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Compile Data Set for Download or QSAR

Found 82 hits with Last Name = 'skeean' and Initial = 'r'   
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
Renin


(Homo sapiens (Human))
BDBM50012250
PNG
(CHEMBL58947 | N-(1-Cyclohexylmethyl-2,3-dihydroxy-...)
Show SMILES COC(=O)CC(NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@H](O)CC(C)C
Show InChI InChI=1S/C32H52N4O9S/c1-22(2)18-28(37)30(39)25(19-23-10-6-4-7-11-23)33-31(40)26(21-29(38)44-3)34-32(41)27(20-24-12-8-5-9-13-24)35-46(42,43)36-14-16-45-17-15-36/h5,8-9,12-13,22-23,25-28,30,35,37,39H,4,6-7,10-11,14-21H2,1-3H3,(H,33,40)(H,34,41)/t25-,26?,27-,28+,30+/m0/s1
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n/an/a 0.180n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibition of monkey plasma renin


J Med Chem 34: 1935-43 (1991)


BindingDB Entry DOI: 10.7270/Q2NG4R73
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50012246
PNG
(CHEMBL58153 | N-(1-Cyclohexylmethyl-2,3-dihydroxy-...)
Show SMILES COC(=O)C(NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@H](O)CC(C)C
Show InChI InChI=1S/C31H50N4O9S/c1-21(2)18-26(36)28(37)24(19-22-10-6-4-7-11-22)32-30(39)27(31(40)43-3)33-29(38)25(20-23-12-8-5-9-13-23)34-45(41,42)35-14-16-44-17-15-35/h5,8-9,12-13,21-22,24-28,34,36-37H,4,6-7,10-11,14-20H2,1-3H3,(H,32,39)(H,33,38)/t24-,25-,26+,27?,28+/m0/s1
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n/an/a 0.190n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibition of monkey plasma renin


J Med Chem 34: 1935-43 (1991)


BindingDB Entry DOI: 10.7270/Q2NG4R73
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50012246
PNG
(CHEMBL58153 | N-(1-Cyclohexylmethyl-2,3-dihydroxy-...)
Show SMILES COC(=O)C(NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@H](O)CC(C)C
Show InChI InChI=1S/C31H50N4O9S/c1-21(2)18-26(36)28(37)24(19-22-10-6-4-7-11-22)32-30(39)27(31(40)43-3)33-29(38)25(20-23-12-8-5-9-13-23)34-45(41,42)35-14-16-44-17-15-35/h5,8-9,12-13,21-22,24-28,34,36-37H,4,6-7,10-11,14-20H2,1-3H3,(H,32,39)(H,33,38)/t24-,25-,26+,27?,28+/m0/s1
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n/an/a 0.190n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibition of monkey plasma renin


J Med Chem 34: 1935-43 (1991)


BindingDB Entry DOI: 10.7270/Q2NG4R73
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50282993
PNG
((2S,4R)-4-Cyclohexyl-2-hydroxy-3-((R)-3-methylsulf...)
Show SMILES CSC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C(=O)OC(C)C
Show InChI InChI=1S/C31H48N4O7S/c1-21(2)42-30(39)27(36)24(18-22-10-6-4-7-11-22)32-29(38)26(20-43-3)33-28(37)25(19-23-12-8-5-9-13-23)34-31(40)35-14-16-41-17-15-35/h5,8-9,12-13,21-22,24-27,36H,4,6-7,10-11,14-20H2,1-3H3,(H,32,38)(H,33,37)(H,34,40)/t24-,25-,26-,27+/m0/s1
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n/an/a 0.200n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibition of monkey plasma renin


J Med Chem 34: 1935-43 (1991)


