Reaction Details Report a problem with these data
Target
Cholecystokinin receptor type A
Ligand
BDBM50452998
Substrate
n/a
Meas. Tech.
ChEBML_50177
IC50
870±n/a nM
Citation
 Horwell, DC; Hughes, J; Hunter, JC; Pritchard, MC; Richardson, RS; Roberts, E; Woodruff, GN Rationally designed"dipeptoid" analogues of CCK. alpha-Methyltryptophan derivatives as highly selective and orally active gastrin and CCK-B antagonists with potent anxiolytic properties. J Med Chem 34:404-14 (1991) [PubMed]  Article 
Target
Name:
Cholecystokinin receptor type A
Synonyms:
CCKAR_RAT | Cckar | Cholecystokinin peripheral | Cholecystokinin receptor | Cholecystokinin receptor type A
Type:
Enzyme Catalytic Domain
Mol. Mass.:
49676.37
Organism:
RAT
Description:
Cholecystokinin central 0 RAT::P30551
Residue:
444
Sequence:
MSHSPARQHLVESSRMDVVDSLLMNGSNITPPCELGLENETLFCLDQPQPSKEWQSALQILLYSIIFLLSVLGNTLVITVLIRNKRMRTVTNIFLLSLAVSDLMLCLFCMPFNLIPNLLKDFIFGSAVCKTTTYFMGTSVSVSTFNLVAISLERYGAICRPLQSRVWQTKSHALKVIAATWCLSFTIMTPYPIYSNLVPFTKNNNQTANMCRFLLPSDAMQQSWQTFLLLILFLLPGIVMVVAYGLISLELYQGIKFDASQKKSAKEKKPSTGSSTRYEDSDGCYLQKSRPPRKLELQQLSSGSGGSRLNRIRSSSSAANLIAKKRVIRMLIVIVVLFFLCWMPIFSANAWRAYDTVSAEKHLSGTPISFILLLSYTSSCVNPIIYCFMNKRFRLGFMATFPCCPNPGPPGVRGEVGEEEDGRTIRALLSRYSYSHMSTSAPPP
  
Inhibitor
Name:
BDBM50452998
Synonyms:
CHEMBL2112693
Type:
Small organic molecule
Emp. Form.:
C34H42N4O7
Mol. Mass.:
618.7199
SMILES:
O.[H][C@@](CNC(=O)[C@@](C)(Cc1c[nH]c2ccccc12)NC(=O)OC1[C@@]2([H])C[C@]3([H])C[C@@]([H])(C[C@@]1([H])C3)C2)(NC(=O)CC(O)=O)c1ccccc1 |wU:7.6,24.25,30.31,2.0,wD:2.40,33.35,27.28,TLB:22:23:26:30.36.29,THB:32:33:26:30.36.29,32:30:23.33.35:26,29:30:23:27.35.26,29:27:23:30.36.32,(21.23,-10.12,;15.18,-14.74,;15.19,-16.28,;13.87,-17.07,;12.52,-16.31,;12.51,-14.77,;13.84,-13.99,;11.18,-14,;11.27,-15.53,;11.17,-12.48,;12.26,-11.4,;11.34,-10.15,;12.26,-8.9,;13.71,-9.38,;15.05,-8.61,;16.37,-9.38,;16.37,-10.92,;15.05,-11.69,;13.71,-10.92,;9.85,-14.8,;8.5,-14.03,;8.48,-12.49,;7.17,-14.82,;5.63,-14.8,;4.65,-13.65,;5.37,-12.3,;3.24,-13.45,;2.57,-14.77,;1.55,-13.61,;.91,-15.37,;2.45,-15.67,;1.67,-17,;3.44,-16.82,;4.92,-16.15,;5.98,-17.27,;3.51,-15.83,;3.16,-14.26,;16.52,-15.5,;18.06,-15.5,;18.04,-13.96,;19.38,-14.73,;20.73,-15.48,;22.05,-14.69,;20.74,-17.02,;16.53,-17.05,;17.85,-16.27,;19.19,-17.02,;19.2,-18.56,;17.88,-19.35,;16.53,-18.59,)|
Structure:
Search PDB for entries with ligand similarity: