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Compile Data Set for Download or QSAR

Found 11 hits Enz. Inhib. hit(s) with all data for entry = 50002794   
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))
BDBM50024328
PNG
(3-{2-[2-tert-Butoxycarbonylamino-3-(1H-indol-3-yl)...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N[C@H](CC(O)=O)NC(=O)C(Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C35H46N6O8/c1-20(2)15-26(33(47)41-28(18-29(42)43)40-31(45)24(30(36)44)16-21-11-7-6-8-12-21)38-32(46)27(39-34(48)49-35(3,4)5)17-22-19-37-25-14-10-9-13-23(22)25/h6-14,19-20,24,26-28,37H,15-18H2,1-5H3,(H2,36,44)(H,38,46)(H,39,48)(H,40,45)(H,41,47)(H,42,43)/t24?,26-,27+,28+/m0/s1
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n/an/a 90n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity for binding of [125I]-(Nle11)-HG-13 to gastrin receptor on isolated rabbit gastric mucosal cells.


J Med Chem 30: 758-63 (1987)


Article DOI: 10.1021/jm00388a002
BindingDB Entry DOI: 10.7270/Q2CV4GRT
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (Human))
BDBM50024330
PNG
(3-(3-Benzyl-ureido)-3-{2-[2-tert-butoxycarbonylami...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C35H46N6O8/c1-20(2)15-26(31(45)40-28(18-29(42)43)33(47)38-25(30(36)44)16-21-11-7-6-8-12-21)39-32(46)27(41-34(48)49-35(3,4)5)17-22-19-37-24-14-10-9-13-23(22)24/h6-14,19-20,25-28,37H,15-18H2,1-5H3,(H2,36,44)(H,38,47)(H,39,46)(H,40,45)(H,41,48)(H,42,43)/t25-,26-,27-,28-/m0/s1
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n/an/a 300n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity for binding of [125I]-(Nle11)-HG-13 to gastrin receptor on isolated rabbit gastric mucosal cells.


J Med Chem 30: 758-63 (1987)


Article DOI: 10.1021/jm00388a002
BindingDB Entry DOI: 10.7270/Q2CV4GRT
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (Human))
BDBM50024327
PNG
(CHEMBL349888 | N-{1-[2-tert-Butoxycarbonylamino-3-...)
Show SMILES CC(C)C[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)C(Cc1ccccc1)C(N)=O)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C35H46N6O8/c1-20(2)15-28(41-33(47)27(18-29(42)43)38-31(45)24(30(36)44)16-21-11-7-6-8-12-21)40-32(46)26(39-34(48)49-35(3,4)5)17-22-19-37-25-14-10-9-13-23(22)25/h6-14,19-20,24,26-28,37H,15-18H2,1-5H3,(H2,36,44)(H,38,45)(H,39,48)(H,40,46)(H,41,47)(H,42,43)/t24?,26-,27+,28-/m1/s1
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n/an/a 1.20E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity for binding of [125I]-(Nle11)-HG-13 to gastrin receptor on isolated rabbit gastric mucosal cells.


J Med Chem 30: 758-63 (1987)


Article DOI: 10.1021/jm00388a002
BindingDB Entry DOI: 10.7270/Q2CV4GRT
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (Human))
BDBM50024332
PNG
(3-{2-[2-tert-Butoxycarbonylamino-3-(1H-indol-3-yl)...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N[C@H](CC(O)=O)NC(=O)CCc1ccccc1
Show InChI InChI=1S/C34H45N5O7/c1-21(2)17-26(32(44)39-28(19-30(41)42)38-29(40)16-15-22-11-7-6-8-12-22)36-31(43)27(37-33(45)46-34(3,4)5)18-23-20-35-25-14-10-9-13-24(23)25/h6-14,20-21,26-28,35H,15-19H2,1-5H3,(H,36,43)(H,37,45)(H,38,40)(H,39,44)(H,41,42)/t26-,27+,28+/m0/s1
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n/an/a 6.00E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity for binding of [125I]-(Nle11)-HG-13 to gastrin receptor on isolated rabbit gastric mucosal cells.


J Med Chem 30: 758-63 (1987)


Article DOI: 10.1021/jm00388a002
BindingDB Entry DOI: 10.7270/Q2CV4GRT
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (Human))
BDBM50024335
PNG
(3-(3-Benzyl-ureido)-N-{1-[2-tert-butoxycarbonylami...)
Show SMILES CCCC[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)NCc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C33H44N6O7/c1-5-6-16-27(39-30(43)26(18-28(40)41)36-31(44)35-19-21-12-8-7-9-13-21)38-29(42)25(37-32(45)46-33(2,3)4)17-22-20-34-24-15-11-10-14-23(22)24/h7-15,20,25-27,34H,5-6,16-19H2,1-4H3,(H,37,45)(H,38,42)(H,39,43)(H,40,41)(H2,35,36,44)/t25-,26+,27-/m1/s1
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n/an/a 1.50E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity for binding of [125I]-(Nle11)-HG-13 to gastrin receptor on isolated rabbit gastric mucosal cells.


J Med Chem 30: 758-63 (1987)


Article DOI: 10.1021/jm00388a002
BindingDB Entry DOI: 10.7270/Q2CV4GRT
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (Human))
BDBM50452439
PNG
(CHEMBL2373213)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N[C@H](CC(O)=O)NC(=O)NCc1ccccc1
Show InChI InChI=1S/C33H44N6O7/c1-20(2)15-25(30(43)38-27(17-28(40)41)39-31(44)35-18-21-11-7-6-8-12-21)36-29(42)26(37-32(45)46-33(3,4)5)16-22-19-34-24-14-10-9-13-23(22)24/h6-14,19-20,25-27,34H,15-18H2,1-5H3,(H,36,42)(H,37,45)(H,38,43)(H,40,41)(H2,35,39,44)/t25-,26-,27-/m0/s1
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n/an/a 2.50E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity for binding of [125I]-(Nle11)-HG-13 to gastrin receptor on isolated rabbit gastric mucosal cells.


