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Compile Data Set for Download or QSAR

Found 19 hits Enz. Inhib. hit(s) with Target = 'Cholecystokinin receptor type A' and Ligand = 'BDBM50074832'   
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 type A


(Homo sapiens (Human))
BDBM50074832
PNG
(CHEMBL156605)
Show SMILES O=C(CN1c2ccccc2N(c2ccccc2)C(=O)C(NC(=O)Nc2ccccc2)C1=O)Nc1ccccc1
Show InChI InChI=1S/C30H25N5O4/c36-26(31-21-12-4-1-5-13-21)20-34-24-18-10-11-19-25(24)35(23-16-8-3-9-17-23)29(38)27(28(34)37)33-30(39)32-22-14-6-2-7-15-22/h1-19,27H,20H2,(H,31,36)(H2,32,33,39)
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n/an/a 6.30n/an/an/an/an/an/a



Mayo Clinic

Curated by ChEMBL


Assay Description
Displacement of [125I]BDZ2 from CCK2R TM7 (unknown origin) containing L7.39H chimeric mutant expressed in CHO cells


Bioorg Med Chem Lett 25: 1849-55 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.051
BindingDB Entry DOI: 10.7270/Q2SJ1NB0
More data for this
Ligand-Target Pair
Cholecystokinin receptor type A


(Homo sapiens (Human))
BDBM50074832
PNG
(CHEMBL156605)
Show SMILES O=C(CN1c2ccccc2N(c2ccccc2)C(=O)C(NC(=O)Nc2ccccc2)C1=O)Nc1ccccc1
Show InChI InChI=1S/C30H25N5O4/c36-26(31-21-12-4-1-5-13-21)20-34-24-18-10-11-19-25(24)35(23-16-8-3-9-17-23)29(38)27(28(34)37)33-30(39)32-22-14-6-2-7-15-22/h1-19,27H,20H2,(H,31,36)(H2,32,33,39)
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n/an/a 12n/an/an/an/an/an/a



Mayo Clinic

Curated by ChEMBL


Assay Description
Displacement of [125I]CCK from CCK2R TM7 (unknown origin) containing L7.39H chimeric mutant expressed in CHO cells


Bioorg Med Chem Lett 25: 1849-55 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.051
BindingDB Entry DOI: 10.7270/Q2SJ1NB0
More data for this
Ligand-Target Pair
Cholecystokinin receptor type A


(Homo sapiens (Human))
BDBM50074832
PNG
(CHEMBL156605)
Show SMILES O=C(CN1c2ccccc2N(c2ccccc2)C(=O)C(NC(=O)Nc2ccccc2)C1=O)Nc1ccccc1
Show InChI InChI=1S/C30H25N5O4/c36-26(31-21-12-4-1-5-13-21)20-34-24-18-10-11-19-25(24)35(23-16-8-3-9-17-23)29(38)27(28(34)37)33-30(39)32-22-14-6-2-7-15-22/h1-19,27H,20H2,(H,31,36)(H2,32,33,39)
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n/an/a 33n/an/an/an/an/an/a



Mayo Clinic

Curated by ChEMBL


Assay Description
Displacement of [125I]BDZ2 from CCK2R TM6 (unknown origin) containing 16.51V, F6.52Y chimeric mutant expressed in CHO cells


Bioorg Med Chem Lett 25: 1849-55 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.051
BindingDB Entry DOI: 10.7270/Q2SJ1NB0
More data for this
Ligand-Target Pair
Cholecystokinin receptor type A


(Homo sapiens (Human))
BDBM50074832
PNG
(CHEMBL156605)
Show SMILES O=C(CN1c2ccccc2N(c2ccccc2)C(=O)C(NC(=O)Nc2ccccc2)C1=O)Nc1ccccc1
Show InChI InChI=1S/C30H25N5O4/c36-26(31-21-12-4-1-5-13-21)20-34-24-18-10-11-19-25(24)35(23-16-8-3-9-17-23)29(38)27(28(34)37)33-30(39)32-22-14-6-2-7-15-22/h1-19,27H,20H2,(H,31,36)(H2,32,33,39)
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n/an/a 51n/an/an/an/an/an/a



