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Articleid 50029378

Compile data set for download or QSAR
Found 13 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
Cholecystokinin receptor type A


(RAT)		BDBM50283962
PNG
((S)-1-Benzyl-3,5-bis-(1H-indol-3-ylmethyl)-piperid...)
Show SMILES O=C1C(Cc2c[nH]c3ccccc23)CN(Cc2ccccc2)C[C@@H]1Cc1c[nH]c2ccccc12
Show InChI InChI=1S/C30H29N3O/c34-30-24(14-22-16-31-28-12-6-4-10-26(22)28)19-33(18-21-8-2-1-3-9-21)20-25(30)15-23-17-32-29-13-7-5-11-27(23)29/h1-13,16-17,24-25,31-32H,14-15,18-20H2/t24-,25?/m0/s1
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n/an/a 4.00E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity towards CCK-A receptor in rat pancreas using [125I]-Bolton-Hunter CCK-8 as radioligand; Value ranges from 3.5-4.6 uM

Bioorg Med Chem Lett 4: 525-530 (1994)


Article DOI: 10.1016/0960-894X(94)80030-8
BindingDB Entry DOI: 10.7270/Q2BV7GKD
More data for this
Ligand-Target Pair
Cholecystokinin receptor type A


(RAT)		BDBM50283965
PNG
((3R,5S)-1-Benzyl-3,5-bis-(1H-indol-3-ylmethyl)-pip...)
Show SMILES O=C1[C@@H](Cc2c[nH]c3ccccc23)CN(Cc2ccccc2)C[C@H]1Cc1c[nH]c2ccccc12
Show InChI InChI=1S/C30H29N3O/c34-30-24(14-22-16-31-28-12-6-4-10-26(22)28)19-33(18-21-8-2-1-3-9-21)20-25(30)15-23-17-32-29-13-7-5-11-27(23)29/h1-13,16-17,24-25,31-32H,14-15,18-20H2/t24-,25+
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n/an/a 4.10E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity towards CCK-A receptor in rat pancreas using [125I]-Bolton-Hunter CCK-8 as radioligand; Value ranges from 3.3-5.4 uM

Bioorg Med Chem Lett 4: 525-530 (1994)


Article DOI: 10.1016/0960-894X(94)80030-8
BindingDB Entry DOI: 10.7270/Q2BV7GKD
More data for this
Ligand-Target Pair
Cholecystokinin receptor type A


(RAT)		BDBM50283963
PNG
(3-(1-Benzyl-4-hydroxy-piperidin-3-ylmethyl)-indole...)
Show SMILES CC(C)(C)OC(=O)n1cc(CC2CN(Cc3ccccc3)CCC2O)c2ccccc12
Show InChI InChI=1S/C26H32N2O3/c1-26(2,3)31-25(30)28-18-20(22-11-7-8-12-23(22)28)15-21-17-27(14-13-24(21)29)16-19-9-5-4-6-10-19/h4-12,18,21,24,29H,13-17H2,1-3H3
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n/an/a 5.20E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity towards CCK-A receptor in rat pancreas using [125I]-Bolton-Hunter CCK-8 as radioligand; Value ranges from 4.1-6.4 uM

Bioorg Med Chem Lett 4: 525-530 (1994)


Article DOI: 10.1016/0960-894X(94)80030-8
BindingDB Entry DOI: 10.7270/Q2BV7GKD
More data for this
Ligand-Target Pair
Cholecystokinin receptor type A


(RAT)		BDBM50283961
PNG
(3-[1-Benzyl-4-(diethoxy-phosphoryloxy)-1,2,3,6-tet...)
Show SMILES CCOP(=O)(OCC)OC1=CCN(Cc2ccccc2)CC1Cc1cn(C(=O)OC(C)(C)C)c2ccccc12 |t:9|
Show InChI InChI=1S/C30H39N2O6P/c1-6-35-39(34,36-7-2)38-28-17-18-31(20-23-13-9-8-10-14-23)21-25(28)19-24-22-32(29(33)37-30(3,4)5)27-16-12-11-15-26(24)27/h8-17,22,25H,6-7,18-21H2,1-5H3
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n/an/a 5.50E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity towards CCK-A receptor in rat pancreas using [125I]-Bolton-Hunter CCK-8 as radioligand; Value ranges from 4.7-7.1 uM

Bioorg Med Chem Lett 4: 525-530 (1994)


Article DOI: 10.1016/0960-894X(94)80030-8
BindingDB Entry DOI: 10.7270/Q2BV7GKD
More data for this
Ligand-Target Pair
Substance-K receptor