J Med Chem 30: 758-63 (1987)


Article DOI: 10.1021/jm00388a002
BindingDB Entry DOI: 10.7270/Q2CV4GRT
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (Human))
BDBM50024331
PNG
(3-Benzyloxycarbonylamino-N-{1-[1-(2-butoxycarbonyl...)
Show SMILES CCCCOC(=O)CCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CCCC)NC(=O)[C@H](CC(O)=O)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C36H47N5O9/c1-3-5-15-28(39-35(47)30(21-31(42)43)41-36(48)50-23-24-12-8-7-9-13-24)34(46)40-29(20-25-22-38-27-16-11-10-14-26(25)27)33(45)37-18-17-32(44)49-19-6-4-2/h7-14,16,22,28-30,38H,3-6,15,17-21,23H2,1-2H3,(H,37,45)(H,39,47)(H,40,46)(H,41,48)(H,42,43)/t28-,29+,30+/m1/s1
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n/an/a 7.50E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity for binding of [125I]-(Nle11)-HG-13 to gastrin receptor on isolated rabbit gastric mucosal cells.


J Med Chem 30: 758-63 (1987)


Article DOI: 10.1021/jm00388a002
BindingDB Entry DOI: 10.7270/Q2CV4GRT
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (Human))
BDBM50024329
PNG
(3-(3-Benzyl-ureido)-N-{1-[1-(2-butoxycarbonyl-ethy...)
Show SMILES CCCCOC(=O)CCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CCCC)NC(=O)[C@H](CC(O)=O)NC(=O)NCc1ccccc1
Show InChI InChI=1S/C36H48N6O8/c1-3-5-15-28(40-35(48)30(21-31(43)44)42-36(49)39-22-24-12-8-7-9-13-24)34(47)41-29(20-25-23-38-27-16-11-10-14-26(25)27)33(46)37-18-17-32(45)50-19-6-4-2/h7-14,16,23,28-30,38H,3-6,15,17-22H2,1-2H3,(H,37,46)(H,40,48)(H,41,47)(H,43,44)(H2,39,42,49)/t28-,29+,30+/m1/s1
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n/an/a 7.80E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity for binding of [125I]-(Nle11)-HG-13 to gastrin receptor on isolated rabbit gastric mucosal cells.


J Med Chem 30: 758-63 (1987)


Article DOI: 10.1021/jm00388a002
BindingDB Entry DOI: 10.7270/Q2CV4GRT
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (Human))
BDBM50024333
PNG
(CHEMBL351531 | N-{1-[1-(2-Butoxycarbonyl-ethylcarb...)
Show SMILES CCCCOC(=O)CCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CCCC)NC(=O)[C@H](CC(O)=O)NC(=O)CCc1ccccc1
Show InChI InChI=1S/C37H49N5O8/c1-3-5-15-29(41-37(49)31(23-33(44)45)40-32(43)18-17-25-12-8-7-9-13-25)36(48)42-30(22-26-24-39-28-16-11-10-14-27(26)28)35(47)38-20-19-34(46)50-21-6-4-2/h7-14,16,24,29-31,39H,3-6,15,17-23H2,1-2H3,(H,38,47)(H,40,43)(H,41,49)(H,42,48)(H,44,45)/t29-,30+,31+/m1/s1
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n/an/a 8.10E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity for binding of [125I]-(Nle11)-HG-13 to gastrin receptor on isolated rabbit gastric mucosal cells.


J Med Chem 30: 758-63 (1987)


Article DOI: 10.1021/jm00388a002
BindingDB Entry DOI: 10.7270/Q2CV4GRT
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (Human))
BDBM50024334
PNG
(CHEMBL163253 | N-{1-[2-tert-Butoxycarbonylamino-3-...)
Show SMILES CCCC[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)CCc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C34H45N5O7/c1-5-6-16-28(39-32(44)27(20-30(41)42)36-29(40)18-17-22-12-8-7-9-13-22)38-31(43)26(37-33(45)46-34(2,3)4)19-23-21-35-25-15-11-10-14-24(23)25/h7-15,21,26-28,35H,5-6,16-20H2,1-4H3,(H,36,40)(H,37,45)(H,38,43)(H,39,44)(H,41,42)/t26-,27+,28-/m1/s1
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n/an/a 1.10E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity for binding of [125I]-(Nle11)-HG-13 to gastrin receptor on isolated rabbit gastric mucosal cells.


J Med Chem 30: 758-63 (1987)


Article DOI: 10.1021/jm00388a002
BindingDB Entry DOI: 10.7270/Q2CV4GRT
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (Human))
BDBM50014888
PNG
(4-Benzoylamino-4-dipropylcarbamoyl-butyric acid | ...)
Show SMILES CCCN(CCC)C(=O)C(CCC(O)=O)NC(=O)c1ccccc1
Show InChI InChI=1S/C18H26N2O4/c1-3-12-20(13-4-2)18(24)15(10-11-16(21)22)19-17(23)14-8-6-5-7-9-14/h5-9,15H,3-4,10-13H2,1-2H3,(H,19,23)(H,21,22)
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n/an/a 2.50E+6n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity for binding of [125I]-(Nle11)-HG-13 to gastrin receptor on isolated rabbit gastric mucosal cells.


J Med Chem 30: 758-63 (1987)


Article DOI: 10.1021/jm00388a002
BindingDB Entry DOI: 10.7270/Q2CV4GRT
More data for this
Ligand-Target Pair