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Compile Data Set for Download or QSAR

Found 15 hits Enz. Inhib. hit(s) with Target = 'Cholecystokinin receptor' and Ligand = 'BDBM50170765'   
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


(RAT)
BDBM50170765
PNG
(CHEMBL363916 | [(S)-1-((4aS,5R)-2-Benzyl-1-mercapt...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]1CCCN2C(S)N(Cc3ccccc3)C(=O)C[C@@H]12
Show InChI InChI=1S/C31H39N5O4S/c1-31(2,3)40-29(39)34-25(16-21-18-32-23-13-8-7-12-22(21)23)28(38)33-24-14-9-15-35-26(24)17-27(37)36(30(35)41)19-20-10-5-4-6-11-20/h4-8,10-13,18,24-26,30,32,41H,9,14-17,19H2,1-3H3,(H,33,38)(H,34,39)/t24-,25+,26+,30?/m1/s1
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n/an/a 0.0900n/an/an/an/an/an/a



Instituto de Química Médica (CSIC)

Curated by ChEMBL


Assay Description
Inhibition of 71 pM [125I]BH-(Thr,Nle)CCK-9 binding to rat cholecystokinin 1 receptor


J Med Chem 48: 4842-50 (2005)


Article DOI: 10.1021/jm0501127
BindingDB Entry DOI: 10.7270/Q2WQ03BN
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(RAT)
BDBM50170765
PNG
(CHEMBL363916 | [(S)-1-((4aS,5R)-2-Benzyl-1-mercapt...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]1CCCN2C(S)N(Cc3ccccc3)C(=O)C[C@@H]12
Show InChI InChI=1S/C31H39N5O4S/c1-31(2,3)40-29(39)34-25(16-21-18-32-23-13-8-7-12-22(21)23)28(38)33-24-14-9-15-35-26(24)17-27(37)36(30(35)41)19-20-10-5-4-6-11-20/h4-8,10-13,18,24-26,30,32,41H,9,14-17,19H2,1-3H3,(H,33,38)(H,34,39)/t24-,25+,26+,30?/m1/s1
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n/an/a 2.83n/an/an/an/an/an/a



Instituto de Química Médica (CSIC)

Curated by ChEMBL


Assay Description
Inhibition of 71 pM [125I]BH-(Thr,Nle)CCK-9 binding to rat cholecystokinin 1 receptor


J Med Chem 48: 4842-50 (2005)


Article DOI: 10.1021/jm0501127
BindingDB Entry DOI: 10.7270/Q2WQ03BN
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (Human))
BDBM50170765
PNG
(CHEMBL363916 | [(S)-1-((4aS,5R)-2-Benzyl-1-mercapt...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]1CCCN2C(S)N(Cc3ccccc3)C(=O)C[C@@H]12
Show InChI InChI=1S/C31H39N5O4S/c1-31(2,3)40-29(39)34-25(16-21-18-32-23-13-8-7-12-22(21)23)28(38)33-24-14-9-15-35-26(24)17-27(37)36(30(35)41)19-20-10-5-4-6-11-20/h4-8,10-13,18,24-26,30,32,41H,9,14-17,19H2,1-3H3,(H,33,38)(H,34,39)/t24-,25+,26+,30?/m1/s1
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n/an/a 3.80n/an/an/an/an/an/a



Instituto de Química Médica (CSIC)

Curated by ChEMBL


Assay Description
Inhibition of CCK binding to Cos-7 cells expressing human cholecystokinin 1 receptor


J Med Chem 48: 4842-50 (2005)


Article DOI: 10.1021/jm0501127
BindingDB Entry DOI: 10.7270/Q2WQ03BN
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (Human))
BDBM50170765
PNG
(CHEMBL363916 | [(S)-1-((4aS,5R)-2-Benzyl-1-mercapt...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]1CCCN2C(S)N(Cc3ccccc3)C(=O)C[C@@H]12
Show InChI InChI=1S/C31H39N5O4S/c1-31(2,3)40-29(39)34-25(16-21-18-32-23-13-8-7-12-22(21)23)28(38)33-24-14-9-15-35-26(24)17-27(37)36(30(35)41)19-20-10-5-4-6-11-20/h4-8,10-13,18,24-26,30,32,41H,9,14-17,19H2,1-3H3,(H,33,38)(H,34,39)/t24-,25+,26+,30?/m1/s1
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n/an/a 5.70n/an/an/an/an/an/a



