Reaction Details Report a problem with these data
Target
Substance-P receptor
Ligand
BDBM50114956
Substrate
n/a
Meas. Tech.
ChEMBL_205711 (CHEMBL807958)
IC50
0.300000±n/a nM
Citation
 Cooper, LC; Carlson, EJ; Castro, JL; Chicchi, GG; Dinnell, K; Di Salvo, J; Elliott, JM; Hollingworth, GJ; Kurtz, MM; Ridgill, MP; Rycroft, W; Tsao, KL; Swain, CJ 4,4-Disubstituted cyclohexylamine NK(1) receptor antagonists II. Bioorg Med Chem Lett 12:1759-62 (2002) [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:
BDBM50114956
Synonyms:
2-(3,5-Bis-trifluoromethyl-phenyl)-N-[4-(1,4-dioxa-8-aza-spiro[4.5]dec-8-yl)-1-phenyl-cyclohexyl]-propionamide | CHEMBL297344
Type:
Small organic molecule
Emp. Form.:
C30H34F6N2O3
Mol. Mass.:
584.593
SMILES:
CC(C(=O)N[C@]1(CC[C@@H](CC1)N1CCC2(CC1)OCCO2)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |wU:5.4,wD:8.11,(12.6,.72,;13.37,-.62,;12.62,-1.95,;13.24,-3.34,;11.08,-1.59,;9.74,-3.03,;11.05,-3.81,;11.05,-5.35,;9.74,-6.1,;8.42,-5.35,;8.42,-3.81,;9.74,-7.63,;8.4,-8.38,;8.4,-9.92,;9.73,-10.68,;11.05,-9.93,;11.05,-8.38,;10.84,-11.42,;10.79,-12.76,;8.47,-12.65,;8.54,-11.31,;8.89,-1.72,;9.6,-.34,;8.73,.98,;7.18,.89,;6.46,-.52,;7.33,-1.81,;14.9,-.62,;16.21,.16,;17.55,-.62,;17.55,-2.16,;16.21,-2.92,;14.9,-2.16,;16.21,-4.46,;14.9,-5.21,;17.55,-5.21,;16.63,-5.93,;18.88,.16,;20.2,-.59,;18.86,1.69,;19.26,-1.32,)|
Structure:
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