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PubMed code 8978852

Compile data set for download or QSAR
Found 10 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


(Homo sapiens (Human))
BDBM21147
PNG
((3S)-3-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(3S)-3-...)
Show SMILES CSCC[C@H](NC(=O)[C@H](Cc1ccc(OS(O)(=O)=O)cc1)NC(=O)[C@@H](N)CC(O)=O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C49H62N10O16S3/c1-76-18-16-34(55-47(69)37(58-44(66)32(50)23-41(61)62)21-28-12-14-30(15-13-28)75-78(72,73)74)45(67)53-26-40(60)54-38(22-29-25-52-33-11-7-6-10-31(29)33)48(70)56-35(17-19-77-2)46(68)59-39(24-42(63)64)49(71)57-36(43(51)65)20-27-8-4-3-5-9-27/h3-15,25,32,34-39,52H,16-24,26,50H2,1-2H3,(H2,51,65)(H,53,67)(H,54,60)(H,55,69)(H,56,70)(H,57,71)(H,58,66)(H,59,68)(H,61,62)(H,63,64)(H,72,73,74)/t32-,34-,35-,36-,37-,38-,39-/m0/s1
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n/an/a 0.320n/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Compound was tested in vitro for its ability to displace [125I]Bolton-Hunter CCK-8 from membrane preparation isolated from CHO-KI cells stably transf...


J Med Chem 39: 5236-45 (1997)


Article DOI: 10.1021/jm9601664
BindingDB Entry DOI: 10.7270/Q2PG1T0Z
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (Human))
BDBM21147
PNG
((3S)-3-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(3S)-3-...)
Show SMILES CSCC[C@H](NC(=O)[C@H](Cc1ccc(OS(O)(=O)=O)cc1)NC(=O)[C@@H](N)CC(O)=O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C49H62N10O16S3/c1-76-18-16-34(55-47(69)37(58-44(66)32(50)23-41(61)62)21-28-12-14-30(15-13-28)75-78(72,73)74)45(67)53-26-40(60)54-38(22-29-25-52-33-11-7-6-10-31(29)33)48(70)56-35(17-19-77-2)46(68)59-39(24-42(63)64)49(71)57-36(43(51)65)20-27-8-4-3-5-9-27/h3-15,25,32,34-39,52H,16-24,26,50H2,1-2H3,(H2,51,65)(H,53,67)(H,54,60)(H,55,69)(H,56,70)(H,57,71)(H,58,66)(H,59,68)(H,61,62)(H,63,64)(H,72,73,74)/t32-,34-,35-,36-,37-,38-,39-/m0/s1
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n/an/a 0.630n/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Compound was tested in vitro for its ability to displace [125I]Bolton-Hunter CCK-8 from membrane preparation isolated from CHO-KI cells stably transf...


J Med Chem 39: 5236-45 (1997)


Article DOI: 10.1021/jm9601664
BindingDB Entry DOI: 10.7270/Q2PG1T0Z
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (Human))
BDBM50422183
PNG
(CHEMBL358778)
Show SMILES COC(=O)n1c(cc2ccccc12)C(=O)NC1C(=O)N(CC(=O)N(C(C)C)c2ccccc2)c2ccccc2N(c2ccccc2)C1=O
Show InChI InChI=1S/C37H33N5O6/c1-24(2)40(26-15-6-4-7-16-26)32(43)23-39-29-20-12-13-21-30(29)41(27-17-8-5-9-18-27)36(46)33(35(39)45)38-34(44)31-22-25-14-10-11-19-28(25)42(31)37(47)48-3/h4-22,24,33H,23H2,1-3H3,(H,38,44)
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n/an/a 10n/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Compound was tested in vitro for its ability to displace [125I]Bolton-Hunter CCK-8 from membrane preparation isolated from CHO-KI cells stably transf...


J Med Chem 39: 5236-45 (1997)


Article DOI: 10.1021/jm9601664
BindingDB Entry DOI: 10.7270/Q2PG1T0Z
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (Human))
BDBM50329178
PNG
((S)-3-(3-(1-(2-(isopropyl(phenyl)amino)-2-oxoethyl...)
Show SMILES CC(C)N(C(=O)CN1c2ccccc2N(c2ccccc2)C(=O)[C@@H](NC(=O)Nc2cccc(c2)C(O)=O)C1=O)c1ccccc1
Show InChI InChI=1S/C34H31N5O6/c1-22(2)38(25-14-5-3-6-15-25)29(40)21-37-27-18-9-10-19-28(27)39(26-16-7-4-8-17-26)32(42)30(31(37)41)36-34(45)35-24-13-11-12-23(20-24)33(43)44/h3-20,22,30H,21H2,1-2H3,(H,43,44)(H2,35,36,45)/t30-/m0/s1
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n/an/a 10n/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Compound was tested in vitro for its ability to displace [125I]Bolton-Hunter CCK-8 from membrane preparation isolated from CHO-KI cells stably transf...


J Med Chem 39: 5236-45 (1997)


Article DOI: 10.1021/jm9601664
BindingDB Entry DOI: 10.7270/Q2PG1T0Z
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (Human))
BDBM50422182
PNG
(CHEMBL356408)
Show SMILES CC(C)N(C(=O)CN1c2ccccc2N(c2ccccc2)C(=O)C(NC(=O)c2cc3ccccc3[nH]2)C1=O)c1ccccc1
Show InChI InChI=1S/C35H31N5O4/c1-23(2)39(25-14-5-3-6-15-25)31(41)22-38-29-19-11-12-20-30(29)40(26-16-7-4-8-17-26)35(44)32(34(38)43)37-33(42)28-21-24-13-9-10-18-27(24)36-28/h3-21,23,32,36H,22H2,1-2H3,(H,37,42)
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n/an/a 16n/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Compound was tested in vitro for its ability to displace [125I]Bolton-Hunter CCK-8 from membrane preparation isolated from CHO-KI cells stably transf...


