Reaction Details Report a problem with these data
Target
Substance-P receptor
Ligand
BDBM50045035
Substrate
n/a
Meas. Tech.
ChEMBL_141656 (CHEMBL749779)
IC50
85±n/a nM
Citation
 Kucharczyk, N; Thurieau, C; Paladino, J; Morris, AD; Bonnet, J; Canet, E; Krause, JE; Regoli, D; Couture, R; Fauchère, JL Tetrapeptide tachykinin antagonists: synthesis and modulation of the physicochemical and pharmacological properties of a new series of partially cyclic analogs. J Med Chem 36:1654-61 (1993) [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:
BDBM50045035
Synonyms:
4-(3-{2-[1-(Benzyl-methyl-carbamoyl)-2-phenyl-ethylcarbamoyl]-2-[2-(3,6-dioxo-2,5-diaza-tricyclo[6.2.2.0*2,7*]dodec-4-yl)-acetylamino]-ethyl}-indol-1-yl)-4-oxo-butyric acid | CHEMBL3144351
Type:
Small organic molecule
Emp. Form.:
C44H48N6O8
Mol. Mass.:
788.8873
SMILES:
CN(Cc1ccccc1)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1cn(C(=O)CCC(O)=O)c2ccccc12)NC(=O)C[C@@H]1NC(=O)[C@@H]2C3CCC(CC3)N2C1=O |r,wU:48.51,11.11,44.47,wD:22.24,THB:46:48:51.50:53.54,(10.95,-12.84,;9.79,-13.85,;10.1,-15.36,;11.55,-15.86,;11.86,-17.37,;13.32,-17.86,;14.47,-16.84,;14.17,-15.33,;12.71,-14.84,;8.33,-13.36,;7.18,-14.38,;8.03,-11.85,;9.19,-10.83,;8.89,-9.32,;10.04,-8.31,;9.74,-6.8,;8.28,-6.3,;7.13,-7.32,;7.43,-8.83,;6.49,-11.83,;5.74,-10.49,;6.52,-9.16,;4.2,-10.47,;3.45,-9.13,;4.23,-7.8,;5.76,-7.66,;6.1,-6.16,;7.52,-5.55,;8.98,-6.04,;7.7,-4.02,;9.11,-3.41,;9.29,-1.88,;8.06,-.96,;10.7,-1.27,;4.78,-5.37,;4.48,-3.86,;3.02,-3.37,;1.86,-4.38,;2.16,-5.89,;3.62,-6.39,;3.41,-11.79,;1.87,-11.78,;1.12,-10.43,;1.09,-13.1,;-.45,-13.08,;-1.21,-11.74,;-2.75,-11.72,;-3.5,-10.38,;-3.53,-13.04,;-4.99,-12.96,;-6.22,-14.05,;-5.59,-15.32,;-4.31,-14.2,;-4.66,-12.28,;-5.44,-11.34,;-2.78,-14.39,;-1.24,-14.41,;-.48,-15.75,)|
Structure:
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