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PubMed code 1992147

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))
BDBM50011198
PNG
(3-({1-[2-tert-Butoxycarbonylamino-3-(1H-indol-3-yl...)
Show SMILES CCC[C@@H]1CCN([C@@H]1C(=O)NC(CC(O)=O)C(=O)NC(Cc1ccccc1)C(N)=O)C(=O)C(Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C37H48N6O8/c1-5-11-23-16-17-43(35(49)29(42-36(50)51-37(2,3)4)19-24-21-39-26-15-10-9-14-25(24)26)31(23)34(48)41-28(20-30(44)45)33(47)40-27(32(38)46)18-22-12-7-6-8-13-22/h6-10,12-15,21,23,27-29,31,39H,5,11,16-20H2,1-4H3,(H2,38,46)(H,40,47)(H,41,48)(H,42,50)(H,44,45)/t23-,27?,28?,29?,31+/m1/s1
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n/an/a 1.90n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Compound was tested for its inhibitory activity in cortical cholecystokinin type B receptor in guinea pig


Citation and Details
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (human))
BDBM50011196
PNG
(3-{2-[2-tert-Butoxycarbonylamino-3-(1H-indol-3-yl)...)
Show SMILES CSCCC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)NC(CC(O)=O)C(=O)NC(Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C34H44N6O8S/c1-34(2,3)48-33(47)40-26(17-21-19-36-23-13-9-8-12-22(21)23)31(45)37-24(14-15-49-4)30(44)39-27(18-28(41)42)32(46)38-25(29(35)43)16-20-10-6-5-7-11-20/h5-13,19,24-27,36H,14-18H2,1-4H3,(H2,35,43)(H,37,45)(H,38,46)(H,39,44)(H,40,47)(H,41,42)
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n/an/a 25n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Compound was tested for its inhibitory activity in cortical cholecystokinin type B receptor in guinea pig


Citation and Details
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (human))
BDBM50011197
PNG
(3-{2-[2-tert-Butoxycarbonylamino-3-(1H-indol-3-yl)...)
Show SMILES CCCC[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/c1-5-6-15-25(31(45)40-28(19-29(42)43)33(47)39-26(30(36)44)17-21-12-8-7-9-13-21)38-32(46)27(41-34(48)49-35(2,3)4)18-22-20-37-24-16-11-10-14-23(22)24/h7-14,16,20,25-28,37H,5-6,15,17-19H2,1-4H3,(H2,36,44)(H,38,46)(H,39,47)(H,40,45)(H,41,48)(H,42,43)/t25-,26-,27-,28-/m0/s1
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n/an/a 65n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Compound was tested for its inhibitory activity in cortical cholecystokinin type B receptor in guinea pig


Citation and Details
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (human))
BDBM50011195
PNG
(3-({1-[2-tert-Butoxycarbonylamino-3-(1H-indol-3-yl...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C34H42N6O8/c1-34(2,3)48-33(47)39-26(17-21-19-36-23-13-8-7-12-22(21)23)32(46)40-15-9-14-27(40)31(45)38-25(18-28(41)42)30(44)37-24(29(35)43)16-20-10-5-4-6-11-20/h4-8,10-13,19,24-27,36H,9,14-18H2,1-3H3,(H2,35,43)(H,37,44)(H,38,45)(H,39,47)(H,41,42)/t24-,25-,26-,27-/m0/s1
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n/an/a 750n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Compound was tested for its inhibitory activity in cortical cholecystokinin type B receptor in guinea pig


Citation and Details
More data for this
Ligand-Target Pair
Cholecystokinin A receptor


(Cavia porcellus)
BDBM50011196
PNG
(3-{2-[2-tert-Butoxycarbonylamino-3-(1H-indol-3-yl)...)
Show SMILES CSCCC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)NC(CC(O)=O)C(=O)NC(Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C34H44N6O8S/c1-34(2,3)48-33(47)40-26(17-21-19-36-23-13-9-8-12-22(21)23)31(45)37-24(14-15-49-4)30(44)39-27(18-28(41)42)32(46)38-25(29(35)43)16-20-10-6-5-7-11-20/h5-13,19,24-27,36H,14-18H2,1-4H3,(H2,35,43)(H,37,45)(H,38,46)(H,39,44)(H,40,47)(H,41,42)
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n/an/a 1.80E+3n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Compound was tested for its inhibitory activity in pancreatic cholecystokinin type A receptor in guinea pig


Citation and Details
More data for this
Ligand-Target Pair
Cholecystokinin A receptor


