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Compile Data Set for Download or QSAR

Found 21 hits Enz. Inhib. hit(s) with all data for entry = 50028378   
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


(RAT)
BDBM50278373
PNG
(2(R)-{2-[(1H-Indole-2-carbonyl)-amino]-benzoylamin...)
Show SMILES CSCC[C@@H](NC(=O)c1ccccc1NC(=O)c1cc2ccccc2[nH]1)C(O)=O |r|
Show InChI InChI=1S/C21H21N3O4S/c1-29-11-10-17(21(27)28)24-19(25)14-7-3-5-9-16(14)23-20(26)18-12-13-6-2-4-8-15(13)22-18/h2-9,12,17,22H,10-11H2,1H3,(H,23,26)(H,24,25)(H,27,28)/t17-/m1/s1
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n/an/a 27n/an/an/an/an/an/a



University of Trieste

Curated by ChEMBL


Assay Description
Displacement of [125I]BH-CCK8 from CCK1 receptor in Sprague-Dawley rat pancreatic acinar cells


Bioorg Med Chem 17: 2336-50 (2009)


Article DOI: 10.1016/j.bmc.2009.02.012
BindingDB Entry DOI: 10.7270/Q27S7NNR
More data for this
Ligand-Target Pair
Cholecystokinin receptor type A


(RAT)
BDBM50278305
PNG
(2(R)-{2-[(1H-Indole-2-carbonyl)-amino]-benzoylamin...)
Show SMILES CC(C)C[C@@H](NC(=O)c1ccccc1NC(=O)c1cc2ccccc2[nH]1)C(O)=O |r|
Show InChI InChI=1S/C22H23N3O4/c1-13(2)11-19(22(28)29)25-20(26)15-8-4-6-10-17(15)24-21(27)18-12-14-7-3-5-9-16(14)23-18/h3-10,12-13,19,23H,11H2,1-2H3,(H,24,27)(H,25,26)(H,28,29)/t19-/m1/s1
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n/an/a 46n/an/an/an/an/an/a



University of Trieste

Curated by ChEMBL


Assay Description
Displacement of [125I]BH-CCK8 from CCK1 receptor in Sprague-Dawley rat pancreatic acinar cells


Bioorg Med Chem 17: 2336-50 (2009)


Article DOI: 10.1016/j.bmc.2009.02.012
BindingDB Entry DOI: 10.7270/Q27S7NNR
More data for this
Ligand-Target Pair
Cholecystokinin receptor type A


(RAT)
BDBM50278071
PNG
(2-(R,S)-{2-[(1H-Indole-2-carbonyl)-amino]-benzoyla...)
Show SMILES CSCCC(NC(=O)c1ccccc1NC(=O)c1cc2ccccc2[nH]1)C(O)=O
Show InChI InChI=1S/C21H21N3O4S/c1-29-11-10-17(21(27)28)24-19(25)14-7-3-5-9-16(14)23-20(26)18-12-13-6-2-4-8-15(13)22-18/h2-9,12,17,22H,10-11H2,1H3,(H,23,26)(H,24,25)(H,27,28)
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n/an/a 52n/an/an/an/an/an/a



University of Trieste

Curated by ChEMBL


Assay Description
Displacement of [125I]BH-CCK8 from CCK1 receptor in Sprague-Dawley rat pancreatic acinar cells


Bioorg Med Chem 17: 2336-50 (2009)


Article DOI: 10.1016/j.bmc.2009.02.012
BindingDB Entry DOI: 10.7270/Q27S7NNR
More data for this
Ligand-Target Pair
Cholecystokinin receptor type A


(RAT)
BDBM50278817
PNG
(2-(R,S)-{2-[(1H-Indole-2-carbonyl)-amino]-benzoyla...)
Show SMILES CC(C)CC(NC(=O)c1ccccc1NC(=O)c1cc2ccccc2[nH]1)C(O)=O
Show InChI InChI=1S/C22H23N3O4/c1-13(2)11-19(22(28)29)25-20(26)15-8-4-6-10-17(15)24-21(27)18-12-14-7-3-5-9-16(14)23-18/h3-10,12-13,19,23H,11H2,1-2H3,(H,24,27)(H,25,26)(H,28,29)
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n/an/a 83n/an/an/an/an/an/a