Mayo Clinic

Curated by ChEMBL


Assay Description
Displacement of [125I]CCK from CCK2R TM3 (unknown origin) containing T3.28V, T3.29S chimeric mutant expressed in CHO cells


Bioorg Med Chem Lett 25: 1849-55 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.051
BindingDB Entry DOI: 10.7270/Q2SJ1NB0
More data for this
Ligand-Target Pair
Cholecystokinin receptor type A


(Homo sapiens (Human))
BDBM50074832
PNG
(CHEMBL156605)
Show SMILES O=C(CN1c2ccccc2N(c2ccccc2)C(=O)C(NC(=O)Nc2ccccc2)C1=O)Nc1ccccc1
Show InChI InChI=1S/C30H25N5O4/c36-26(31-21-12-4-1-5-13-21)20-34-24-18-10-11-19-25(24)35(23-16-8-3-9-17-23)29(38)27(28(34)37)33-30(39)32-22-14-6-2-7-15-22/h1-19,27H,20H2,(H,31,36)(H2,32,33,39)
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n/an/a 68n/an/an/an/an/an/a



Mayo Clinic

Curated by ChEMBL


Assay Description
Displacement of [125I]CCK from CCK2R TM6 (unknown origin) containing 16.51V, F6.52Y chimeric mutant expressed in CHO cells


Bioorg Med Chem Lett 25: 1849-55 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.051
BindingDB Entry DOI: 10.7270/Q2SJ1NB0
More data for this
Ligand-Target Pair
Cholecystokinin receptor type A


(Homo sapiens (Human))
BDBM50074832
PNG
(CHEMBL156605)
Show SMILES O=C(CN1c2ccccc2N(c2ccccc2)C(=O)C(NC(=O)Nc2ccccc2)C1=O)Nc1ccccc1
Show InChI InChI=1S/C30H25N5O4/c36-26(31-21-12-4-1-5-13-21)20-34-24-18-10-11-19-25(24)35(23-16-8-3-9-17-23)29(38)27(28(34)37)33-30(39)32-22-14-6-2-7-15-22/h1-19,27H,20H2,(H,31,36)(H2,32,33,39)
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n/an/a 128n/an/an/an/an/an/a



Mayo Clinic

Curated by ChEMBL


Assay Description
Displacement of [125I]CCK from CCK1R TM2 (unknown origin) containing N2.61T chimeric mutant expressed in CHO cells


Bioorg Med Chem Lett 25: 1849-55 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.051
BindingDB Entry DOI: 10.7270/Q2SJ1NB0
More data for this
Ligand-Target Pair
Cholecystokinin receptor type A


(Homo sapiens (Human))
BDBM50074832
PNG
(CHEMBL156605)
Show SMILES O=C(CN1c2ccccc2N(c2ccccc2)C(=O)C(NC(=O)Nc2ccccc2)C1=O)Nc1ccccc1
Show InChI InChI=1S/C30H25N5O4/c36-26(31-21-12-4-1-5-13-21)20-34-24-18-10-11-19-25(24)35(23-16-8-3-9-17-23)29(38)27(28(34)37)33-30(39)32-22-14-6-2-7-15-22/h1-19,27H,20H2,(H,31,36)(H2,32,33,39)
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n/an/a 135n/an/an/an/an/an/a



Mayo Clinic

Curated by ChEMBL


Assay Description
Displacement of [125I]BDZ2 from CCK2R TM3 (unknown origin) containing T3.28V, T3.29S chimeric mutant expressed in CHO cells


Bioorg Med Chem Lett 25: 1849-55 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.051
BindingDB Entry DOI: 10.7270/Q2SJ1NB0
More data for this
Ligand-Target Pair
Cholecystokinin receptor type A


(Homo sapiens (Human))
BDBM50074832
PNG
(CHEMBL156605)
Show SMILES O=C(CN1c2ccccc2N(c2ccccc2)C(=O)C(NC(=O)Nc2ccccc2)C1=O)Nc1ccccc1
Show InChI InChI=1S/C30H25N5O4/c36-26(31-21-12-4-1-5-13-21)20-34-24-18-10-11-19-25(24)35(23-16-8-3-9-17-23)29(38)27(28(34)37)33-30(39)32-22-14-6-2-7-15-22/h1-19,27H,20H2,(H,31,36)(H2,32,33,39)
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n/an/a 188n/an/an/an/an/an/a



