFTYAVHNEWYYGLFYCKFHNFFPIAAVFASIYSMTAVAFDRYMAIIHPLQPRLSATATKVVICVIWVLALLLAFPQGYYSTTETMPSRVVCMIEWPEHPNKIYEKVYHICVTVLIYFLPLLVIGYAYTVVGITLWASEIPGDSSDRYHEQVSAKRKVVKMMIVVVCTFAICWLPFHIFFLLPYINPDLYLKKFIQQVYLAIMWLAMSSTMYNPIIYCCLNDRFRLGFKHAFRCCPFISAGDYEGLEMKSTRYLQTQGSVYKVSRLETTISTVVGAHEEEPEDGPKATPSSLDLTSNCSSRSDSKTMTESFSFSSNVLS
  
Inhibitor
Name:
BDBM50186529
Synonyms:
CHEMBL211888 | trans-3-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)methyl)-1-amino-N,N-dimethyl-3-phenylcyclobutanecarboxamide
Type:
Small organic molecule
Emp. Form.:
C24H26F6N2O2
Mol. Mass.:
488.4659
SMILES:
C[C@@H](OC[C@]1(C[C@](N)(C1)C(=O)N(C)C)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |wU:1.0,6.6,wD:4.3,6.9,(10.5,-8.16,;10.47,-9.7,;11.78,-10.5,;13.13,-9.76,;14.45,-10.56,;13.35,-11.64,;14.43,-12.73,;15.74,-13.53,;15.53,-11.65,;13.12,-13.54,;13.16,-15.08,;11.76,-12.81,;10.45,-13.62,;11.72,-11.27,;15.8,-9.81,;17.11,-10.61,;18.46,-9.87,;18.49,-8.33,;17.17,-7.53,;15.82,-8.28,;9.12,-10.44,;9.09,-11.99,;7.73,-12.73,;6.41,-11.93,;6.45,-10.39,;7.8,-9.65,;5.14,-9.58,;5.93,-8.26,;4.33,-10.89,;3.82,-8.78,;7.69,-14.27,;9.22,-14.31,;6.14,-14.23,;7.67,-15.81,)|
Structure:
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