Reaction Details Report a problem with these data
Target
Substance-P receptor
Ligand
BDBM50186530
Substrate
n/a
Meas. Tech.
ChEMBL_377172 (CHEMBL869696)
Ki
0.5±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:
BDBM50186530
Synonyms:
(R)-5-((3-((1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)methyl)-3-phenylcyclobutylamino)methyl)-2H-1,2,4-triazol-3(4H)-one | CHEMBL213735
Type:
Small organic molecule
Emp. Form.:
C24H24F6N4O2
Mol. Mass.:
514.4634
SMILES:
C[C@@H](OCC1(CC(C1)NCc1n[nH]c(=O)[nH]1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |wU:1.0,(6.12,-4.05,;6.12,-5.59,;7.46,-6.35,;8.79,-5.58,;10.13,-6.34,;9.06,-7.45,;10.17,-8.52,;11.24,-7.41,;10.2,-10.06,;8.89,-10.86,;8.92,-12.4,;7.68,-13.32,;8.19,-14.78,;9.73,-14.74,;10.67,-15.96,;10.17,-13.26,;11.46,-5.57,;12.79,-6.34,;14.12,-5.56,;14.11,-4.02,;12.77,-3.26,;11.44,-4.03,;4.79,-6.36,;3.46,-5.6,;2.13,-6.37,;2.13,-7.91,;3.46,-8.69,;4.8,-7.91,;3.46,-10.23,;1.91,-10.21,;4.99,-10.22,;3.47,-11.77,;.79,-5.6,;1.56,-4.26,;.02,-6.93,;-.54,-4.83,)|
Structure:
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