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Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Cholecystokinin receptor' and Ligand = 'BDBM50004483'   
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


(Homo sapiens (Human))
BDBM50004483
PNG
(CCK7 analogue | CHEMBL269355)
Show SMILES CCCC[C@H](NC(=O)CCc1ccc(OS(O)(=O)=O)cc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC(CCC)[C@H]1C(=O)N[C@@H](CC(O)=O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C50H64N8O13S/c1-4-6-16-38(54-42(59)23-20-31-18-21-35(22-19-31)71-72(68,69)70)47(64)53-30-43(60)55-39(27-34-29-52-37-17-11-10-15-36(34)37)50(67)58-25-24-33(12-5-2)45(58)48(65)56-40(28-44(61)62)49(66)57(3)41(46(51)63)26-32-13-8-7-9-14-32/h7-11,13-15,17-19,21-22,29,33,38-41,45,52H,4-6,12,16,20,23-28,30H2,1-3H3,(H2,51,63)(H,53,64)(H,54,59)(H,55,60)(H,56,65)(H,61,62)(H,68,69,70)/t33?,38-,39-,40-,41-,45-/m0/s1
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n/an/a 0.300n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Evaluated in vitro for its binding affinity towards cholecystokinin type B receptor of guinea pig cortex


J Med Chem 35: 2919-28 (1992)


Article DOI: 10.1021/jm00094a001
BindingDB Entry DOI: 10.7270/Q2W66JRH
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (Human))
BDBM50004483
PNG
(CCK7 analogue | CHEMBL269355)
Show SMILES CCCC[C@H](NC(=O)CCc1ccc(OS(O)(=O)=O)cc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC(CCC)[C@H]1C(=O)N[C@@H](CC(O)=O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C50H64N8O13S/c1-4-6-16-38(54-42(59)23-20-31-18-21-35(22-19-31)71-72(68,69)70)47(64)53-30-43(60)55-39(27-34-29-52-37-17-11-10-15-36(34)37)50(67)58-25-24-33(12-5-2)45(58)48(65)56-40(28-44(61)62)49(66)57(3)41(46(51)63)26-32-13-8-7-9-14-32/h7-11,13-15,17-19,21-22,29,33,38-41,45,52H,4-6,12,16,20,23-28,30H2,1-3H3,(H2,51,63)(H,53,64)(H,54,59)(H,55,60)(H,56,65)(H,61,62)(H,68,69,70)/t33?,38-,39-,40-,41-,45-/m0/s1
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n/an/a 4.20n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Evaluated in vitro for its binding affinity towards cholecystokinin type A receptor of guinea pig pancreas


J Med Chem 35: 2919-28 (1992)


Article DOI: 10.1021/jm00094a001
BindingDB Entry DOI: 10.7270/Q2W66JRH
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (Human))
BDBM50004483
PNG
(CCK7 analogue | CHEMBL269355)
Show SMILES CCCC[C@H](NC(=O)CCc1ccc(OS(O)(=O)=O)cc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC(CCC)[C@H]1C(=O)N[C@@H](CC(O)=O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C50H64N8O13S/c1-4-6-16-38(54-42(59)23-20-31-18-21-35(22-19-31)71-72(68,69)70)47(64)53-30-43(60)55-39(27-34-29-52-37-17-11-10-15-36(34)37)50(67)58-25-24-33(12-5-2)45(58)48(65)56-40(28-44(61)62)49(66)57(3)41(46(51)63)26-32-13-8-7-9-14-32/h7-11,13-15,17-19,21-22,29,33,38-41,45,52H,4-6,12,16,20,23-28,30H2,1-3H3,(H2,51,63)(H,53,64)(H,54,59)(H,55,60)(H,56,65)(H,61,62)(H,68,69,70)/t33?,38-,39-,40-,41-,45-/m0/s1
PDB
MMDB

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n/an/an/an/a 1.30n/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Dissociation rate constant of compound for wild type Escherichia coli dihydrofolate reductase


J Med Chem 35: 2919-28 (1992)


Article DOI: 10.1021/jm00094a001
BindingDB Entry DOI: 10.7270/Q2W66JRH
More data for this
Ligand-Target Pair