University of Trieste

Curated by ChEMBL


Assay Description
Displacement of [125I]BH-CCK8 from CCK1 receptor in Sprague-Dawley rat pancreatic acinar cells


Bioorg Med Chem 17: 2336-50 (2009)


Article DOI: 10.1016/j.bmc.2009.02.012
BindingDB Entry DOI: 10.7270/Q27S7NNR
More data for this
Ligand-Target Pair
Cholecystokinin receptor type A


(RAT)
BDBM50278072
PNG
(2-(R,S)-{2-[(1-Methyl-1H-indole-2-carbonyl)-amino]...)
Show SMILES CSCCC(NC(=O)c1ccccc1NC(=O)c1cc2ccccc2n1C)C(O)=O
Show InChI InChI=1S/C22H23N3O4S/c1-25-18-10-6-3-7-14(18)13-19(25)21(27)23-16-9-5-4-8-15(16)20(26)24-17(22(28)29)11-12-30-2/h3-10,13,17H,11-12H2,1-2H3,(H,23,27)(H,24,26)(H,28,29)
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n/an/a 92n/an/an/an/an/an/a



University of Trieste

Curated by ChEMBL


Assay Description
Displacement of [125I]BH-CCK8 from CCK1 receptor in Sprague-Dawley rat pancreatic acinar cells


Bioorg Med Chem 17: 2336-50 (2009)


Article DOI: 10.1016/j.bmc.2009.02.012
BindingDB Entry DOI: 10.7270/Q27S7NNR
More data for this
Ligand-Target Pair
Cholecystokinin receptor type A


(RAT)
BDBM50185262
PNG
((+/-)-2-(2-(1H-indole-2-carboxamido)benzamido)-3-p...)
Show SMILES OC(=O)C(Cc1ccccc1)NC(=O)c1ccccc1NC(=O)c1cc2ccccc2[nH]1
Show InChI InChI=1S/C25H21N3O4/c29-23(28-22(25(31)32)14-16-8-2-1-3-9-16)18-11-5-7-13-20(18)27-24(30)21-15-17-10-4-6-12-19(17)26-21/h1-13,15,22,26H,14H2,(H,27,30)(H,28,29)(H,31,32)
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n/an/a 197n/an/an/an/an/an/a



University of Trieste

Curated by ChEMBL


Assay Description
Displacement of [125I]BH-CCK8 from CCK1 receptor in Sprague-Dawley rat pancreatic acinar cells


Bioorg Med Chem 17: 2336-50 (2009)


Article DOI: 10.1016/j.bmc.2009.02.012
BindingDB Entry DOI: 10.7270/Q27S7NNR
More data for this
Ligand-Target Pair
Cholecystokinin receptor type A


(RAT)
BDBM50278816
PNG
(2-(R,S)-{2-[(1H-Indole-2-carbonyl)-amino]-benzoyla...)
Show SMILES CC(C)C(NC(=O)c1ccccc1NC(=O)c1cc2ccccc2[nH]1)C(O)=O
Show InChI InChI=1S/C21H21N3O4/c1-12(2)18(21(27)28)24-19(25)14-8-4-6-10-16(14)23-20(26)17-11-13-7-3-5-9-15(13)22-17/h3-12,18,22H,1-2H3,(H,23,26)(H,24,25)(H,27,28)
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n/an/a 288n/an/an/an/an/an/a



University of Trieste

Curated by ChEMBL


Assay Description
Displacement of [125I]BH-CCK8 from CCK1 receptor in Sprague-Dawley rat pancreatic acinar cells


Bioorg Med Chem 17: 2336-50 (2009)


Article DOI: 10.1016/j.bmc.2009.02.012
BindingDB Entry DOI: 10.7270/Q27S7NNR
More data for this
Ligand-Target Pair
Cholecystokinin receptor type A