BindingDB Entry DOI: 10.7270/Q2NG4R73
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50012251
PNG
(2-{2-(1-Cyclohexylmethyl-2,3-dihydroxy-5-methyl-he...)
Show SMILES CC(C)C[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)C(NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)NC(Cc1cnc[nH]1)C(O)=O
Show InChI InChI=1S/C36H55N7O10S/c1-23(2)17-30(44)32(45)27(18-24-9-5-3-6-10-24)39-34(47)31(35(48)40-29(36(49)50)20-26-21-37-22-38-26)41-33(46)28(19-25-11-7-4-8-12-25)42-54(51,52)43-13-15-53-16-14-43/h4,7-8,11-12,21-24,27-32,42,44-45H,3,5-6,9-10,13-20H2,1-2H3,(H,37,38)(H,39,47)(H,40,48)(H,41,46)(H,49,50)/t27-,28-,29?,30+,31?,32+/m0/s1
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n/an/a 0.230n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibition of monkey plasma renin


J Med Chem 34: 1935-43 (1991)


BindingDB Entry DOI: 10.7270/Q2NG4R73
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50012246
PNG
(CHEMBL58153 | N-(1-Cyclohexylmethyl-2,3-dihydroxy-...)
Show SMILES COC(=O)C(NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@H](O)CC(C)C
Show InChI InChI=1S/C31H50N4O9S/c1-21(2)18-26(36)28(37)24(19-22-10-6-4-7-11-22)32-30(39)27(31(40)43-3)33-29(38)25(20-23-12-8-5-9-13-23)34-45(41,42)35-14-16-44-17-15-35/h5,8-9,12-13,21-22,24-28,34,36-37H,4,6-7,10-11,14-20H2,1-3H3,(H,32,39)(H,33,38)/t24-,25-,26+,27?,28+/m0/s1
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n/an/a 0.280n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibitory concentration against human renin


J Med Chem 34: 1935-43 (1991)


BindingDB Entry DOI: 10.7270/Q2NG4R73
More data for this
Ligand-Target Pair
Gastrin/cholecystokinin type B receptor


(Homo sapiens (Human))
BDBM50035820
PNG
(Ac-Trp-L-3-MPt(Pr)-Asp-Phe-NH2 | CHEMBL37830)
Show SMILES CCCS[C@@H]1CCN([C@H]1C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O
Show InChI InChI=1S/C34H42N6O7S/c1-3-15-48-28-13-14-40(34(47)27(37-20(2)41)17-22-19-36-24-12-8-7-11-23(22)24)30(28)33(46)39-26(18-29(42)43)32(45)38-25(31(35)44)16-21-9-5-4-6-10-21/h4-12,19,25-28,30,36H,3,13-18H2,1-2H3,(H2,35,44)(H,37,41)(H,38,45)(H,39,46)(H,42,43)/t25-,26-,27-,28+,30+/m0/s1
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n/an/a 0.450n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity towards Cholecystokinin type B receptor by displacement of [125I]-BH-CCK-8 from human jurkat cells


J Med Chem 38: 137-49 (1995)


BindingDB Entry DOI: 10.7270/Q2QN65TS
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50012249
PNG
(CHEMBL58256 | N-(1-Cyclohexylmethyl-2,3-dihydroxy-...)
Show SMILES CC(C)C[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)C(NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)OC(C)C
Show InChI InChI=1S/C33H54N4O9S/c1-22(2)19-28(38)30(39)26(20-24-11-7-5-8-12-24)34-32(41)29(33(42)46-23(3)4)35-31(40)27(21-25-13-9-6-10-14-25)36-47(43,44)37-15-17-45-18-16-37/h6,9-10,13-14,22-24,26-30,36,38-39H,5,7-8,11-12,15-21H2,1-4H3,(H,34,41)(H,35,40)/t26-,27-,28+,29?,30+/m0/s1
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n/an/a 0.680n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibition of monkey plasma renin


J Med Chem 34: 1935-43 (1991)


