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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Cholecystokinin receptor' and Ligand = 'BDBM50016426'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Cholecystokinin receptor


(Mus musculus-MOUSE)
BDBM50016426
PNG
(3-{2-[2-(6-Amino-2-{2-[2-(2-tert-butoxycarbonylami...)
Show SMILES CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](CCCC)NC(=O)[C@H](Cc1ccc(OS(O)(=O)=O)cc1)NC(=O)[C@H](CC(O)=O)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C60H83N11O18S/c1-6-8-20-41(65-55(80)45(30-36-24-26-38(27-25-36)89-90(85,86)87)68-58(83)48(33-50(74)75)71-59(84)88-60(3,4)5)52(77)64-43(23-15-16-28-61)54(79)69-46(31-37-34-63-40-22-14-13-19-39(37)40)56(81)66-42(21-9-7-2)53(78)70-47(32-49(72)73)57(82)67-44(51(62)76)29-35-17-11-10-12-18-35/h10-14,17-19,22,24-27,34,41-48,63H,6-9,15-16,20-21,23,28-33,61H2,1-5H3,(H2,62,76)(H,64,77)(H,65,80)(H,66,81)(H,67,82)(H,68,83)(H,69,79)(H,70,78)(H,71,84)(H,72,73)(H,74,75)(H,85,86,87)/t41-,42-,43+,44-,45-,46-,47-,48-/m0/s1
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
KEGG
PC cid
PC sid
UniChem
PubMed
300n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 30: 962-8 (1987)


BindingDB Entry DOI: 10.7270/Q21J98R1
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(RAT)
BDBM50016426
PNG
(3-{2-[2-(6-Amino-2-{2-[2-(2-tert-butoxycarbonylami...)
Show SMILES CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](CCCC)NC(=O)[C@H](Cc1ccc(OS(O)(=O)=O)cc1)NC(=O)[C@H](CC(O)=O)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C60H83N11O18S/c1-6-8-20-41(65-55(80)45(30-36-24-26-38(27-25-36)89-90(85,86)87)68-58(83)48(33-50(74)75)71-59(84)88-60(3,4)5)52(77)64-43(23-15-16-28-61)54(79)69-46(31-37-34-63-40-22-14-13-19-39(37)40)56(81)66-42(21-9-7-2)53(78)70-47(32-49(72)73)57(82)67-44(51(62)76)29-35-17-11-10-12-18-35/h10-14,17-19,22,24-27,34,41-48,63H,6-9,15-16,20-21,23,28-33,61H2,1-5H3,(H2,62,76)(H,64,77)(H,65,80)(H,66,81)(H,67,82)(H,68,83)(H,69,79)(H,70,78)(H,71,84)(H,72,73)(H,74,75)(H,85,86,87)/t41-,42-,43+,44-,45-,46-,47-,48-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
KEGG
PC cid
PC sid
UniChem
PubMed
340n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Evaluated for binding affinity measured by inhibiting [3H]Boc[Nle28,31]CCK27-33 specific binding to Cholecystokinin receptor in rat pancreas membrane...


J Med Chem 30: 962-8 (1987)


BindingDB Entry DOI: 10.7270/Q21J98R1
More data for this
Ligand-Target Pair