(RAT)
BDBM50278135
PNG
(2-(R,S)-{2-[(1H-Indole-2-carbonyl)-amino]-benzoyla...)
Show SMILES OC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1ccccc1NC(=O)c1cc2ccccc2[nH]1
Show InChI InChI=1S/C27H22N4O4/c32-25(31-24(27(34)35)14-17-15-28-21-11-5-2-8-18(17)21)19-9-3-6-12-22(19)30-26(33)23-13-16-7-1-4-10-20(16)29-23/h1-13,15,24,28-29H,14H2,(H,30,33)(H,31,32)(H,34,35)
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n/an/a 445n/an/an/an/an/an/a



University of Trieste

Curated by ChEMBL


Assay Description
Displacement of [125I]BH-CCK8 from CCK1 receptor in Sprague-Dawley rat pancreatic acinar cells


Bioorg Med Chem 17: 2336-50 (2009)


Article DOI: 10.1016/j.bmc.2009.02.012
BindingDB Entry DOI: 10.7270/Q27S7NNR
More data for this
Ligand-Target Pair
Cholecystokinin receptor type A


(RAT)
BDBM50278199
PNG
((2R,S)-3-(4-Benzyloxy-phenyl)-2-{2-[(1H-indole-2-c...)
Show SMILES OC(=O)C(Cc1ccc(OCc2ccccc2)cc1)NC(=O)c1ccccc1NC(=O)c1cc2ccccc2[nH]1
Show InChI InChI=1S/C32H27N3O5/c36-30(25-11-5-7-13-27(25)34-31(37)28-19-23-10-4-6-12-26(23)33-28)35-29(32(38)39)18-21-14-16-24(17-15-21)40-20-22-8-2-1-3-9-22/h1-17,19,29,33H,18,20H2,(H,34,37)(H,35,36)(H,38,39)
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n/an/a 1.16E+3n/an/an/an/an/an/a



University of Trieste

Curated by ChEMBL


Assay Description
Displacement of [125I]BH-CCK8 from CCK1 receptor in Sprague-Dawley rat pancreatic acinar cells


Bioorg Med Chem 17: 2336-50 (2009)


Article DOI: 10.1016/j.bmc.2009.02.012
BindingDB Entry DOI: 10.7270/Q27S7NNR
More data for this
Ligand-Target Pair
Cholecystokinin receptor type A


(RAT)
BDBM50278198
PNG
((2R,S)-3-(4-Hydroxy-phenyl)-2-{2-[(1H-indole-2-car...)
Show SMILES OC(=O)C(Cc1ccc(O)cc1)NC(=O)c1ccccc1NC(=O)c1cc2ccccc2[nH]1
Show InChI InChI=1S/C25H21N3O5/c29-17-11-9-15(10-12-17)13-22(25(32)33)28-23(30)18-6-2-4-8-20(18)27-24(31)21-14-16-5-1-3-7-19(16)26-21/h1-12,14,22,26,29H,13H2,(H,27,31)(H,28,30)(H,32,33)
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n/an/a 2.07E+3n/an/an/an/an/an/a



University of Trieste

Curated by ChEMBL


Assay Description
Displacement of [125I]BH-CCK8 from CCK1 receptor in Sprague-Dawley rat pancreatic acinar cells


Bioorg Med Chem 17: 2336-50 (2009)


Article DOI: 10.1016/j.bmc.2009.02.012
BindingDB Entry DOI: 10.7270/Q27S7NNR
More data for this
Ligand-Target Pair
Cholecystokinin receptor type A


(RAT)
BDBM50278372
PNG
(2(S)-{2-[(1H-Indole-2-carbonyl)-amino]-benzoylamin...)
Show SMILES CSCC[C@H](NC(=O)c1ccccc1NC(=O)c1cc2ccccc2[nH]1)C(O)=O |r|
Show InChI InChI=1S/C21H21N3O4S/c1-29-11-10-17(21(27)28)24-19(25)14-7-3-5-9-16(14)23-20(26)18-12-13-6-2-4-8-15(13)22-18/h2-9,12,17,22H,10-11H2,1H3,(H,23,26)(H,24,25)(H,27,28)/t17-/m0/s1
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n/an/a 2.75E+3n/an/an/an/an/an/a