J Med Chem 39: 5236-45 (1997)


Article DOI: 10.1021/jm9601664
BindingDB Entry DOI: 10.7270/Q2PG1T0Z
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (Human))
BDBM50072427
PNG
(1-(1-(2-(isopropyl(phenyl)amino)-2-oxoethyl)-2,4-d...)
Show SMILES CC(C)N(C(=O)CN1c2ccccc2N(c2ccccc2)C(=O)C(NC(=O)Nc2ccccc2)C1=O)c1ccccc1
Show InChI InChI=1S/C33H31N5O4/c1-23(2)37(25-16-8-4-9-17-25)29(39)22-36-27-20-12-13-21-28(27)38(26-18-10-5-11-19-26)32(41)30(31(36)40)35-33(42)34-24-14-6-3-7-15-24/h3-21,23,30H,22H2,1-2H3,(H2,34,35,42)
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n/an/a 25n/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Compound was tested in vitro for its ability to displace [125I]Bolton-Hunter CCK-8 from membrane preparation isolated from CHO-KI cells stably transf...


J Med Chem 39: 5236-45 (1997)


Article DOI: 10.1021/jm9601664
BindingDB Entry DOI: 10.7270/Q2PG1T0Z
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (Human))
BDBM50072427
PNG
(1-(1-(2-(isopropyl(phenyl)amino)-2-oxoethyl)-2,4-d...)
Show SMILES CC(C)N(C(=O)CN1c2ccccc2N(c2ccccc2)C(=O)C(NC(=O)Nc2ccccc2)C1=O)c1ccccc1
Show InChI InChI=1S/C33H31N5O4/c1-23(2)37(25-16-8-4-9-17-25)29(39)22-36-27-20-12-13-21-28(27)38(26-18-10-5-11-19-26)32(41)30(31(36)40)35-33(42)34-24-14-6-3-7-15-24/h3-21,23,30H,22H2,1-2H3,(H2,34,35,42)
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n/an/a 50n/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Compound was tested in vitro for its ability to displace [125I]Bolton-Hunter CCK-8 from membrane preparation isolated from CHO-KI cells stably transf...


J Med Chem 39: 5236-45 (1997)


Article DOI: 10.1021/jm9601664
BindingDB Entry DOI: 10.7270/Q2PG1T0Z
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (Human))
BDBM50329178
PNG
((S)-3-(3-(1-(2-(isopropyl(phenyl)amino)-2-oxoethyl...)
Show SMILES CC(C)N(C(=O)CN1c2ccccc2N(c2ccccc2)C(=O)[C@@H](NC(=O)Nc2cccc(c2)C(O)=O)C1=O)c1ccccc1
Show InChI InChI=1S/C34H31N5O6/c1-22(2)38(25-14-5-3-6-15-25)29(40)21-37-27-18-9-10-19-28(27)39(26-16-7-4-8-17-26)32(42)30(31(37)41)36-34(45)35-24-13-11-12-23(20-24)33(43)44/h3-20,22,30H,21H2,1-2H3,(H,43,44)(H2,35,36,45)/t30-/m0/s1
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n/an/a 126n/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Compound was tested in vitro for its ability to displace [125I]Bolton-Hunter CCK-8 from membrane preparation isolated from CHO-KI cells stably transf...


J Med Chem 39: 5236-45 (1997)


Article DOI: 10.1021/jm9601664
BindingDB Entry DOI: 10.7270/Q2PG1T0Z
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (Human))
BDBM50422183
PNG
(CHEMBL358778)
Show SMILES COC(=O)n1c(cc2ccccc12)C(=O)NC1C(=O)N(CC(=O)N(C(C)C)c2ccccc2)c2ccccc2N(c2ccccc2)C1=O
Show InChI InChI=1S/C37H33N5O6/c1-24(2)40(26-15-6-4-7-16-26)32(43)23-39-29-20-12-13-21-30(29)41(27-17-8-5-9-18-27)36(46)33(35(39)45)38-34(44)31-22-25-14-10-11-19-28(25)42(31)37(47)48-3/h4-22,24,33H,23H2,1-3H3,(H,38,44)
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n/an/a 200n/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Compound was tested in vitro for its ability to displace [125I]Bolton-Hunter CCK-8 from membrane preparation isolated from CHO-KI cells stably transf...


J Med Chem 39: 5236-45 (1997)


Article DOI: 10.1021/jm9601664
BindingDB Entry DOI: 10.7270/Q2PG1T0Z
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (Human))
BDBM50422182
PNG
(CHEMBL356408)
Show SMILES CC(C)N(C(=O)CN1c2ccccc2N(c2ccccc2)C(=O)C(NC(=O)c2cc3ccccc3[nH]2)C1=O)c1ccccc1
Show InChI InChI=1S/C35H31N5O4/c1-23(2)39(25-14-5-3-6-15-25)31(41)22-38-29-19-11-12-20-30(29)40(26-16-7-4-8-17-26)35(44)32(34(38)43)37-33(42)28-21-24-13-9-10-18-27(24)36-28/h3-21,23,32,36H,22H2,1-2H3,(H,37,42)
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n/an/a 316n/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Compound was tested in vitro for its ability to displace [125I]Bolton-Hunter CCK-8 from membrane preparation isolated from CHO-KI cells stably transf...


J Med Chem 39: 5236-45 (1997)


Article DOI: 10.1021/jm9601664
BindingDB Entry DOI: 10.7270/Q2PG1T0Z
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%