Reaction Details  Report a problem with these data
Target
Gastrin/cholecystokinin type B receptor
Ligand
BDBM50470631
Substrate
n/a
Meas. Tech.
ChEMBL_48425 (CHEMBL660353)
Ki
87±n/a nM
Citation
 Kalindjian, SB; Buck, IM; Cushnir, JR; Dunstone, DJ; Hudson, ML; Low, CM; McDonald, IM; Pether, MJ; Steel, KI; Tozer, MJ Improving the affinity and selectivity of a nonpeptide series of cholecystokinin-B/gastrin receptor antagonists based on the dibenzobicyclo[2.2.2]octane skeleton. J Med Chem 38:4294-302 (1995) [PubMed]  Article
Target
Name:
Gastrin/cholecystokinin type B receptor
Synonyms:
Cckbr | Cholecystokinin A | Cholecystokinin receptor | GASR_MOUSE | Gastrin/cholecystokinin type B receptor
Type:
Enzyme Catalytic Domain
Mol. Mass.:
49196.59
Organism:
MOUSE
Description:
Cholecystokinin A CCKBR MOUSE::P56481
Residue:
453
Sequence:
MDLLKLNRSLQGPGPGSGSSLCRPGVSLLNSSSAGNLSCETPRIRGTGTRELELTIRITLYAVIFLMSVGGNVLIIVVLGLSRRLRTVTNAFLLSLAVSDLLLAVACMPFTLLPNLMGTFIFGTVICKAVSYLMGVSVSVSTLNLAAIALERYSAICRPLQARVWQTRSHAARVILATWLLSGLLMVPYPVYTVVQPVGPRILQCMHLWPSERVQQMWSVLLLILLFFIPGVVMAVAYGLISRELYLGLRFDGDNDSETQSRVRNQGGLPGGAAAPGPVHQNGGCRHVTSLTGEDSDGCYVQLPRSRLEMTTLTTPTTGPGPGPRPNQAKLLAKKRVVRMLLVIVLLFFVCWLPVYSANTWRAFDGPGARRALAGAPISFIHLLSYTSACANPLVYCFMHRRFRQACLDTCARCCPRPPRARPRPLPDEDPPTPSIASLSRLSYTTISTLGPG
  
Inhibitor
Name:
BDBM50470631
Synonyms:
CHEMBL344014
Type:
Small organic molecule
Emp. Form.:
C47H47N3O8
Mol. Mass.:
781.8914
SMILES:
COc1ccc(C[C@@H](NC(=O)C2C(C3c4ccccc4C2c2ccccc32)C(=O)NCC23CC4CC(CC(C4)C2)C3)C(=O)Nc2cc(cc(c2)C(O)=O)C(O)=O)cc1 |wU:7.6,TLB:34:35:39:33.32.38,38:33:40:37.39.36,38:37:40:33.32.34,25:26:11.12:19.14,15:14:11.12:26.21,THB:9:11:19.14:26.21,34:33:39:35.40.36,27:12:19.14:26.21,22:21:11.12:19.14,(9.9,-9.12,;10.3,-7.61,;9.2,-6.53,;7.71,-6.92,;6.64,-5.83,;7.05,-4.34,;5.96,-3.27,;5.56,-1.76,;4.05,-1.37,;2.57,-.97,;3.02,.57,;-2.06,-1.76,;-1.03,-.74,;-1.06,-2.6,;-3.33,-3.17,;-5.03,-2.88,;-6.68,-3.54,;-7.01,-4.57,;-5.47,-5.08,;-3.93,-4.47,;-2.03,-3.91,;.2,-4.41,;1.37,-5.74,;3.34,-5.74,;4.01,-4.47,;2.73,-3.21,;.92,-3.21,;-.41,.41,;-1.35,1.32,;.72,1.07,;.71,2.38,;1.84,3.06,;3.04,2.75,;4.17,3.17,;5.19,2.09,;3.89,2.45,;3.91,3.81,;3.02,4.84,;4.18,4.45,;1.82,4.36,;2.72,1.96,;6.64,-.66,;6.25,.84,;8.19,-.66,;9.54,-1.43,;10.87,-.66,;12.2,-1.43,;12.2,-2.99,;10.87,-3.76,;9.52,-2.99,;11.62,-5.09,;10.91,-6.64,;13.17,-5.09,;13.55,-.66,;14.89,-1.43,;13.53,.89,;8.52,-3.96,;9.61,-5.02,)|
Structure:
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