University of Trieste

Curated by ChEMBL


Assay Description
Displacement of [125I]BH-CCK8 from CCK1 receptor in Sprague-Dawley rat pancreatic acinar cells


Bioorg Med Chem 17: 2336-50 (2009)


Article DOI: 10.1016/j.bmc.2009.02.012
BindingDB Entry DOI: 10.7270/Q27S7NNR
More data for this
Ligand-Target Pair
Cholecystokinin receptor type A


(RAT)
BDBM50278248
PNG
((1R,S)-1H-Indole-2-carboxylic acid [2-(1-methyl-2-...)
Show SMILES CC(Cc1ccccc1)NC(=O)c1ccccc1NC(=O)c1cc2ccccc2[nH]1
Show InChI InChI=1S/C25H23N3O2/c1-17(15-18-9-3-2-4-10-18)26-24(29)20-12-6-8-14-22(20)28-25(30)23-16-19-11-5-7-13-21(19)27-23/h2-14,16-17,27H,15H2,1H3,(H,26,29)(H,28,30)
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n/an/a 3.15E+3n/an/an/an/an/an/a



University of Trieste

Curated by ChEMBL


Assay Description
Displacement of [125I]BH-CCK8 from CCK1 receptor in Sprague-Dawley rat pancreatic acinar cells


Bioorg Med Chem 17: 2336-50 (2009)


Article DOI: 10.1016/j.bmc.2009.02.012
BindingDB Entry DOI: 10.7270/Q27S7NNR
More data for this
Ligand-Target Pair
Cholecystokinin receptor type A


(RAT)
BDBM50185259
PNG
(2(R,S)-{2-[(1H-indole-2-carbonyl)amino]-benzoylami...)
Show SMILES CC(NC(=O)c1ccccc1NC(=O)c1cc2ccccc2[nH]1)C(O)=O
Show InChI InChI=1S/C19H17N3O4/c1-11(19(25)26)20-17(23)13-7-3-5-9-15(13)22-18(24)16-10-12-6-2-4-8-14(12)21-16/h2-11,21H,1H3,(H,20,23)(H,22,24)(H,25,26)
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n/an/a 3.24E+3n/an/an/an/an/an/a



University of Trieste

Curated by ChEMBL


Assay Description
Displacement of [125I]BH-CCK8 from CCK1 receptor in Sprague-Dawley rat pancreatic acinar cells


Bioorg Med Chem 17: 2336-50 (2009)


Article DOI: 10.1016/j.bmc.2009.02.012
BindingDB Entry DOI: 10.7270/Q27S7NNR
More data for this
Ligand-Target Pair
Cholecystokinin receptor type A


(RAT)
BDBM50278304
PNG
(2-(S)-{2-[(1H-Indole-2-carbonyl)-amino]-benzoylami...)
Show SMILES CC(C)C[C@H](NC(=O)N(C(=O)c1cc2ccccc2[nH]1)c1ccccc1)C(O)=O |r|
Show InChI InChI=1S/C22H23N3O4/c1-14(2)12-19(21(27)28)24-22(29)25(16-9-4-3-5-10-16)20(26)18-13-15-8-6-7-11-17(15)23-18/h3-11,13-14,19,23H,12H2,1-2H3,(H,24,29)(H,27,28)/t19-/m0/s1
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n/an/a 4.64E+3n/an/an/an/an/an/a



University of Trieste

Curated by ChEMBL


Assay Description
Displacement of [125I]BH-CCK8 from CCK1 receptor in Sprague-Dawley rat pancreatic acinar cells


Bioorg Med Chem 17: 2336-50 (2009)


Article DOI: 10.1016/j.bmc.2009.02.012
BindingDB Entry DOI: 10.7270/Q27S7NNR
More data for this
Ligand-Target Pair
Cholecystokinin receptor type A