Mayo Clinic

Curated by ChEMBL


Assay Description
Displacement of [125I]CCK from CCK2R TM2 (unknown origin) containing N2.61T chimeric mutant expressed in CHO cells


Bioorg Med Chem Lett 25: 1849-55 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.051
BindingDB Entry DOI: 10.7270/Q2SJ1NB0
More data for this
Ligand-Target Pair
Cholecystokinin receptor type A


(Homo sapiens (Human))
BDBM50074832
PNG
(CHEMBL156605)
Show SMILES O=C(CN1c2ccccc2N(c2ccccc2)C(=O)C(NC(=O)Nc2ccccc2)C1=O)Nc1ccccc1
Show InChI InChI=1S/C30H25N5O4/c36-26(31-21-12-4-1-5-13-21)20-34-24-18-10-11-19-25(24)35(23-16-8-3-9-17-23)29(38)27(28(34)37)33-30(39)32-22-14-6-2-7-15-22/h1-19,27H,20H2,(H,31,36)(H2,32,33,39)
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n/an/a 259n/an/an/an/an/an/a



Mayo Clinic

Curated by ChEMBL


Assay Description
Displacement of [125I]BDZ1 from CCK1R TM3 (unknown origin) containing T3.28V, T3.29S chimeric mutant expressed in CHO cells


Bioorg Med Chem Lett 25: 1849-55 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.051
BindingDB Entry DOI: 10.7270/Q2SJ1NB0
More data for this
Ligand-Target Pair
Cholecystokinin receptor type A


(Homo sapiens (Human))
BDBM50074832
PNG
(CHEMBL156605)
Show SMILES O=C(CN1c2ccccc2N(c2ccccc2)C(=O)C(NC(=O)Nc2ccccc2)C1=O)Nc1ccccc1
Show InChI InChI=1S/C30H25N5O4/c36-26(31-21-12-4-1-5-13-21)20-34-24-18-10-11-19-25(24)35(23-16-8-3-9-17-23)29(38)27(28(34)37)33-30(39)32-22-14-6-2-7-15-22/h1-19,27H,20H2,(H,31,36)(H2,32,33,39)
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n/an/a 303n/an/an/an/an/an/a



Mayo Clinic

Curated by ChEMBL


Assay Description
Displacement of [125I]CCK from CCK1R TM7 (unknown origin) containing L7.39H chimeric mutant expressed in CHO cells


Bioorg Med Chem Lett 25: 1849-55 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.051
BindingDB Entry DOI: 10.7270/Q2SJ1NB0
More data for this
Ligand-Target Pair
Cholecystokinin receptor type A


(Homo sapiens (Human))
BDBM50074832
PNG
(CHEMBL156605)
Show SMILES O=C(CN1c2ccccc2N(c2ccccc2)C(=O)C(NC(=O)Nc2ccccc2)C1=O)Nc1ccccc1
Show InChI InChI=1S/C30H25N5O4/c36-26(31-21-12-4-1-5-13-21)20-34-24-18-10-11-19-25(24)35(23-16-8-3-9-17-23)29(38)27(28(34)37)33-30(39)32-22-14-6-2-7-15-22/h1-19,27H,20H2,(H,31,36)(H2,32,33,39)
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n/an/a 317n/an/an/an/an/an/a



Mayo Clinic

Curated by ChEMBL


Assay Description
Displacement of [125I]CCK from CCK1R TM6 (unknown origin) containing 16.51V, F6.52Y chimeric mutant expressed in CHO cells


Bioorg Med Chem Lett 25: 1849-55 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.051
BindingDB Entry DOI: 10.7270/Q2SJ1NB0
More data for this
Ligand-Target Pair
Cholecystokinin receptor type A


(Homo sapiens (Human))
BDBM50074832
PNG
(CHEMBL156605)
Show SMILES O=C(CN1c2ccccc2N(c2ccccc2)C(=O)C(NC(=O)Nc2ccccc2)C1=O)Nc1ccccc1
Show InChI InChI=1S/C30H25N5O4/c36-26(31-21-12-4-1-5-13-21)20-34-24-18-10-11-19-25(24)35(23-16-8-3-9-17-23)29(38)27(28(34)37)33-30(39)32-22-14-6-2-7-15-22/h1-19,27H,20H2,(H,31,36)(H2,32,33,39)
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n/an/a 505n/an/an/an/an/an/a



