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PubMed code 16570921

Compile data set for download or QSAR
Found 20 hits of Enzyme Inhibition Constant Data   
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
CCKBR


(RAT)
BDBM50410836
PNG
(CHEMBL204683)
Show SMILES CNc1cccc(NC(=O)CN2N=C(c3ccccn3)c3ccccc3N(CC(=O)c3ccccc3C)C2=O)c1
Show InChI InChI=1S/C31H28N6O3/c1-21-10-3-4-13-24(21)28(38)19-36-27-16-6-5-14-25(27)30(26-15-7-8-17-33-26)35-37(31(36)40)20-29(39)34-23-12-9-11-22(18-23)32-2/h3-18,32H,19-20H2,1-2H3,(H,34,39)
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n/an/an/a 50.1n/an/an/an/an/a



James Black Foundation

Curated by ChEMBL


Assay Description
Affinity for CCK2 receptor assessed by inhibition of pentagastrin-stimulated acid secretion in perfused rat stomach


J Med Chem 49: 2253-61 (2006)


Article DOI: 10.1021/jm051219x
BindingDB Entry DOI: 10.7270/Q28K7B8B
More data for this
Ligand-Target Pair
CCKBR


(RAT)
BDBM50410852
PNG
(CHEMBL379902)
Show SMILES CNc1cccc(NC(=O)C[C@H]2N=C(C3CCCCC3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)c1
Show InChI InChI=1S/C30H38N4O3/c1-30(2,3)26(35)19-34-25-16-9-8-15-23(25)28(20-11-6-5-7-12-20)33-24(29(34)37)18-27(36)32-22-14-10-13-21(17-22)31-4/h8-10,13-17,20,24,31H,5-7,11-12,18-19H2,1-4H3,(H,32,36)/t24-/m1/s1
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n/an/an/a 28.8n/an/an/an/an/a



James Black Foundation

Curated by ChEMBL


Assay Description
Affinity for CCK2 receptor assessed by inhibition of pentagastrin-stimulated acid secretion in perfused rat stomach


J Med Chem 49: 2253-61 (2006)


Article DOI: 10.1021/jm051219x
BindingDB Entry DOI: 10.7270/Q28K7B8B
More data for this
Ligand-Target Pair
CCKBR


(RAT)
BDBM50410843
PNG
(CHEMBL205423)
Show SMILES CNc1cccc(NC(=O)CN2N=C(c3ccccn3)c3ccccc3N(CC(=O)N3CCCC3)C2=O)c1
Show InChI InChI=1S/C28H29N7O3/c1-29-20-9-8-10-21(17-20)31-25(36)18-35-28(38)34(19-26(37)33-15-6-7-16-33)24-13-3-2-11-22(24)27(32-35)23-12-4-5-14-30-23/h2-5,8-14,17,29H,6-7,15-16,18-19H2,1H3,(H,31,36)
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n/an/an/a 1.05E+3n/an/an/an/an/a



James Black Foundation

Curated by ChEMBL


Assay Description
Affinity for CCK2 receptor assessed by inhibition of pentagastrin-stimulated acid secretion in perfused rat stomach


J Med Chem 49: 2253-61 (2006)


Article DOI: 10.1021/jm051219x
BindingDB Entry DOI: 10.7270/Q28K7B8B
More data for this
Ligand-Target Pair
CCKBR


(RAT)
BDBM50410838
PNG
(CHEMBL380193)
Show SMILES CC(C)(C)C(=O)CN1c2ccccc2C(=NN(CC(=O)Nc2cccc(c2)N2CCOCC2)C1=O)C1CCCCC1
Show InChI InChI=1S/C32H41N5O4/c1-32(2,3)28(38)21-36-27-15-8-7-14-26(27)30(23-10-5-4-6-11-23)34-37(31(36)40)22-29(39)33-24-12-9-13-25(20-24)35-16-18-41-19-17-35/h7-9,12-15,20,23H,4-6,10-11,16-19,21-22H2,1-3H3,(H,33,39)
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n/an/an/a 18.2n/an/an/an/an/a



James Black Foundation

Curated by ChEMBL


Assay Description
Affinity for CCK2 receptor assessed by inhibition of pentagastrin-stimulated acid secretion in perfused rat stomach


J Med Chem 49: 2253-61 (2006)


Article DOI: 10.1021/jm051219x
BindingDB Entry DOI: 10.7270/Q28K7B8B
More data for this
Ligand-Target Pair
CCKBR


(RAT)
BDBM50410840
PNG
(CHEMBL381805)
Show SMILES CNCCN(C)c1cccc(NC(=O)CN2N=C(C3CCCCC3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)c1
Show InChI InChI=1S/C32H44N6O3/c1-32(2,3)28(39)21-37-27-17-10-9-16-26(27)30(23-12-7-6-8-13-23)35-38(31(37)41)22-29(40)34-24-14-11-15-25(20-24)36(5)19-18-33-4/h9-11,14-17,20,23,33H,6-8,12-13,18-19,21-22H2,1-5H3,(H,34,40)
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n/an/an/a 117n/an/an/an/an/a



James Black Foundation

Curated by ChEMBL


Assay Description
Affinity for CCK2 receptor assessed by inhibition of pentagastrin-stimulated acid secretion in perfused rat stomach


J Med Chem 49: 2253-61 (2006)


Article DOI: 10.1021/jm051219x
BindingDB Entry DOI: 10.7270/Q28K7B8B
More data for this
Ligand-Target Pair
CCKBR


(RAT)
BDBM50410842
PNG
(CHEMBL204154)
Show SMILES CNc1cccc(NC(=O)CN2N=C(C3CCCCC3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)c1
Show InChI InChI=1S/C29H37N5O3/c1-29(2,3)25(35)18-33-24-16-9-8-15-23(24)27(20-11-6-5-7-12-20)32-34(28(33)37)19-26(36)31-22-14-10-13-21(17-22)30-4/h8-10,13-17,20,30H,5-7,11-12,18-19H2,1-4H3,(H,31,36)
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n/an/an/a 1.32n/an/an/an/an/a



James Black Foundation

Curated by ChEMBL


Assay Description
Affinity for CCK2 receptor assessed by inhibition of pentagastrin-stimulated acid secretion in perfused rat stomach


J Med Chem 49: 2253-61 (2006)


Article DOI: 10.1021/jm051219x
BindingDB Entry DOI: 10.7270/Q28K7B8B
More data for this
Ligand-Target Pair
CCKBR


(RAT)
BDBM50410837
PNG
(CHEMBL205751)
Show SMILES CNc1cccc(NC(=O)C[C@@H]2N=C(C3CCCCC3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)c1
Show InChI InChI=1S/C30H38N4O3/c1-30(2,3)26(35)19-34-25-16-9-8-15-23(25)28(20-11-6-5-7-12-20)33-24(29(34)37)18-27(36)32-22-14-10-13-21(17-22)31-4/h8-10,13-17,20,24,31H,5-7,11-12,18-19H2,1-4H3,(H,32,36)/t24-/m0/s1
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n/an/an/a 28.2n/an/an/an/an/a



James Black Foundation

Curated by ChEMBL


Assay Description
Affinity for CCK2 receptor assessed by inhibition of pentagastrin-stimulated acid secretion in perfused rat stomach


J Med Chem 49: 2253-61 (2006)


Article DOI: 10.1021/jm051219x
BindingDB Entry DOI: 10.7270/Q28K7B8B
More data for this
Ligand-Target Pair
CCKBR


(RAT)
BDBM50005463
PNG
((R)-1H-Indole-2-carboxylic acid (1-methyl-2-oxo-5-...)
Show SMILES CN1c2ccccc2C(=N[C@H](NC(=O)c2cc3ccccc3[nH]2)C1=O)c1ccccc1
Show InChI InChI=1S/C25H20N4O2/c1-29-21-14-8-6-12-18(21)22(16-9-3-2-4-10-16)27-23(25(29)31)28-24(30)20-15-17-11-5-7-13-19(17)26-20/h2-15,23,26H,1H3,(H,28,30)/t23-/m1/s1
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n/an/an/a 724n/an/an/an/an/a



James Black Foundation

Curated by ChEMBL


Assay Description
Affinity for CCK2 receptor assessed by inhibition of pentagastrin-stimulated acid secretion in perfused rat stomach


J Med Chem 49: 2253-61 (2006)


