Target
Substance-P receptor
Ligand
BDBM50186531
Substrate
n/a
Meas. Tech.
ChEMBL_377172 (CHEMBL869696)
Ki
0.4±n/a nM
Citation
 Wrobleski, MLReichard, GAPaliwal, SShah, STsui, HCDuffy, RALachowicz, JEMorgan, CAVarty, GBShih, 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:
BDBM50186531
Synonyms:
CHEMBL379073 | cis-N-{3-[(R)-1-(3,5-bis-trifluoromethyl-phenyl)-ethoxymethyl]-3-phenyl-cyclobutyl}-acetamide
Type:
Small organic molecule
Emp. Form.:
C23H23F6NO2
Mol. Mass.:
459.4246
SMILES:
C[C@@H](OC[C@@]1(C[C@@H](C1)NC(C)=O)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |wU:1.0,wD:6.8,4.3,(3.11,.86,;3.11,-.68,;4.45,-1.45,;5.78,-.67,;7.12,-1.44,;8.23,-2.5,;7.16,-3.61,;6.05,-2.55,;7.19,-5.15,;5.88,-5.95,;5.91,-7.49,;4.53,-5.21,;8.45,-.66,;9.78,-1.43,;11.11,-.65,;11.1,.89,;9.76,1.65,;8.43,.87,;1.78,-1.46,;.45,-.69,;-.88,-1.46,;-.88,-3.01,;.45,-3.78,;1.79,-3.01,;.45,-5.32,;-1.1,-5.3,;1.98,-5.31,;.46,-6.86,;-2.22,-.69,;-1.45,.65,;-2.99,-2.02,;-3.55,.08,)|
Structure:
Search PDB for entries with ligand similarity: