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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Cholecystokinin receptor' and Ligand = 'BDBM50016421'   
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)
BDBM50016421
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(N)=O
Show InChI InChI=1S/C51H74N10O17S/c1-6-8-15-34(56-47(70)38(24-29-19-21-31(22-20-29)78-79(74,75)76)59-49(72)40(27-42(64)65)61-50(73)77-51(3,4)5)44(67)55-36(18-12-13-23-52)46(69)60-39(25-30-28-54-33-17-11-10-14-32(30)33)48(71)57-35(16-9-7-2)45(68)58-37(43(53)66)26-41(62)63/h10-11,14,17,19-22,28,34-40,54H,6-9,12-13,15-16,18,23-27,52H2,1-5H3,(H2,53,66)(H,55,67)(H,56,70)(H,57,71)(H,58,68)(H,59,72)(H,60,69)(H,61,73)(H,62,63)(H,64,65)(H,74,75,76)/t34-,35-,36+,37-,38-,39-,40-/m0/s1
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
KEGG
PC cid
PC sid
UniChem
PubMed
>1.00E+3n/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)
BDBM50016421
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(N)=O
Show InChI InChI=1S/C51H74N10O17S/c1-6-8-15-34(56-47(70)38(24-29-19-21-31(22-20-29)78-79(74,75)76)59-49(72)40(27-42(64)65)61-50(73)77-51(3,4)5)44(67)55-36(18-12-13-23-52)46(69)60-39(25-30-28-54-33-17-11-10-14-32(30)33)48(71)57-35(16-9-7-2)45(68)58-37(43(53)66)26-41(62)63/h10-11,14,17,19-22,28,34-40,54H,6-9,12-13,15-16,18,23-27,52H2,1-5H3,(H2,53,66)(H,55,67)(H,56,70)(H,57,71)(H,58,68)(H,59,72)(H,60,69)(H,61,73)(H,62,63)(H,64,65)(H,74,75,76)/t34-,35-,36+,37-,38-,39-,40-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
KEGG
PC cid
PC sid
UniChem
PubMed
>5.10E+4n/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