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Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Cholecystokinin receptor' and Ligand = 'BDBM50004482'   
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))
BDBM50004482
PNG
(CCK7 analogue | CHEMBL263742 | N-(1-Carbamoyl-2-ph...)
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)N[C@@H](CCCC)C(=O)N[C@@H](CC(O)=O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C48H62N8O13S/c1-4-6-16-36(52-41(57)24-21-30-19-22-33(23-20-30)69-70(66,67)68)45(62)51-29-42(58)53-38(26-32-28-50-35-18-12-11-15-34(32)35)47(64)54-37(17-7-5-2)46(63)55-39(27-43(59)60)48(65)56(3)40(44(49)61)25-31-13-9-8-10-14-31/h8-15,18-20,22-23,28,36-40,50H,4-7,16-17,21,24-27,29H2,1-3H3,(H2,49,61)(H,51,62)(H,52,57)(H,53,58)(H,54,64)(H,55,63)(H,59,60)(H,66,67,68)/t36-,37-,38-,39-,40-/m0/s1
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PubMed
n/an/a 0.990n/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))
BDBM50004482
PNG
(CCK7 analogue | CHEMBL263742 | N-(1-Carbamoyl-2-ph...)
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)N[C@@H](CCCC)C(=O)N[C@@H](CC(O)=O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C48H62N8O13S/c1-4-6-16-36(52-41(57)24-21-30-19-22-33(23-20-30)69-70(66,67)68)45(62)51-29-42(58)53-38(26-32-28-50-35-18-12-11-15-34(32)35)47(64)54-37(17-7-5-2)46(63)55-39(27-43(59)60)48(65)56(3)40(44(49)61)25-31-13-9-8-10-14-31/h8-15,18-20,22-23,28,36-40,50H,4-7,16-17,21,24-27,29H2,1-3H3,(H2,49,61)(H,51,62)(H,52,57)(H,53,58)(H,54,64)(H,55,63)(H,59,60)(H,66,67,68)/t36-,37-,38-,39-,40-/m0/s1
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n/an/a 10n/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))
BDBM50004482
PNG
(CCK7 analogue | CHEMBL263742 | N-(1-Carbamoyl-2-ph...)
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)N[C@@H](CCCC)C(=O)N[C@@H](CC(O)=O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C48H62N8O13S/c1-4-6-16-36(52-41(57)24-21-30-19-22-33(23-20-30)69-70(66,67)68)45(62)51-29-42(58)53-38(26-32-28-50-35-18-12-11-15-34(32)35)47(64)54-37(17-7-5-2)46(63)55-39(27-43(59)60)48(65)56(3)40(44(49)61)25-31-13-9-8-10-14-31/h8-15,18-20,22-23,28,36-40,50H,4-7,16-17,21,24-27,29H2,1-3H3,(H2,49,61)(H,51,62)(H,52,57)(H,53,58)(H,54,64)(H,55,63)(H,59,60)(H,66,67,68)/t36-,37-,38-,39-,40-/m0/s1
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n/an/an/an/a 0.320n/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Thermodynamic dissociation constant of compound for mutant T46A E. 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