BindingDB Entry DOI: 10.7270/Q2NG4R73
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50006202
PNG
(3-Amino-N-[1-[1-(1-cyclohexylmethyl-2,3-dihydroxy-...)
Show SMILES COc1ccc(C[C@H](NC(=O)CC(C)(C)N)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CC(C)C)cc1
Show InChI InChI=1S/C35H56N6O6/c1-22(2)15-30(42)32(44)27(16-23-9-7-6-8-10-23)40-34(46)29(18-25-20-37-21-38-25)41-33(45)28(39-31(43)19-35(3,4)36)17-24-11-13-26(47-5)14-12-24/h11-14,20-23,27-30,32,42,44H,6-10,15-19,36H2,1-5H3,(H,37,38)(H,39,43)(H,40,46)(H,41,45)/t27-,28-,29-,30-,32+/m0/s1
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n/an/a 0.75n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibition of monkey plasma renin


J Med Chem 34: 1935-43 (1991)


BindingDB Entry DOI: 10.7270/Q2NG4R73
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50012257
PNG
(CHEMBL299252 | N-[1-Cyclohexylmethyl-3,3-difluoro-...)
Show SMILES COC(=O)C(NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)C(=O)C(F)(F)C(=O)NCCN1CCOCC1
Show InChI InChI=1S/C34H50F2N6O10S/c1-50-32(46)28(39-30(44)27(23-25-10-6-3-7-11-25)40-53(48,49)42-16-20-52-21-17-42)31(45)38-26(22-24-8-4-2-5-9-24)29(43)34(35,36)33(47)37-12-13-41-14-18-51-19-15-41/h3,6-7,10-11,24,26-28,40H,2,4-5,8-9,12-23H2,1H3,(H,37,47)(H,38,45)(H,39,44)/t26-,27-,28?/m0/s1
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n/an/a 0.790n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibition of monkey plasma renin


J Med Chem 34: 1935-43 (1991)


BindingDB Entry DOI: 10.7270/Q2NG4R73
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM17941
PNG
((2S,4S,5S)-5-[(2S)-2-[(2S)-2-benzyl-3-[(2-methylpr...)
Show SMILES CCCCNC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)CS(=O)(=O)C(C)(C)C)C(C)C |r|
Show InChI InChI=1S/C39H63N5O6S/c1-7-8-19-41-37(47)32(27(2)3)23-35(45)33(21-29-17-13-10-14-18-29)43-38(48)34(22-31-24-40-26-42-31)44-36(46)30(20-28-15-11-9-12-16-28)25-51(49,50)39(4,5)6/h9,11-12,15-16,24,26-27,29-30,32-35,45H,7-8,10,13-14,17-23,25H2,1-6H3,(H,40,42)(H,41,47)(H,43,48)(H,44,46)/t30-,32+,33+,34+,35+/m1/s1
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n/an/a 0.830n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibition of monkey plasma renin


J Med Chem 34: 1935-43 (1991)


BindingDB Entry DOI: 10.7270/Q2NG4R73
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Renin


(Homo sapiens (Human))
BDBM50012252
PNG
(CHEMBL57492 | N-(1-Cyclohexylmethyl-2,3-dihydroxy-...)
Show SMILES CC(C)C[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)C(NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)OCC=C
Show InChI InChI=1S/C33H52N4O9S/c1-4-17-46-33(42)29(32(41)34-26(21-24-11-7-5-8-12-24)30(39)28(38)20-23(2)3)35-31(40)27(22-25-13-9-6-10-14-25)36-47(43,44)37-15-18-45-19-16-37/h4,6,9-10,13-14,23-24,26-30,36,38-39H,1,5,7-8,11-12,15-22H2,2-3H3,(H,34,41)(H,35,40)/t26-,27-,28+,29?,30+/m0/s1
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n/an/a 0.950n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibition of monkey plasma renin


J Med Chem 34: 1935-43 (1991)