Instituto de Química Médica (CSIC)

Curated by ChEMBL


Assay Description
Inhibition of CCK-Induced inositol phosphate in Cos-7 cells expressing mutant CCK1R (S348A)


J Med Chem 48: 4842-50 (2005)


Article DOI: 10.1021/jm0501127
BindingDB Entry DOI: 10.7270/Q2WQ03BN
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (Human))
BDBM50170765
PNG
(CHEMBL363916 | [(S)-1-((4aS,5R)-2-Benzyl-1-mercapt...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]1CCCN2C(S)N(Cc3ccccc3)C(=O)C[C@@H]12
Show InChI InChI=1S/C31H39N5O4S/c1-31(2,3)40-29(39)34-25(16-21-18-32-23-13-8-7-12-22(21)23)28(38)33-24-14-9-15-35-26(24)17-27(37)36(30(35)41)19-20-10-5-4-6-11-20/h4-8,10-13,18,24-26,30,32,41H,9,14-17,19H2,1-3H3,(H,33,38)(H,34,39)/t24-,25+,26+,30?/m1/s1
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n/an/a 5.80n/an/an/an/an/an/a



Instituto de Química Médica (CSIC)

Curated by ChEMBL


Assay Description
Inhibition of CCK-Induced inositol phosphate in Cos-7 cells expressing mutant CCK1R (M195L)


J Med Chem 48: 4842-50 (2005)


Article DOI: 10.1021/jm0501127
BindingDB Entry DOI: 10.7270/Q2WQ03BN
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (Human))
BDBM50170765
PNG
(CHEMBL363916 | [(S)-1-((4aS,5R)-2-Benzyl-1-mercapt...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]1CCCN2C(S)N(Cc3ccccc3)C(=O)C[C@@H]12
Show InChI InChI=1S/C31H39N5O4S/c1-31(2,3)40-29(39)34-25(16-21-18-32-23-13-8-7-12-22(21)23)28(38)33-24-14-9-15-35-26(24)17-27(37)36(30(35)41)19-20-10-5-4-6-11-20/h4-8,10-13,18,24-26,30,32,41H,9,14-17,19H2,1-3H3,(H,33,38)(H,34,39)/t24-,25+,26+,30?/m1/s1
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n/an/a 7.30n/an/an/an/an/an/a



Instituto de Química Médica (CSIC)

Curated by ChEMBL


Assay Description
Inhibition of CCK-Induced inositol phosphate production in Cos-7 cells expressing human CCK1R


J Med Chem 48: 4842-50 (2005)


Article DOI: 10.1021/jm0501127
BindingDB Entry DOI: 10.7270/Q2WQ03BN
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (Human))
BDBM50170765
PNG
(CHEMBL363916 | [(S)-1-((4aS,5R)-2-Benzyl-1-mercapt...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]1CCCN2C(S)N(Cc3ccccc3)C(=O)C[C@@H]12
Show InChI InChI=1S/C31H39N5O4S/c1-31(2,3)40-29(39)34-25(16-21-18-32-23-13-8-7-12-22(21)23)28(38)33-24-14-9-15-35-26(24)17-27(37)36(30(35)41)19-20-10-5-4-6-11-20/h4-8,10-13,18,24-26,30,32,41H,9,14-17,19H2,1-3H3,(H,33,38)(H,34,39)/t24-,25+,26+,30?/m1/s1
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n/an/a 11.8n/an/an/an/an/an/a



Instituto de Química Médica (CSIC)

Curated by ChEMBL


Assay Description
Inhibition of CCK-Induced inositol phosphate in Cos-7 cells expressing mutant CCK1R (R197M)


J Med Chem 48: 4842-50 (2005)


Article DOI: 10.1021/jm0501127
BindingDB Entry DOI: 10.7270/Q2WQ03BN
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (Human))
BDBM50170765
PNG
(CHEMBL363916 | [(S)-1-((4aS,5R)-2-Benzyl-1-mercapt...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]1CCCN2C(S)N(Cc3ccccc3)C(=O)C[C@@H]12
Show InChI InChI=1S/C31H39N5O4S/c1-31(2,3)40-29(39)34-25(16-21-18-32-23-13-8-7-12-22(21)23)28(38)33-24-14-9-15-35-26(24)17-27(37)36(30(35)41)19-20-10-5-4-6-11-20/h4-8,10-13,18,24-26,30,32,41H,9,14-17,19H2,1-3H3,(H,33,38)(H,34,39)/t24-,25+,26+,30?/m1/s1
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n/an/a 27.5n/an/an/an/an/an/a



Instituto de Química Médica (CSIC)

Curated by ChEMBL


Assay Description
Inhibition of CCK-Induced inositol phosphate in Cos-7 cells expressing mutant CCK1R (S342A)


J Med Chem 48: 4842-50 (2005)


Article DOI: 10.1021/jm0501127
BindingDB Entry DOI: 10.7270/Q2WQ03BN
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (Human))
BDBM50170765
PNG
(CHEMBL363916 | [(S)-1-((4aS,5R)-2-Benzyl-1-mercapt...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]1CCCN2C(S)N(Cc3ccccc3)C(=O)C[C@@H]12
Show InChI InChI=1S/C31H39N5O4S/c1-31(2,3)40-29(39)34-25(16-21-18-32-23-13-8-7-12-22(21)23)28(38)33-24-14-9-15-35-26(24)17-27(37)36(30(35)41)19-20-10-5-4-6-11-20/h4-8,10-13,18,24-26,30,32,41H,9,14-17,19H2,1-3H3,(H,33,38)(H,34,39)/t24-,25+,26+,30?/m1/s1
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n/an/a 28.4n/an/an/an/an/an/a



Instituto de Química Médica (CSIC)

Curated by ChEMBL


Assay Description
Inhibition of CCK-Induced inositol phosphate in Cos-7 cells expressing mutant CCK1R (T117A)


J Med Chem 48: 4842-50 (2005)


Article DOI: 10.1021/jm0501127
BindingDB Entry DOI: 10.7270/Q2WQ03BN
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (Human))
BDBM50170765
PNG
(CHEMBL363916 | [(S)-1-((4aS,5R)-2-Benzyl-1-mercapt...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]1CCCN2C(S)N(Cc3ccccc3)C(=O)C[C@@H]12
Show InChI InChI=1S/C31H39N5O4S/c1-31(2,3)40-29(39)34-25(16-21-18-32-23-13-8-7-12-22(21)23)28(38)33-24-14-9-15-35-26(24)17-27(37)36(30(35)41)19-20-10-5-4-6-11-20/h4-8,10-13,18,24-26,30,32,41H,9,14-17,19H2,1-3H3,(H,33,38)(H,34,39)/t24-,25+,26+,30?/m1/s1
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n/an/a 31.5n/an/an/an/an/an/a



Instituto de Química Médica (CSIC)

Curated by ChEMBL


Assay Description
Inhibition of CCK-induced inositol phosphate in Cos-7 cells expressing mutant CCK1R (F107A)


J Med Chem 48: 4842-50 (2005)


Article DOI: 10.1021/jm0501127
BindingDB Entry DOI: 10.7270/Q2WQ03BN
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (Human))
BDBM50170765
PNG
(CHEMBL363916 | [(S)-1-((4aS,5R)-2-Benzyl-1-mercapt...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]1CCCN2C(S)N(Cc3ccccc3)C(=O)C[C@@H]12
Show InChI InChI=1S/C31H39N5O4S/c1-31(2,3)40-29(39)34-25(16-21-18-32-23-13-8-7-12-22(21)23)28(38)33-24-14-9-15-35-26(24)17-27(37)36(30(35)41)19-20-10-5-4-6-11-20/h4-8,10-13,18,24-26,30,32,41H,9,14-17,19H2,1-3H3,(H,33,38)(H,34,39)/t24-,25+,26+,30?/m1/s1
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n/an/a 129n/an/an/an/an/an/a



Instituto de Química Médica (CSIC)

Curated by ChEMBL


Assay Description
Inhibition of CCK-induced inositol phosphate in Cos-7 cells expressing mutant CCK1R (I329A)


J Med Chem 48: 4842-50 (2005)


Article DOI: 10.1021/jm0501127
BindingDB Entry DOI: 10.7270/Q2WQ03BN
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (Human))
BDBM50170765
PNG
(CHEMBL363916 | [(S)-1-((4aS,5R)-2-Benzyl-1-mercapt...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]1CCCN2C(S)N(Cc3ccccc3)C(=O)C[C@@H]12
Show InChI InChI=1S/C31H39N5O4S/c1-31(2,3)40-29(39)34-25(16-21-18-32-23-13-8-7-12-22(21)23)28(38)33-24-14-9-15-35-26(24)17-27(37)36(30(35)41)19-20-10-5-4-6-11-20/h4-8,10-13,18,24-26,30,32,41H,9,14-17,19H2,1-3H3,(H,33,38)(H,34,39)/t24-,25+,26+,30?/m1/s1
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n/an/a 183n/an/an/an/an/an/a



Instituto de Química Médica (CSIC)

Curated by ChEMBL


Assay Description
Inhibition of CCK-Induced inositol phosphate in Cos-7 cells expressing mutant CCK1R (I329F)


J Med Chem 48: 4842-50 (2005)


Article DOI: 10.1021/jm0501127
BindingDB Entry DOI: 10.7270/Q2WQ03BN
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (Human))
BDBM50170765
PNG
(CHEMBL363916 | [(S)-1-((4aS,5R)-2-Benzyl-1-mercapt...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]1CCCN2C(S)N(Cc3ccccc3)C(=O)C[C@@H]12
Show InChI InChI=1S/C31H39N5O4S/c1-31(2,3)40-29(39)34-25(16-21-18-32-23-13-8-7-12-22(21)23)28(38)33-24-14-9-15-35-26(24)17-27(37)36(30(35)41)19-20-10-5-4-6-11-20/h4-8,10-13,18,24-26,30,32,41H,9,14-17,19H2,1-3H3,(H,33,38)(H,34,39)/t24-,25+,26+,30?/m1/s1
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n/an/a 831n/an/an/an/an/an/a



Instituto de Química Médica (CSIC)

Curated by ChEMBL


Assay Description
Inhibition of CCK-Induced inositol phosphate in Cos-7 cells expressing mutant CCK1R (I352A)


J Med Chem 48: 4842-50 (2005)


Article DOI: 10.1021/jm0501127
BindingDB Entry DOI: 10.7270/Q2WQ03BN
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (Human))
BDBM50170765
PNG
(CHEMBL363916 | [(S)-1-((4aS,5R)-2-Benzyl-1-mercapt...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]1CCCN2C(S)N(Cc3ccccc3)C(=O)C[C@@H]12
Show InChI InChI=1S/C31H39N5O4S/c1-31(2,3)40-29(39)34-25(16-21-18-32-23-13-8-7-12-22(21)23)28(38)33-24-14-9-15-35-26(24)17-27(37)36(30(35)41)19-20-10-5-4-6-11-20/h4-8,10-13,18,24-26,30,32,41H,9,14-17,19H2,1-3H3,(H,33,38)(H,34,39)/t24-,25+,26+,30?/m1/s1
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n/an/a 2.06E+3n/an/an/an/an/an/a



Instituto de Química Médica (CSIC)

Curated by ChEMBL


Assay Description
Inhibition of CCK-Induced inositol phosphate in Cos-7 cells expressing mutant CCK1R (R336M)


J Med Chem 48: 4842-50 (2005)


Article DOI: 10.1021/jm0501127
BindingDB Entry DOI: 10.7270/Q2WQ03BN
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (Human))
BDBM50170765
PNG
(CHEMBL363916 | [(S)-1-((4aS,5R)-2-Benzyl-1-mercapt...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]1CCCN2C(S)N(Cc3ccccc3)C(=O)C[C@@H]12
Show InChI InChI=1S/C31H39N5O4S/c1-31(2,3)40-29(39)34-25(16-21-18-32-23-13-8-7-12-22(21)23)28(38)33-24-14-9-15-35-26(24)17-27(37)36(30(35)41)19-20-10-5-4-6-11-20/h4-8,10-13,18,24-26,30,32,41H,9,14-17,19H2,1-3H3,(H,33,38)(H,34,39)/t24-,25+,26+,30?/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Instituto de Química Médica (CSIC)

Curated by ChEMBL


Assay Description
Inhibition of CCK binding to Cos-7 cells expressing human cholecystokinin 2 receptor


J Med Chem 48: 4842-50 (2005)


Article DOI: 10.1021/jm0501127
BindingDB Entry DOI: 10.7270/Q2WQ03BN
More data for this
Ligand-Target Pair