Article DOI: 10.1021/jm051219x
BindingDB Entry DOI: 10.7270/Q28K7B8B
More data for this
Ligand-Target Pair
CCKBR


(RAT)
BDBM50410845
PNG
(CHEMBL205198)
Show SMILES CC(C)(C)C(=O)CN1c2ccccc2C(=NN(CC(=O)Nc2cccc(CO)c2)C1=O)C1CCCCC1
Show InChI InChI=1S/C29H36N4O4/c1-29(2,3)25(35)17-32-24-15-8-7-14-23(24)27(21-11-5-4-6-12-21)31-33(28(32)37)18-26(36)30-22-13-9-10-20(16-22)19-34/h7-10,13-16,21,34H,4-6,11-12,17-19H2,1-3H3,(H,30,36)
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n/an/an/a 17.0n/an/an/an/an/a



James Black Foundation

Curated by ChEMBL


Assay Description
Affinity for CCK2 receptor assessed by inhibition of pentagastrin-stimulated acid secretion in perfused rat stomach


J Med Chem 49: 2253-61 (2006)


Article DOI: 10.1021/jm051219x
BindingDB Entry DOI: 10.7270/Q28K7B8B
More data for this
Ligand-Target Pair
CCKBR


(RAT)
BDBM50410850
PNG
(CHEMBL206079)
Show SMILES CCOCCNc1cccc(NC(=O)CN2N=C(C3CCCCC3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)c1
Show InChI InChI=1S/C32H43N5O4/c1-5-41-19-18-33-24-14-11-15-25(20-24)34-29(39)22-37-31(40)36(21-28(38)32(2,3)4)27-17-10-9-16-26(27)30(35-37)23-12-7-6-8-13-23/h9-11,14-17,20,23,33H,5-8,12-13,18-19,21-22H2,1-4H3,(H,34,39)
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n/an/an/a 105n/an/an/an/an/a



James Black Foundation

Curated by ChEMBL


Assay Description
Affinity for CCK2 receptor assessed by inhibition of pentagastrin-stimulated acid secretion in perfused rat stomach


J Med Chem 49: 2253-61 (2006)


Article DOI: 10.1021/jm051219x
BindingDB Entry DOI: 10.7270/Q28K7B8B
More data for this
Ligand-Target Pair
CCKBR


(RAT)
BDBM50410839
PNG
(CHEMBL202680)
Show SMILES CC(C)(C)C(=O)CN1c2ccccc2C(=NN(CC(=O)Nc2cccc(N)c2)C1=O)C1CCCCC1
Show InChI InChI=1S/C28H35N5O3/c1-28(2,3)24(34)17-32-23-15-8-7-14-22(23)26(19-10-5-4-6-11-19)31-33(27(32)36)18-25(35)30-21-13-9-12-20(29)16-21/h7-9,12-16,19H,4-6,10-11,17-18,29H2,1-3H3,(H,30,35)
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n/an/an/a 36.3n/an/an/an/an/a



James Black Foundation

Curated by ChEMBL


Assay Description
Affinity for CCK2 receptor assessed by inhibition of pentagastrin-stimulated acid secretion in perfused rat stomach


J Med Chem 49: 2253-61 (2006)


Article DOI: 10.1021/jm051219x
BindingDB Entry DOI: 10.7270/Q28K7B8B
More data for this
Ligand-Target Pair
CCKBR


(RAT)
BDBM50410846
PNG
(CHEMBL206709)
Show SMILES CNc1cccc(NC(=O)CN2N=C(c3ccccc3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)c1
Show InChI InChI=1S/C29H31N5O3/c1-29(2,3)25(35)18-33-24-16-9-8-15-23(24)27(20-11-6-5-7-12-20)32-34(28(33)37)19-26(36)31-22-14-10-13-21(17-22)30-4/h5-17,30H,18-19H2,1-4H3,(H,31,36)
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n/an/an/a 132n/an/an/an/an/a



James Black Foundation

Curated by ChEMBL


Assay Description
Affinity for CCK2 receptor assessed by inhibition of pentagastrin-stimulated acid secretion in perfused rat stomach


J Med Chem 49: 2253-61 (2006)