BindingDB Entry DOI: 10.7270/Q2NG4R73
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50012247
PNG
(4-(1-Cyclohexylmethyl-2,3-dihydroxy-5-methyl-hexyl...)
Show SMILES COC(=O)CCC(NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@H](O)CC(C)C
Show InChI InChI=1S/C33H54N4O9S/c1-23(2)20-29(38)31(40)27(21-24-10-6-4-7-11-24)35-32(41)26(14-15-30(39)45-3)34-33(42)28(22-25-12-8-5-9-13-25)36-47(43,44)37-16-18-46-19-17-37/h5,8-9,12-13,23-24,26-29,31,36,38,40H,4,6-7,10-11,14-22H2,1-3H3,(H,34,42)(H,35,41)/t26?,27-,28-,29+,31+/m0/s1
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n/an/a 1.40n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibition of monkey plasma renin


J Med Chem 34: 1935-43 (1991)


BindingDB Entry DOI: 10.7270/Q2NG4R73
More data for this
Ligand-Target Pair
Gastrin/cholecystokinin type B receptor


(Homo sapiens (Human))
BDBM50035832
PNG
(Ac-Trp-L-3-MPt(Et)-Asp-Phe-NH2 | CHEMBL35471)
Show SMILES CCS[C@@H]1CCN([C@H]1C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O
Show InChI InChI=1S/C33H40N6O7S/c1-3-47-27-13-14-39(33(46)26(36-19(2)40)16-21-18-35-23-12-8-7-11-22(21)23)29(27)32(45)38-25(17-28(41)42)31(44)37-24(30(34)43)15-20-9-5-4-6-10-20/h4-12,18,24-27,29,35H,3,13-17H2,1-2H3,(H2,34,43)(H,36,40)(H,37,44)(H,38,45)(H,41,42)/t24-,25-,26-,27+,29+/m0/s1
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n/an/a 1.80n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity towards Cholecystokinin type B receptor by displacement of [125I]-BH-CCK-8 from human jurkat cells


J Med Chem 38: 137-49 (1995)


BindingDB Entry DOI: 10.7270/Q2QN65TS
More data for this
Ligand-Target Pair
Gastrin/cholecystokinin type B receptor


(Homo sapiens (Human))
BDBM50035825
PNG
(Ac-Trp-L-3-MPt(Pr)-Asp-Phe-NH2 | CHEMBL34554)
Show SMILES CCCS[C@H]1CCN([C@H]1C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O
Show InChI InChI=1S/C34H42N6O7S/c1-3-15-48-28-13-14-40(34(47)27(37-20(2)41)17-22-19-36-24-12-8-7-11-23(22)24)30(28)33(46)39-26(18-29(42)43)32(45)38-25(31(35)44)16-21-9-5-4-6-10-21/h4-12,19,25-28,30,36H,3,13-18H2,1-2H3,(H2,35,44)(H,37,41)(H,38,45)(H,39,46)(H,42,43)/t25-,26-,27-,28-,30+/m0/s1
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n/an/a 3.30n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity towards Cholecystokinin type B receptor by displacement of [125I]-BH-CCK-8 from human jurkat cells


J Med Chem 38: 137-49 (1995)


BindingDB Entry DOI: 10.7270/Q2QN65TS
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50012255
PNG
(CHEMBL293328 | N-[1-Cyclohexylmethyl-2-hydroxy-3-(...)
Show SMILES COC(=O)C(NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CC(=O)NCCN1CCOCC1
Show InChI InChI=1S/C34H54N6O10S/c1-48-34(45)31(37-32(43)28(23-26-10-6-3-7-11-26)38-51(46,47)40-16-20-50-21-17-40)33(44)36-27(22-25-8-4-2-5-9-25)29(41)24-30(42)35-12-13-39-14-18-49-19-15-39/h3,6-7,10-11,25,27-29,31,38,41H,2,4-5,8-9,12-24H2,1H3,(H,35,42)(H,36,44)(H,37,43)/t27-,28-,29-,31?/m0/s1
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n/an/a 4n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibition of monkey plasma renin


J Med Chem 34: 1935-43 (1991)


