Reaction Details Report a problem with these data
Target
Substance-P receptor
Ligand
BDBM50186524
Substrate
n/a
Meas. Tech.
ChEMBL_377172 (CHEMBL869696)
Ki
1.3±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:
BDBM50186524
Synonyms:
CHEMBL378027 | trans-3-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)methyl)-1-amino-3-phenylcyclobutyl)(pyrrolidin-1-yl)methanone
Type:
Small organic molecule
Emp. Form.:
C26H28F6N2O2
Mol. Mass.:
514.5031
SMILES:
C[C@@H](OC[C@]1(C[C@](N)(C1)C(=O)N1CCCC1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |wU:1.0,6.6,wD:4.3,6.9,(1.06,-4.39,;1.07,-5.93,;2.4,-6.7,;3.74,-5.92,;5.07,-6.69,;4,-7.79,;5.11,-8.86,;6.43,-9.63,;6.18,-7.76,;3.77,-9.64,;3.77,-11.18,;2.43,-8.87,;2.26,-7.35,;.76,-7.03,;-.01,-8.37,;1.02,-9.51,;6.4,-5.91,;7.73,-6.68,;9.06,-5.9,;9.06,-4.36,;7.71,-3.6,;6.39,-4.38,;-.26,-6.71,;-.26,-8.26,;-1.59,-9.03,;-2.93,-8.26,;-2.93,-6.71,;-1.6,-5.94,;-4.26,-5.94,;-3.5,-4.6,;-5.04,-7.27,;-5.6,-5.17,;-1.6,-10.57,;-.06,-10.56,;-3.14,-10.56,;-1.58,-12.11,)|
Structure:
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