Article DOI: 10.1021/jm051219x
BindingDB Entry DOI: 10.7270/Q28K7B8B
More data for this
Ligand-Target Pair
CCKBR


(RAT)
BDBM50410851
PNG
(CHEMBL427387)
Show SMILES CNc1cccc(NC(=O)CN2N=C(c3ccccn3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)c1
Show InChI InChI=1S/C28H30N6O3/c1-28(2,3)24(35)17-33-23-14-6-5-12-21(23)26(22-13-7-8-15-30-22)32-34(27(33)37)18-25(36)31-20-11-9-10-19(16-20)29-4/h5-16,29H,17-18H2,1-4H3,(H,31,36)
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n/an/an/a 224n/an/an/an/an/a



James Black Foundation

Curated by ChEMBL


Assay Description
Affinity for CCK2 receptor assessed by inhibition of pentagastrin-stimulated acid secretion in perfused rat stomach


J Med Chem 49: 2253-61 (2006)


Article DOI: 10.1021/jm051219x
BindingDB Entry DOI: 10.7270/Q28K7B8B
More data for this
Ligand-Target Pair
CCKBR


(RAT)
BDBM50410844
PNG
(CHEMBL380363)
Show SMILES CC(C)(C)C(=O)CN1c2ccccc2C(=NN(CC(=O)Nc2cccc(c2)-n2ccnc2)C1=O)C1CCCCC1
Show InChI InChI=1S/C31H36N6O3/c1-31(2,3)27(38)19-36-26-15-8-7-14-25(26)29(22-10-5-4-6-11-22)34-37(30(36)40)20-28(39)33-23-12-9-13-24(18-23)35-17-16-32-21-35/h7-9,12-18,21-22H,4-6,10-11,19-20H2,1-3H3,(H,33,39)
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n/an/an/a 871n/an/an/an/an/a



James Black Foundation

Curated by ChEMBL


Assay Description
Affinity for CCK2 receptor assessed by inhibition of pentagastrin-stimulated acid secretion in perfused rat stomach


J Med Chem 49: 2253-61 (2006)


Article DOI: 10.1021/jm051219x
BindingDB Entry DOI: 10.7270/Q28K7B8B
More data for this
Ligand-Target Pair
CCKBR


(RAT)
BDBM50410847
PNG
(CHEMBL205455)
Show SMILES CC(C)(C)C(=O)CN1c2ccccc2C(=NN(CC(=O)Nc2cccc(c2)C(O)=O)C1=O)C1CCCCC1
Show InChI InChI=1S/C29H34N4O5/c1-29(2,3)24(34)17-32-23-15-8-7-14-22(23)26(19-10-5-4-6-11-19)31-33(28(32)38)18-25(35)30-21-13-9-12-20(16-21)27(36)37/h7-9,12-16,19H,4-6,10-11,17-18H2,1-3H3,(H,30,35)(H,36,37)
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n/an/an/a 0.977n/an/an/an/an/a



James Black Foundation

Curated by ChEMBL


Assay Description
Affinity for CCK2 receptor assessed by inhibition of pentagastrin-stimulated acid secretion in perfused rat stomach


J Med Chem 49: 2253-61 (2006)


Article DOI: 10.1021/jm051219x
BindingDB Entry DOI: 10.7270/Q28K7B8B
More data for this
Ligand-Target Pair
CCKBR


(RAT)
BDBM50410848
PNG
(CHEMBL378388)
Show SMILES CC(C)(C)C(=O)CN1c2ccccc2C(=NN(CC(=O)Nc2cccc(O)c2)C1=O)C1CCCCC1
Show InChI InChI=1S/C28H34N4O4/c1-28(2,3)24(34)17-31-23-15-8-7-14-22(23)26(19-10-5-4-6-11-19)30-32(27(31)36)18-25(35)29-20-12-9-13-21(33)16-20/h7-9,12-16,19,33H,4-6,10-11,17-18H2,1-3H3,(H,29,35)
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n/an/an/a 27.5n/an/an/an/an/a



James Black Foundation

Curated by ChEMBL


Assay Description
Affinity for CCK2 receptor assessed by inhibition of pentagastrin-stimulated acid secretion in perfused rat stomach


J Med Chem 49: 2253-61 (2006)