BindingDB Entry DOI: 10.7270/Q2NG4R73
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50012253
PNG
(CHEMBL56982 | N-(1-Cyclohexylmethyl-2,3-dihydroxy-...)
Show SMILES CCCCCCOC(=O)C(NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@H](O)CC(C)C
Show InChI InChI=1S/C36H60N4O9S/c1-4-5-6-13-20-49-36(45)32(35(44)37-29(24-27-14-9-7-10-15-27)33(42)31(41)23-26(2)3)38-34(43)30(25-28-16-11-8-12-17-28)39-50(46,47)40-18-21-48-22-19-40/h8,11-12,16-17,26-27,29-33,39,41-42H,4-7,9-10,13-15,18-25H2,1-3H3,(H,37,44)(H,38,43)/t29-,30-,31+,32?,33+/m0/s1
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n/an/a 15n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibition of monkey plasma renin


J Med Chem 34: 1935-43 (1991)


BindingDB Entry DOI: 10.7270/Q2NG4R73
More data for this
Ligand-Target Pair
Cathepsin D


(Bos taurus)
BDBM50282993
PNG
((2S,4R)-4-Cyclohexyl-2-hydroxy-3-((R)-3-methylsulf...)
Show SMILES CSC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C(=O)OC(C)C
Show InChI InChI=1S/C31H48N4O7S/c1-21(2)42-30(39)27(36)24(18-22-10-6-4-7-11-22)32-29(38)26(20-43-3)33-28(37)25(19-23-12-8-5-9-13-23)34-31(40)35-14-16-41-17-15-35/h5,8-9,12-13,21-22,24-27,36H,4,6-7,10-11,14-20H2,1-3H3,(H,32,38)(H,33,37)(H,34,40)/t24-,25-,26-,27+/m0/s1
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n/an/a 24n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibitory concentration on Bovine Cathepsin D


J Med Chem 34: 1935-43 (1991)


BindingDB Entry DOI: 10.7270/Q2NG4R73
More data for this
Ligand-Target Pair
Cathepsin D


(Bos taurus)
BDBM50012250
PNG
(CHEMBL58947 | N-(1-Cyclohexylmethyl-2,3-dihydroxy-...)
Show SMILES COC(=O)CC(NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@H](O)CC(C)C
Show InChI InChI=1S/C32H52N4O9S/c1-22(2)18-28(37)30(39)25(19-23-10-6-4-7-11-23)33-31(40)26(21-29(38)44-3)34-32(41)27(20-24-12-8-5-9-13-24)35-46(42,43)36-14-16-45-17-15-36/h5,8-9,12-13,22-23,25-28,30,35,37,39H,4,6-7,10-11,14-21H2,1-3H3,(H,33,40)(H,34,41)/t25-,26?,27-,28+,30+/m0/s1
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n/an/a 27n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibition of Bovine Cathepsin D.


J Med Chem 34: 1935-43 (1991)


BindingDB Entry DOI: 10.7270/Q2NG4R73
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50012254
PNG
(CHEMBL60535 | N-(1-Cyclohexylmethyl-2,3-dihydroxy-...)
Show SMILES CC(C)C[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)C(NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(O)=O
Show InChI InChI=1S/C30H48N4O9S/c1-20(2)17-25(35)27(36)23(18-21-9-5-3-6-10-21)31-29(38)26(30(39)40)32-28(37)24(19-22-11-7-4-8-12-22)33-44(41,42)34-13-15-43-16-14-34/h4,7-8,11-12,20-21,23-27,33,35-36H,3,5-6,9-10,13-19H2,1-2H3,(H,31,38)(H,32,37)(H,39,40)/t23-,24-,25+,26?,27+/m0/s1
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n/an/a 27n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibition of monkey plasma renin


J Med Chem 34: 1935-43 (1991)


BindingDB Entry DOI: 10.7270/Q2NG4R73
More data for this
Ligand-Target Pair
Gastrin/cholecystokinin type B receptor


