Reaction Details Report a problem with these data
Target
Substance-P receptor
Ligand
BDBM50114939
Substrate
n/a
Meas. Tech.
ChEBML_205739
IC50
0.440000±n/a nM
Citation
 Elliott, JM; Castro, JL; Chicchi, GG; Cooper, LC; Dinnell, K; Hollingworth, GJ; Ridgill, MP; Rycroft, W; Kurtz, MM; Shaw, DE; Swain, CJ; Tsao, KL; Yang, L 4,4-Disubstituted cyclohexylamine NK(1) receptor antagonists I. Bioorg Med Chem Lett 12:1755-8 (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:
BDBM50114939
Synonyms:
2-(3,5-Bis-trifluoromethyl-phenyl)-N-{4-[4-(4-fluoro-phenyl)-piperidin-1-yl]-1-phenyl-cyclohexyl}-3-hydroxy-propionamide | CHEMBL50867
Type:
Small organic molecule
Emp. Form.:
C34H35F7N2O2
Mol. Mass.:
636.6427
SMILES:
OCC(C(=O)N[C@]1(CC[C@@H](CC1)N1CCC(CC1)c1ccc(F)cc1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |wU:6.5,wD:9.12,(10.2,2.65,;9.45,1.3,;10.23,-.03,;8.9,-.8,;8.89,-2.34,;7.57,-.03,;6.24,-.8,;7.57,-1.59,;7.57,-3.11,;6.21,-3.88,;4.88,-3.11,;4.9,-1.57,;6.21,-5.42,;4.9,-6.19,;4.9,-7.73,;6.21,-8.5,;7.54,-7.73,;7.54,-6.19,;6.21,-10.04,;4.88,-10.81,;4.88,-12.35,;6.21,-13.12,;6.21,-14.66,;7.56,-12.33,;7.54,-10.81,;4.9,-.03,;4.9,1.51,;3.55,2.28,;2.2,1.51,;2.22,-.05,;3.57,-.8,;11.56,-.8,;12.89,-.03,;14.22,-.8,;14.22,-2.34,;12.89,-3.11,;11.56,-2.34,;12.88,-4.65,;11.55,-5.42,;14.22,-5.42,;11.39,-4.25,;15.55,-.03,;15.94,-1.5,;16.88,-.78,;15.55,1.51,)|
Structure:
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