Reaction Details Report a problem with these data
Target
Gastrin/cholecystokinin type B receptor
Ligand
BDBM50321597
Substrate
n/a
Meas. Tech.
ChEMBL_639789 (CHEMBL1175734)
Ki
100±n/a nM
Citation
 Lee, YS; Fernandes, S; Kulkarani, V; Mayorov, A; Davis, P; Ma, SW; Brown, K; Gillies, RJ; Lai, J; Porreca, F; Hruby, VJ Design and synthesis of trivalent ligands targeting opioid, cholecystokinin, and melanocortin receptors for the treatment of pain. Bioorg Med Chem Lett 20:4080-4 (2010) [PubMed]  Article 
Target
Name:
Gastrin/cholecystokinin type B receptor
Synonyms:
CCK-2 receptor | CCK-B receptor | CCK-BR | CCKBR | CCKRB | Cholecystokinin A | Cholecystokinin receptor | Cholecystokinin-2 Receptor | GASR_HUMAN | Gastrin/cholecystokinin type B receptor
Type:
G Protein-Coupled Receptor (GPCR)
Mol. Mass.:
48445.79
Organism:
Homo sapiens (Human)
Description:
Stable expression of human CCK-2 receptors in HEK 293 cells.
Residue:
447
Sequence:
MELLKLNRSVQGTGPGPGASLCRPGAPLLNSSSVGNLSCEPPRIRGAGTRELELAIRITLYAVIFLMSVGGNMLIIVVLGLSRRLRTVTNAFLLSLAVSDLLLAVACMPFTLLPNLMGTFIFGTVICKAVSYLMGVSVSVSTLSLVAIALERYSAICRPLQARVWQTRSHAARVIVATWLLSGLLMVPYPVYTVVQPVGPRVLQCVHRWPSARVRQTWSVLLLLLLFFIPGVVMAVAYGLISRELYLGLRFDGDSDSDSQSRVRNQGGLPGAVHQNGRCRPETGAVGEDSDGCYVQLPRSRPALELTALTAPGPGSGSRPTQAKLLAKKRVVRMLLVIVVLFFLCWLPVYSANTWRAFDGPGAHRALSGAPISFIHLLSYASACVNPLVYCFMHRRFRQACLETCARCCPRPPRARPRALPDEDPPTPSIASLSRLSYTTISTLGPG
  
Inhibitor
Name:
BDBM50321597
Synonyms:
(3S,6R,9S,12S,15S,18S)-3-((1H-imidazol-5-yl)methyl)-12-((1H-indol-3-yl)methyl)-18-((S)-1-amino-1-oxo-3-phenylpropan-2-ylcarbamoyl)-1-((R)-2-((S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl)-1,2,3,4-tetrahydroisoquinolin-3-yl)-15-butyl-9-(3-guanidinopropyl)-6-(naphthalen-2-ylmethyl)-1,4,7,10,13,16-hexaoxo-2,5,8,11,14,17-hexaazaicosan-20-oic acid | CHEMBL1172249
Type:
Small organic molecule
Emp. Form.:
C76H90N16O12
Mol. Mass.:
1419.6278
SMILES:
CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r,wU:33.48,22.31,4.4,48.59,93.100,wD:70.77,58.62,8.20,85.92,(16.65,-3.98,;15.32,-4.75,;15.32,-6.29,;13.98,-7.06,;13.98,-8.6,;12.65,-9.36,;11.32,-8.59,;11.32,-7.05,;9.99,-9.35,;9.99,-10.9,;11.32,-11.67,;12.72,-11.05,;13.76,-12.19,;12.98,-13.52,;13.46,-14.99,;12.42,-16.14,;10.92,-15.81,;10.44,-14.35,;11.48,-13.21,;8.66,-8.59,;7.33,-9.38,;7.33,-10.92,;6,-8.61,;6,-7.07,;7.33,-6.3,;7.33,-4.76,;8.66,-3.97,;8.68,-2.43,;7.33,-1.66,;10,-1.66,;4.65,-9.35,;3.32,-8.59,;3.32,-7.05,;1.99,-9.36,;1.76,-10.89,;2.96,-11.84,;2.73,-13.37,;3.92,-14.33,;5.36,-13.77,;6.57,-14.74,;8.01,-14.17,;8.23,-12.64,;7.03,-11.68,;5.59,-12.24,;4.39,-11.29,;.66,-8.58,;-.66,-9.38,;-.66,-10.92,;-2,-8.61,;-2,-7.07,;-.66,-6.29,;.75,-6.93,;1.79,-5.78,;1.01,-4.45,;-.5,-4.76,;-3.33,-9.38,;-4.67,-8.61,;-4.67,-7.07,;-6,-9.38,;-7.33,-8.62,;-8.66,-9.39,;-9.99,-8.62,;-11.33,-9.39,;-11.33,-10.93,;-9.99,-11.69,;-8.66,-10.92,;-7.33,-11.7,;-6,-10.91,;-4.66,-11.68,;-3.33,-10.91,;-4.66,-13.22,;-5.99,-13.99,;-3.32,-13.99,;-3.32,-15.53,;-4.65,-16.3,;-5.98,-15.53,;-4.65,-17.84,;-3.31,-18.61,;-3.31,-20.15,;-1.98,-17.84,;-1.98,-16.29,;-.65,-15.52,;15.32,-9.37,;15.32,-10.91,;16.65,-8.59,;17.98,-9.36,;17.98,-10.91,;19.32,-11.67,;20.64,-10.9,;19.32,-13.21,;19.32,-8.59,;19.32,-7.05,;20.65,-9.36,;21.98,-8.59,;21.98,-7.05,;23.31,-6.28,;24.65,-7.06,;25.98,-6.29,;25.99,-4.75,;24.65,-3.98,;23.32,-4.75,;23.31,-9.36,;24.65,-8.59,;23.31,-10.91,)|
Structure:
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