(Homo sapiens (Human))
BDBM50035829
PNG
(Ac-Trp-L-3-MPt(Et)-Asp-Phe-NH2 | CHEMBL34853)
Show SMILES CCS[C@H]1CCN([C@H]1C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O
Show InChI InChI=1S/C33H40N6O7S/c1-3-47-27-13-14-39(33(46)26(36-19(2)40)16-21-18-35-23-12-8-7-11-22(21)23)29(27)32(45)38-25(17-28(41)42)31(44)37-24(30(34)43)15-20-9-5-4-6-10-20/h4-12,18,24-27,29,35H,3,13-17H2,1-2H3,(H2,34,43)(H,36,40)(H,37,44)(H,38,45)(H,41,42)/t24-,25-,26-,27-,29+/m0/s1
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n/an/a 30n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity towards Cholecystokinin type B receptor by displacement of [125I]-BH-CCK-8 from human jurkat cells


J Med Chem 38: 137-49 (1995)


BindingDB Entry DOI: 10.7270/Q2QN65TS
More data for this
Ligand-Target Pair
Cathepsin D


(Bos taurus)
BDBM50012247
PNG
(4-(1-Cyclohexylmethyl-2,3-dihydroxy-5-methyl-hexyl...)
Show SMILES COC(=O)CCC(NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@H](O)CC(C)C
Show InChI InChI=1S/C33H54N4O9S/c1-23(2)20-29(38)31(40)27(21-24-10-6-4-7-11-24)35-32(41)26(14-15-30(39)45-3)34-33(42)28(22-25-12-8-5-9-13-25)36-47(43,44)37-16-18-46-19-17-37/h5,8-9,12-13,23-24,26-29,31,36,38,40H,4,6-7,10-11,14-22H2,1-3H3,(H,34,42)(H,35,41)/t26?,27-,28-,29+,31+/m0/s1
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n/an/a 30n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibition of Bovine Cathepsin D.


J Med Chem 34: 1935-43 (1991)


BindingDB Entry DOI: 10.7270/Q2NG4R73
More data for this
Ligand-Target Pair
Cathepsin D


(Bos taurus)
BDBM50012246
PNG
(CHEMBL58153 | N-(1-Cyclohexylmethyl-2,3-dihydroxy-...)
Show SMILES COC(=O)C(NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@H](O)CC(C)C
Show InChI InChI=1S/C31H50N4O9S/c1-21(2)18-26(36)28(37)24(19-22-10-6-4-7-11-22)32-30(39)27(31(40)43-3)33-29(38)25(20-23-12-8-5-9-13-23)34-45(41,42)35-14-16-44-17-15-35/h5,8-9,12-13,21-22,24-28,34,36-37H,4,6-7,10-11,14-20H2,1-3H3,(H,32,39)(H,33,38)/t24-,25-,26+,27?,28+/m0/s1
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n/an/a 36n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Binding affinity against Opioid receptor mu 1 using [3H]-etorphine as a radioligand


J Med Chem 34: 1935-43 (1991)


BindingDB Entry DOI: 10.7270/Q2NG4R73
More data for this
Ligand-Target Pair
Cathepsin D


(Bos taurus)
BDBM50012246
PNG
(CHEMBL58153 | N-(1-Cyclohexylmethyl-2,3-dihydroxy-...)
Show SMILES COC(=O)C(NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@H](O)CC(C)C
Show InChI InChI=1S/C31H50N4O9S/c1-21(2)18-26(36)28(37)24(19-22-10-6-4-7-11-22)32-30(39)27(31(40)43-3)33-29(38)25(20-23-12-8-5-9-13-23)34-45(41,42)35-14-16-44-17-15-35/h5,8-9,12-13,21-22,24-28,34,36-37H,4,6-7,10-11,14-20H2,1-3H3,(H,32,39)(H,33,38)/t24-,25-,26+,27?,28+/m0/s1
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n/an/a 36n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibition of monkey plasma renin


J Med Chem 34: 1935-43 (1991)


BindingDB Entry DOI: 10.7270/Q2NG4R73
More data for this
Ligand-Target Pair
Cathepsin D