(HAMSTER)		BDBM50283960
PNG
(1-Benzyl-3-(1H-indol-3-ylmethyl)-piperidin-4-one |...)
Show SMILES O=C1CCN(Cc2ccccc2)CC1Cc1c[nH]c2ccccc12
Show InChI InChI=1S/C21H22N2O/c24-21-10-11-23(14-16-6-2-1-3-7-16)15-18(21)12-17-13-22-20-9-5-4-8-19(17)20/h1-9,13,18,22H,10-12,14-15H2
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n/an/a 6.80E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity towards Tachykinin receptor 2 in hamster urinary bladder using [125I]-Neurokinin A as radioligand; Value ranges from 4.6-9.0 uM

Bioorg Med Chem Lett 4: 525-530 (1994)


Article DOI: 10.1016/0960-894X(94)80030-8
BindingDB Entry DOI: 10.7270/Q2BV7GKD
More data for this
Ligand-Target Pair
Substance-K receptor


(HAMSTER)		BDBM50283964
PNG
(3-Benzyl-1-(3-1H-indol-3-yl-propionyl)-piperidin-4...)
Show SMILES O=C(CCc1c[nH]c2ccccc12)N1CCC(=O)C(Cc2ccccc2)C1
Show InChI InChI=1S/C23H24N2O2/c26-22-12-13-25(16-19(22)14-17-6-2-1-3-7-17)23(27)11-10-18-15-24-21-9-5-4-8-20(18)21/h1-9,15,19,24H,10-14,16H2
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n/an/a 6.90E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity towards Tachykinin receptor 2 in hamster urinary bladder using [125I]-Neurokinin A as radioligand; Value ranges from 2.6-11 uM

Bioorg Med Chem Lett 4: 525-530 (1994)


Article DOI: 10.1016/0960-894X(94)80030-8
BindingDB Entry DOI: 10.7270/Q2BV7GKD
More data for this
Ligand-Target Pair
Substance-P receptor


(GUINEA PIG)		BDBM50283959
PNG
(3-Benzyl-4-oxo-piperidine-1-carboxylic acid benzyl...)
Show SMILES O=C(OCc1ccccc1)N1CCC(=O)C(Cc2ccccc2)C1
Show InChI InChI=1S/C20H21NO3/c22-19-11-12-21(14-18(19)13-16-7-3-1-4-8-16)20(23)24-15-17-9-5-2-6-10-17/h1-10,18H,11-15H2
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n/an/a 8.10E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity towards NK-1 receptor in guinea pig cerebral cortex using [125I]-Bolton-Hunter substance P as radioligand; Value ranges from 7.3-8.8...

Bioorg Med Chem Lett 4: 525-530 (1994)


Article DOI: 10.1016/0960-894X(94)80030-8
BindingDB Entry DOI: 10.7270/Q2BV7GKD
More data for this
Ligand-Target Pair
Gastrin/cholecystokinin type B receptor


(MOUSE)		BDBM50283961
PNG
(3-[1-Benzyl-4-(diethoxy-phosphoryloxy)-1,2,3,6-tet...)
Show SMILES CCOP(=O)(OCC)OC1=CCN(Cc2ccccc2)CC1Cc1cn(C(=O)OC(C)(C)C)c2ccccc12 |t:9|
Show InChI InChI=1S/C30H39N2O6P/c1-6-35-39(34,36-7-2)38-28-17-18-31(20-23-13-9-8-10-14-23)21-25(28)19-24-22-32(29(33)37-30(3,4)5)27-16-12-11-15-26(24)27/h8-17,22,25H,6-7,18-21H2,1-5H3
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n/an/a 8.50E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity towards CCK-B receptor in mouse cerebral cortex using [125I]-Bolton-Hunter CCK-8 as radioligand; Value ranges from 7.8-9.3 uM

Bioorg Med Chem Lett 4: 525-530 (1994)


Article DOI: 10.1016/0960-894X(94)80030-8
BindingDB Entry DOI: 10.7270/Q2BV7GKD
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(GUINEA PIG)		BDBM50283966
PNG
((S)-1-Benzyl-3-(1H-indol-3-ylmethyl)-piperidin-4-o...)
Show SMILES OC1CCN(Cc2ccccc2)C[C@@H]1Cc1c[nH]c2ccccc12
Show InChI InChI=1S/C21H24N2O/c24-21-10-11-23(14-16-6-2-1-3-7-16)15-18(21)12-17-13-22-20-9-5-4-8-19(17)20/h1-9,13,18,21-22,24H,10-12,14-15H2/t18-,21?/m0/s1
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n/an/a 8.80E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity towards Tachykinin receptor 3 in guinea pig cerebral cortex using [3H]-Senktide as radioligand; Value ranges from 8.2-9.4 uM