(Cavia porcellus)
BDBM50011195
PNG
(3-({1-[2-tert-Butoxycarbonylamino-3-(1H-indol-3-yl...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C34H42N6O8/c1-34(2,3)48-33(47)39-26(17-21-19-36-23-13-8-7-12-22(21)23)32(46)40-15-9-14-27(40)31(45)38-25(18-28(41)42)30(44)37-24(29(35)43)16-20-10-5-4-6-11-20/h4-8,10-13,19,24-27,36H,9,14-18H2,1-3H3,(H2,35,43)(H,37,44)(H,38,45)(H,39,47)(H,41,42)/t24-,25-,26-,27-/m0/s1
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n/an/a 2.10E+3n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Compound was tested for its inhibitory activity in pancreatic cholecystokinin type A receptor in guinea pig


Citation and Details
More data for this
Ligand-Target Pair
Cholecystokinin A receptor


(Cavia porcellus)
BDBM50011198
PNG
(3-({1-[2-tert-Butoxycarbonylamino-3-(1H-indol-3-yl...)
Show SMILES CCC[C@@H]1CCN([C@@H]1C(=O)NC(CC(O)=O)C(=O)NC(Cc1ccccc1)C(N)=O)C(=O)C(Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C37H48N6O8/c1-5-11-23-16-17-43(35(49)29(42-36(50)51-37(2,3)4)19-24-21-39-26-15-10-9-14-25(24)26)31(23)34(48)41-28(20-30(44)45)33(47)40-27(32(38)46)18-22-12-7-6-8-13-22/h6-10,12-15,21,23,27-29,31,39H,5,11,16-20H2,1-4H3,(H2,38,46)(H,40,47)(H,41,48)(H,42,50)(H,44,45)/t23-,27?,28?,29?,31+/m1/s1
MMDB

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n/an/a 2.70E+3n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Compound was tested for its inhibitory activity in pancreatic cholecystokinin type A receptor in guinea pig


Citation and Details
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (human))
BDBM50011199
PNG
(3-{2-[2-tert-Butoxycarbonylamino-3-(1H-indol-3-yl)...)
Show SMILES 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/C32H40N6O8/c1-18(28(42)37-25(16-26(39)40)30(44)36-23(27(33)41)14-19-10-6-5-7-11-19)35-29(43)24(38-31(45)46-32(2,3)4)15-20-17-34-22-13-9-8-12-21(20)22/h5-13,17-18,23-25,34H,14-16H2,1-4H3,(H2,33,41)(H,35,43)(H,36,44)(H,37,42)(H,38,45)(H,39,40)/t18-,23-,24-,25-/m0/s1
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n/an/a 3.84E+3n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Compound was tested for its inhibitory activity in cortical cholecystokinin type B receptor in guinea pig


Citation and Details
More data for this
Ligand-Target Pair
Cholecystokinin A receptor


(Cavia porcellus)
BDBM50011197
PNG
(3-{2-[2-tert-Butoxycarbonylamino-3-(1H-indol-3-yl)...)
Show SMILES CCCC[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/c1-5-6-15-25(31(45)40-28(19-29(42)43)33(47)39-26(30(36)44)17-21-12-8-7-9-13-21)38-32(46)27(41-34(48)49-35(2,3)4)18-22-20-37-24-16-11-10-14-23(22)24/h7-14,16,20,25-28,37H,5-6,15,17-19H2,1-4H3,(H2,36,44)(H,38,46)(H,39,47)(H,40,45)(H,41,48)(H,42,43)/t25-,26-,27-,28-/m0/s1
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n/an/a 4.00E+3n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Compound was tested for its inhibitory activity in pancreatic cholecystokinin type A receptor in guinea pig


Citation and Details
More data for this
Ligand-Target Pair
Cholecystokinin A receptor


(Cavia porcellus)
BDBM50011199
PNG
(3-{2-[2-tert-Butoxycarbonylamino-3-(1H-indol-3-yl)...)
Show SMILES 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/C32H40N6O8/c1-18(28(42)37-25(16-26(39)40)30(44)36-23(27(33)41)14-19-10-6-5-7-11-19)35-29(43)24(38-31(45)46-32(2,3)4)15-20-17-34-22-13-9-8-12-21(20)22/h5-13,17-18,23-25,34H,14-16H2,1-4H3,(H2,33,41)(H,35,43)(H,36,44)(H,37,42)(H,38,45)(H,39,40)/t18-,23-,24-,25-/m0/s1
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n/an/a 1.03E+4n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Compound was tested for its inhibitory activity in pancreatic cholecystokinin type A receptor in guinea pig


Citation and Details
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%