Article DOI: 10.1021/jm051219x
BindingDB Entry DOI: 10.7270/Q28K7B8B
More data for this
Ligand-Target Pair
CCKBR


(RAT)
BDBM50056102
PNG
((R)-1-(1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-(pyridi...)
Show SMILES CNc1cccc(NC(=O)N[C@@H]2N=C(c3ccccn3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)c1
Show InChI InChI=1S/C28H30N6O3/c1-28(2,3)23(35)17-34-22-14-6-5-12-20(22)24(21-13-7-8-15-30-21)32-25(26(34)36)33-27(37)31-19-11-9-10-18(16-19)29-4/h5-16,25,29H,17H2,1-4H3,(H2,31,33,37)/t25-/m0/s1
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n/an/an/a 0.0794n/an/an/an/an/a



James Black Foundation

Curated by ChEMBL


Assay Description
Affinity for CCK2 receptor assessed by inhibition of pentagastrin-stimulated acid secretion in perfused rat stomach


J Med Chem 49: 2253-61 (2006)


Article DOI: 10.1021/jm051219x
BindingDB Entry DOI: 10.7270/Q28K7B8B
More data for this
Ligand-Target Pair
CCKBR


(RAT)
BDBM50410849
PNG
(CHEMBL380907)
Show SMILES CC(C)(C)C(=O)CN1c2ccccc2C(=NN(CC(=O)Nc2cccc(c2)N2CCCC2)C1=O)C1CCCCC1
Show InChI InChI=1S/C32H41N5O3/c1-32(2,3)28(38)21-36-27-17-8-7-16-26(27)30(23-12-5-4-6-13-23)34-37(31(36)40)22-29(39)33-24-14-11-15-25(20-24)35-18-9-10-19-35/h7-8,11,14-17,20,23H,4-6,9-10,12-13,18-19,21-22H2,1-3H3,(H,33,39)
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n/an/an/a 145n/an/an/an/an/a



James Black Foundation

Curated by ChEMBL


Assay Description
Affinity for CCK2 receptor assessed by inhibition of pentagastrin-stimulated acid secretion in perfused rat stomach


J Med Chem 49: 2253-61 (2006)


Article DOI: 10.1021/jm051219x
BindingDB Entry DOI: 10.7270/Q28K7B8B
More data for this
Ligand-Target Pair
CCKBR


(RAT)
BDBM81962
PNG
(S-L-365,260)
Show SMILES CN1c2ccccc2C(=N[C@@H](NC(=O)Nc2cccc(C)c2)C1=O)c1ccccc1
Show InChI InChI=1S/C24H22N4O2/c1-16-9-8-12-18(15-16)25-24(30)27-22-23(29)28(2)20-14-7-6-13-19(20)21(26-22)17-10-4-3-5-11-17/h3-15,22H,1-2H3,(H2,25,27,30)/t22-/m0/s1
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n/an/an/a 28.8n/an/an/an/an/a



James Black Foundation

Curated by ChEMBL


Assay Description
Affinity for CCK2 receptor assessed by inhibition of pentagastrin-stimulated acid secretion in perfused rat stomach


J Med Chem 49: 2253-61 (2006)


Article DOI: 10.1021/jm051219x
BindingDB Entry DOI: 10.7270/Q28K7B8B
More data for this
Ligand-Target Pair
CCKBR


(RAT)
BDBM50410841
PNG
(CHEMBL205831)
Show SMILES CN(C)c1cccc(NC(=O)CN2N=C(C3CCCCC3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)c1
Show InChI InChI=1S/C30H39N5O3/c1-30(2,3)26(36)19-34-25-17-10-9-16-24(25)28(21-12-7-6-8-13-21)32-35(29(34)38)20-27(37)31-22-14-11-15-23(18-22)33(4)5/h9-11,14-18,21H,6-8,12-13,19-20H2,1-5H3,(H,31,37)
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n/an/an/a 91.2n/an/an/an/an/a



James Black Foundation

Curated by ChEMBL


Assay Description
Affinity for CCK2 receptor assessed by inhibition of pentagastrin-stimulated acid secretion in perfused rat stomach


J Med Chem 49: 2253-61 (2006)


Article DOI: 10.1021/jm051219x
BindingDB Entry DOI: 10.7270/Q28K7B8B
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%