Bioorg Med Chem Lett 4: 525-530 (1994)


Article DOI: 10.1016/0960-894X(94)80030-8
BindingDB Entry DOI: 10.7270/Q2BV7GKD
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(GUINEA PIG)		BDBM50283960
PNG
(1-Benzyl-3-(1H-indol-3-ylmethyl)-piperidin-4-one |...)
Show SMILES O=C1CCN(Cc2ccccc2)CC1Cc1c[nH]c2ccccc12
Show InChI InChI=1S/C21H22N2O/c24-21-10-11-23(14-16-6-2-1-3-7-16)15-18(21)12-17-13-22-20-9-5-4-8-19(17)20/h1-9,13,18,22H,10-12,14-15H2
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n/an/a 1.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity towards Tachykinin receptor 3 in guinea pig cerebral cortex using [3H]-Senktide as radioligand; Value ranges from 5.8-14u M

Bioorg Med Chem Lett 4: 525-530 (1994)


Article DOI: 10.1016/0960-894X(94)80030-8
BindingDB Entry DOI: 10.7270/Q2BV7GKD
More data for this
Ligand-Target Pair
Cholecystokinin receptor type A


(RAT)		BDBM50283959
PNG
(3-Benzyl-4-oxo-piperidine-1-carboxylic acid benzyl...)
Show SMILES O=C(OCc1ccccc1)N1CCC(=O)C(Cc2ccccc2)C1
Show InChI InChI=1S/C20H21NO3/c22-19-11-12-21(14-18(19)13-16-7-3-1-4-8-16)20(23)24-15-17-9-5-2-6-10-17/h1-10,18H,11-15H2
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n/an/a 1.30E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity towards CCK-A receptor in rat pancreas using [125I]-Bolton-Hunter CCK-8 as radioligand; Value ranges from 11-16 uM

Bioorg Med Chem Lett 4: 525-530 (1994)


Article DOI: 10.1016/0960-894X(94)80030-8
BindingDB Entry DOI: 10.7270/Q2BV7GKD
More data for this
Ligand-Target Pair
Gastrin/cholecystokinin type B receptor


(MOUSE)		BDBM50283965
PNG
((3R,5S)-1-Benzyl-3,5-bis-(1H-indol-3-ylmethyl)-pip...)
Show SMILES O=C1[C@@H](Cc2c[nH]c3ccccc23)CN(Cc2ccccc2)C[C@H]1Cc1c[nH]c2ccccc12
Show InChI InChI=1S/C30H29N3O/c34-30-24(14-22-16-31-28-12-6-4-10-26(22)28)19-33(18-21-8-2-1-3-9-21)20-25(30)15-23-17-32-29-13-7-5-11-27(23)29/h1-13,16-17,24-25,31-32H,14-15,18-20H2/t24-,25+
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n/an/a 1.50E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity towards CCK-B receptor in mouse cerebral cortex using [125I]-Bolton-Hunter CCK-8 as radioligand; Value ranges from 9.8-25 uM

Bioorg Med Chem Lett 4: 525-530 (1994)


Article DOI: 10.1016/0960-894X(94)80030-8
BindingDB Entry DOI: 10.7270/Q2BV7GKD
More data for this
Ligand-Target Pair
Cholecystokinin receptor type A


(RAT)		BDBM50283960
PNG
(1-Benzyl-3-(1H-indol-3-ylmethyl)-piperidin-4-one |...)
Show SMILES O=C1CCN(Cc2ccccc2)CC1Cc1c[nH]c2ccccc12
Show InChI InChI=1S/C21H22N2O/c24-21-10-11-23(14-16-6-2-1-3-7-16)15-18(21)12-17-13-22-20-9-5-4-8-19(17)20/h1-9,13,18,22H,10-12,14-15H2
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n/an/a 1.60E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity towards CCK-A receptor in rat pancreas using [125I]-Bolton-Hunter CCK-8 as radioligand; Value ranges from 12-20 uM

Bioorg Med Chem Lett 4: 525-530 (1994)


Article DOI: 10.1016/0960-894X(94)80030-8
BindingDB Entry DOI: 10.7270/Q2BV7GKD
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%