(RAT)
BDBM50278815
PNG
(CHEMBL498273 | {2-[(1H-Indole-2-carbonyl)-amino]-b...)
Show SMILES OC(=O)CNC(=O)c1ccccc1NC(=O)c1cc2ccccc2[nH]1
Show InChI InChI=1S/C18H15N3O4/c22-16(23)10-19-17(24)12-6-2-4-8-14(12)21-18(25)15-9-11-5-1-3-7-13(11)20-15/h1-9,20H,10H2,(H,19,24)(H,21,25)(H,22,23)
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n/an/a 5.52E+3n/an/an/an/an/an/a



University of Trieste

Curated by ChEMBL


Assay Description
Displacement of [125I]BH-CCK8 from CCK1 receptor in Sprague-Dawley rat pancreatic acinar cells


Bioorg Med Chem 17: 2336-50 (2009)


Article DOI: 10.1016/j.bmc.2009.02.012
BindingDB Entry DOI: 10.7270/Q27S7NNR
More data for this
Ligand-Target Pair
Cholecystokinin receptor type A


(RAT)
BDBM50278200
PNG
((1R,S)-1H-Indole-2-carboxylic acid [2-(1-carbamoyl...)
Show SMILES NC(=O)C(Cc1ccccc1)NC(=O)c1ccccc1NC(=O)c1cc2ccccc2[nH]1
Show InChI InChI=1S/C25H22N4O3/c26-23(30)21(14-16-8-2-1-3-9-16)29-24(31)18-11-5-7-13-20(18)28-25(32)22-15-17-10-4-6-12-19(17)27-22/h1-13,15,21,27H,14H2,(H2,26,30)(H,28,32)(H,29,31)
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n/an/a 8.53E+3n/an/an/an/an/an/a



University of Trieste

Curated by ChEMBL


Assay Description
Displacement of [125I]BH-CCK8 from CCK1 receptor in Sprague-Dawley rat pancreatic acinar cells


Bioorg Med Chem 17: 2336-50 (2009)


Article DOI: 10.1016/j.bmc.2009.02.012
BindingDB Entry DOI: 10.7270/Q27S7NNR
More data for this
Ligand-Target Pair
Cholecystokinin receptor type A


(Cavia porcellus)
BDBM50278373
PNG
(2(R)-{2-[(1H-Indole-2-carbonyl)-amino]-benzoylamin...)
Show SMILES CSCC[C@@H](NC(=O)c1ccccc1NC(=O)c1cc2ccccc2[nH]1)C(O)=O |r|
Show InChI InChI=1S/C21H21N3O4S/c1-29-11-10-17(21(27)28)24-19(25)14-7-3-5-9-16(14)23-20(26)18-12-13-6-2-4-8-15(13)22-18/h2-9,12,17,22H,10-11H2,1H3,(H,23,26)(H,24,25)(H,27,28)/t17-/m1/s1
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n/an/a 1.14E+4n/an/an/an/an/an/a



University of Trieste

Curated by ChEMBL


Assay Description
Displacement of [125I]BH-CCK8 from CCK1 receptor in Hartley guinea pig cerebral cortex


Bioorg Med Chem 17: 2336-50 (2009)


Article DOI: 10.1016/j.bmc.2009.02.012
BindingDB Entry DOI: 10.7270/Q27S7NNR
More data for this
Ligand-Target Pair
Cholecystokinin receptor type A


(Cavia porcellus)
BDBM50278305
PNG
(2(R)-{2-[(1H-Indole-2-carbonyl)-amino]-benzoylamin...)
Show SMILES CC(C)C[C@@H](NC(=O)c1ccccc1NC(=O)c1cc2ccccc2[nH]1)C(O)=O |r|
Show InChI InChI=1S/C22H23N3O4/c1-13(2)11-19(22(28)29)25-20(26)15-8-4-6-10-17(15)24-21(27)18-12-14-7-3-5-9-16(14)23-18/h3-10,12-13,19,23H,11H2,1-2H3,(H,24,27)(H,25,26)(H,28,29)/t19-/m1/s1
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n/an/a 1.47E+4n/an/an/an/an/an/a



