Reaction Details Report a problem with these data
Target
Substance-P receptor
Ligand
BDBM106980
Substrate
n/a
Meas. Tech.
Binding Assay
IC50
0.049±0.0 nM
Citation
 Shirai, J; Sugiyama, H; Kamei, T; Maezaki, H Nitrogen-containing heterocyclic compound and use of same US Patent  US8592454 Publication Date 11/26/2013 
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:
BDBM106980
Synonyms:
US8592454, 233
Type:
Small organic molecule
Emp. Form.:
C30H33F7N4O4
Mol. Mass.:
646.5962
SMILES:
COC(=O)N[C@H]1CC[C@@H](CC1)C(=O)N1C[C@H]([C@@H](C1)c1ccc(F)cc1)N(C)C(=O)N(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r,wU:5.4,15.27,wD:8.11,16.19,(-8.61,-2.74,;-7.12,-3.14,;-6.03,-2.05,;-6.43,-.57,;-4.54,-2.45,;-3.45,-1.36,;-3.85,.12,;-2.76,1.21,;-1.28,.81,;-.88,-.67,;-1.97,-1.76,;-.19,1.9,;-.59,3.39,;1.3,1.5,;2.55,2.41,;3.79,1.5,;3.32,.04,;1.78,.04,;4.09,-1.29,;3.32,-2.63,;4.09,-3.96,;5.63,-3.96,;6.4,-5.29,;6.4,-2.63,;5.63,-1.29,;5.33,1.5,;6.1,.17,;6.1,2.84,;5.33,4.17,;7.64,2.84,;8.41,1.5,;8.41,4.17,;7.64,5.51,;8.41,6.84,;9.95,6.84,;10.72,5.51,;9.95,4.17,;12.26,5.51,;13.03,6.84,;13.03,4.17,;13.8,5.51,;7.64,8.17,;8.41,9.51,;6.1,8.17,;6.87,9.51,)|
Structure:
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