Mayo Clinic

Curated by ChEMBL


Assay Description
Displacement of [125I]BDZ1 from CCK1R TM7 (unknown origin) containing L7.39H chimeric mutant expressed in CHO cells


Bioorg Med Chem Lett 25: 1849-55 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.051
BindingDB Entry DOI: 10.7270/Q2SJ1NB0
More data for this
Ligand-Target Pair
Cholecystokinin receptor type A


(Homo sapiens (Human))
BDBM50074832
PNG
(CHEMBL156605)
Show SMILES O=C(CN1c2ccccc2N(c2ccccc2)C(=O)C(NC(=O)Nc2ccccc2)C1=O)Nc1ccccc1
Show InChI InChI=1S/C30H25N5O4/c36-26(31-21-12-4-1-5-13-21)20-34-24-18-10-11-19-25(24)35(23-16-8-3-9-17-23)29(38)27(28(34)37)33-30(39)32-22-14-6-2-7-15-22/h1-19,27H,20H2,(H,31,36)(H2,32,33,39)
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n/an/a 541n/an/an/an/an/an/a



Mayo Clinic

Curated by ChEMBL


Assay Description
Displacement of [125I]CCK from CCK1R (unknown origin) expressed in CHO cells


Bioorg Med Chem Lett 25: 1849-55 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.051
BindingDB Entry DOI: 10.7270/Q2SJ1NB0
More data for this
Ligand-Target Pair
Cholecystokinin receptor type A


(Homo sapiens (Human))
BDBM50074832
PNG
(CHEMBL156605)
Show SMILES O=C(CN1c2ccccc2N(c2ccccc2)C(=O)C(NC(=O)Nc2ccccc2)C1=O)Nc1ccccc1
Show InChI InChI=1S/C30H25N5O4/c36-26(31-21-12-4-1-5-13-21)20-34-24-18-10-11-19-25(24)35(23-16-8-3-9-17-23)29(38)27(28(34)37)33-30(39)32-22-14-6-2-7-15-22/h1-19,27H,20H2,(H,31,36)(H2,32,33,39)
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n/an/a 1.00E+3n/an/an/an/an/an/a



Mayo Clinic

Curated by ChEMBL


Assay Description
Displacement of [125I]CCK from CCK1R TM3 (unknown origin) containing T3.28V, T3.29S chimeric mutant expressed in CHO cells


Bioorg Med Chem Lett 25: 1849-55 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.051
BindingDB Entry DOI: 10.7270/Q2SJ1NB0
More data for this
Ligand-Target Pair
Cholecystokinin receptor type A


(Homo sapiens (Human))
BDBM50074832
PNG
(CHEMBL156605)
Show SMILES O=C(CN1c2ccccc2N(c2ccccc2)C(=O)C(NC(=O)Nc2ccccc2)C1=O)Nc1ccccc1
Show InChI InChI=1S/C30H25N5O4/c36-26(31-21-12-4-1-5-13-21)20-34-24-18-10-11-19-25(24)35(23-16-8-3-9-17-23)29(38)27(28(34)37)33-30(39)32-22-14-6-2-7-15-22/h1-19,27H,20H2,(H,31,36)(H2,32,33,39)
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n/an/a>1.00E+3n/an/an/an/an/an/a



Mayo Clinic

Curated by ChEMBL


Assay Description
Displacement of [125I]BDZ1 from CCK1R TM6 (unknown origin) containing 16.51V, F6.52Y chimeric mutant expressed in CHO cells


Bioorg Med Chem Lett 25: 1849-55 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.051
BindingDB Entry DOI: 10.7270/Q2SJ1NB0
More data for this
Ligand-Target Pair
Cholecystokinin receptor type A