University of Trieste

Curated by ChEMBL


Assay Description
Displacement of [125I]BH-CCK8 from CCK1 receptor in Hartley guinea pig cerebral cortex


Bioorg Med Chem 17: 2336-50 (2009)


Article DOI: 10.1016/j.bmc.2009.02.012
BindingDB Entry DOI: 10.7270/Q27S7NNR
More data for this
Ligand-Target Pair
Cholecystokinin receptor type A


(Cavia porcellus)
BDBM50185262
PNG
((+/-)-2-(2-(1H-indole-2-carboxamido)benzamido)-3-p...)
Show SMILES OC(=O)C(Cc1ccccc1)NC(=O)c1ccccc1NC(=O)c1cc2ccccc2[nH]1
Show InChI InChI=1S/C25H21N3O4/c29-23(28-22(25(31)32)14-16-8-2-1-3-9-16)18-11-5-7-13-20(18)27-24(30)21-15-17-10-4-6-12-19(17)26-21/h1-13,15,22,26H,14H2,(H,27,30)(H,28,29)(H,31,32)
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n/an/a 1.64E+4n/an/an/an/an/an/a



University of Trieste

Curated by ChEMBL


Assay Description
Displacement of [125I]BH-CCK8 from CCK1 receptor in Hartley guinea pig cerebral cortex


Bioorg Med Chem 17: 2336-50 (2009)


Article DOI: 10.1016/j.bmc.2009.02.012
BindingDB Entry DOI: 10.7270/Q27S7NNR
More data for this
Ligand-Target Pair
Cholecystokinin receptor type A


(Cavia porcellus)
BDBM50278303
PNG
(3-(R,S)-{2-[(1H-Indole-2-carbonyl)-amino]-benzoyla...)
Show SMILES OC(=O)CC(Cc1ccccc1)NC(=O)c1ccccc1NC(=O)c1cc2ccccc2[nH]1
Show InChI InChI=1S/C26H23N3O4/c30-24(31)16-19(14-17-8-2-1-3-9-17)27-25(32)20-11-5-7-13-22(20)29-26(33)23-15-18-10-4-6-12-21(18)28-23/h1-13,15,19,28H,14,16H2,(H,27,32)(H,29,33)(H,30,31)
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n/an/a 1.69E+4n/an/an/an/an/an/a



University of Trieste

Curated by ChEMBL


Assay Description
Displacement of [125I]BH-CCK8 from CCK1 receptor in Hartley guinea pig cerebral cortex


Bioorg Med Chem 17: 2336-50 (2009)


Article DOI: 10.1016/j.bmc.2009.02.012
BindingDB Entry DOI: 10.7270/Q27S7NNR
More data for this
Ligand-Target Pair
Cholecystokinin receptor type A


(Cavia porcellus)
BDBM50278816
PNG
(2-(R,S)-{2-[(1H-Indole-2-carbonyl)-amino]-benzoyla...)
Show SMILES CC(C)C(NC(=O)c1ccccc1NC(=O)c1cc2ccccc2[nH]1)C(O)=O
Show InChI InChI=1S/C21H21N3O4/c1-12(2)18(21(27)28)24-19(25)14-8-4-6-10-16(14)23-20(26)17-11-13-7-3-5-9-15(13)22-17/h3-12,18,22H,1-2H3,(H,23,26)(H,24,25)(H,27,28)
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n/an/a 2.74E+4n/an/an/an/an/an/a



University of Trieste

Curated by ChEMBL


Assay Description
Displacement of [125I]BH-CCK8 from CCK1 receptor in Hartley guinea pig cerebral cortex


Bioorg Med Chem 17: 2336-50 (2009)


Article DOI: 10.1016/j.bmc.2009.02.012
BindingDB Entry DOI: 10.7270/Q27S7NNR
More data for this
Ligand-Target Pair