(Homo sapiens (Human))
BDBM50074832
PNG
(CHEMBL156605)
Show SMILES O=C(CN1c2ccccc2N(c2ccccc2)C(=O)C(NC(=O)Nc2ccccc2)C1=O)Nc1ccccc1
Show InChI InChI=1S/C30H25N5O4/c36-26(31-21-12-4-1-5-13-21)20-34-24-18-10-11-19-25(24)35(23-16-8-3-9-17-23)29(38)27(28(34)37)33-30(39)32-22-14-6-2-7-15-22/h1-19,27H,20H2,(H,31,36)(H2,32,33,39)
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n/an/an/an/a 0.0390n/an/an/an/a



Mayo Clinic

Curated by ChEMBL


Assay Description
Activity at CCK1R (unknown origin) expressed in CHO cells assessed as CCK EC50 measured as intracellular calcium responses at 1000 nM (Rvb = 7 to 14 ...


Bioorg Med Chem Lett 25: 1849-55 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.051
BindingDB Entry DOI: 10.7270/Q2SJ1NB0
More data for this
Ligand-Target Pair
Cholecystokinin receptor type A


(Homo sapiens (Human))
BDBM50074832
PNG
(CHEMBL156605)
Show SMILES O=C(CN1c2ccccc2N(c2ccccc2)C(=O)C(NC(=O)Nc2ccccc2)C1=O)Nc1ccccc1
Show InChI InChI=1S/C30H25N5O4/c36-26(31-21-12-4-1-5-13-21)20-34-24-18-10-11-19-25(24)35(23-16-8-3-9-17-23)29(38)27(28(34)37)33-30(39)32-22-14-6-2-7-15-22/h1-19,27H,20H2,(H,31,36)(H2,32,33,39)
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n/an/an/an/a 0.0140n/an/an/an/a



Mayo Clinic

Curated by ChEMBL


Assay Description
Activity at CCK1R (unknown origin) expressed in CHO cells assessed as CCK EC50 measured as intracellular calcium responses at 100 nM (Rvb = 7 to 14 p...


Bioorg Med Chem Lett 25: 1849-55 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.051
BindingDB Entry DOI: 10.7270/Q2SJ1NB0
More data for this
Ligand-Target Pair
Cholecystokinin receptor type A


(Homo sapiens (Human))
BDBM50074832
PNG
(CHEMBL156605)
Show SMILES O=C(CN1c2ccccc2N(c2ccccc2)C(=O)C(NC(=O)Nc2ccccc2)C1=O)Nc1ccccc1
Show InChI InChI=1S/C30H25N5O4/c36-26(31-21-12-4-1-5-13-21)20-34-24-18-10-11-19-25(24)35(23-16-8-3-9-17-23)29(38)27(28(34)37)33-30(39)32-22-14-6-2-7-15-22/h1-19,27H,20H2,(H,31,36)(H2,32,33,39)
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n/an/an/an/a 0.0190n/an/an/an/a



Mayo Clinic

Curated by ChEMBL


Assay Description
Activity at CCK1R (unknown origin) expressed in CHO cells assessed as CCK EC50 measured as intracellular calcium responses at 10 nM (Rvb = 7 to 14 pM...


Bioorg Med Chem Lett 25: 1849-55 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.051
BindingDB Entry DOI: 10.7270/Q2SJ1NB0
More data for this
Ligand-Target Pair
Cholecystokinin receptor type A


(Homo sapiens (Human))
BDBM50074832
PNG
(CHEMBL156605)
Show SMILES O=C(CN1c2ccccc2N(c2ccccc2)C(=O)C(NC(=O)Nc2ccccc2)C1=O)Nc1ccccc1
Show InChI InChI=1S/C30H25N5O4/c36-26(31-21-12-4-1-5-13-21)20-34-24-18-10-11-19-25(24)35(23-16-8-3-9-17-23)29(38)27(28(34)37)33-30(39)32-22-14-6-2-7-15-22/h1-19,27H,20H2,(H,31,36)(H2,32,33,39)
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PubMed
n/an/an/an/a>1.00E+3n/an/an/an/a



Mayo Clinic

Curated by ChEMBL


Assay Description
Activity at CCK1R (unknown origin) expressed in CHO cells assessed as stimulation of intracellular calcium responses


Bioorg Med Chem Lett 25: 1849-55 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.051
BindingDB Entry DOI: 10.7270/Q2SJ1NB0
More data for this
Ligand-Target Pair