(Bos taurus)
BDBM50012249
PNG
(CHEMBL58256 | N-(1-Cyclohexylmethyl-2,3-dihydroxy-...)
Show SMILES CC(C)C[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)C(NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)OC(C)C
Show InChI InChI=1S/C33H54N4O9S/c1-22(2)19-28(38)30(39)26(20-24-11-7-5-8-12-24)34-32(41)29(33(42)46-23(3)4)35-31(40)27(21-25-13-9-6-10-14-25)36-47(43,44)37-15-17-45-18-16-37/h6,9-10,13-14,22-24,26-30,36,38-39H,5,7-8,11-12,15-21H2,1-4H3,(H,34,41)(H,35,40)/t26-,27-,28+,29?,30+/m0/s1
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n/an/a 43n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibition of Bovine Cathepsin D.


J Med Chem 34: 1935-43 (1991)


BindingDB Entry DOI: 10.7270/Q2NG4R73
More data for this
Ligand-Target Pair
Cathepsin D


(Bos taurus)
BDBM50012246
PNG
(CHEMBL58153 | N-(1-Cyclohexylmethyl-2,3-dihydroxy-...)
Show SMILES COC(=O)C(NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@H](O)CC(C)C
Show InChI InChI=1S/C31H50N4O9S/c1-21(2)18-26(36)28(37)24(19-22-10-6-4-7-11-22)32-30(39)27(31(40)43-3)33-29(38)25(20-23-12-8-5-9-13-23)34-45(41,42)35-14-16-44-17-15-35/h5,8-9,12-13,21-22,24-28,34,36-37H,4,6-7,10-11,14-20H2,1-3H3,(H,32,39)(H,33,38)/t24-,25-,26+,27?,28+/m0/s1
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n/an/a 46n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibition of Bovine Cathepsin D.


J Med Chem 34: 1935-43 (1991)


BindingDB Entry DOI: 10.7270/Q2NG4R73
More data for this
Ligand-Target Pair
Gastrin/cholecystokinin type B receptor


(Homo sapiens (Human))
BDBM50035834
PNG
(Ac-Trp-L-3-MPt(Me)-Asp-Phe-NH2 | CHEMBL287753)
Show SMILES CS[C@@H]1CCN([C@H]1C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O
Show InChI InChI=1S/C32H38N6O7S/c1-18(39)35-25(15-20-17-34-22-11-7-6-10-21(20)22)32(45)38-13-12-26(46-2)28(38)31(44)37-24(16-27(40)41)30(43)36-23(29(33)42)14-19-8-4-3-5-9-19/h3-11,17,23-26,28,34H,12-16H2,1-2H3,(H2,33,42)(H,35,39)(H,36,43)(H,37,44)(H,40,41)/t23-,24-,25-,26+,28+/m0/s1
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n/an/a 50n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity towards Cholecystokinin type B receptor by displacement of [125I]-BH-CCK-8 from human jurkat cells


J Med Chem 38: 137-49 (1995)


BindingDB Entry DOI: 10.7270/Q2QN65TS
More data for this
Ligand-Target Pair
Gastrin/cholecystokinin type B receptor


(Homo sapiens (Human))
BDBM50035833
PNG
(Ac-Trp-D-3-MPt(Pr)-Asp-Phe-NH2 | CHEMBL37984)
Show SMILES CCCS[C@@H]1CCN([C@@H]1C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O
Show InChI InChI=1S/C34H42N6O7S/c1-3-15-48-28-13-14-40(34(47)27(37-20(2)41)17-22-19-36-24-12-8-7-11-23(22)24)30(28)33(46)39-26(18-29(42)43)32(45)38-25(31(35)44)16-21-9-5-4-6-10-21/h4-12,19,25-28,30,36H,3,13-18H2,1-2H3,(H2,35,44)(H,37,41)(H,38,45)(H,39,46)(H,42,43)/t25-,26-,27-,28+,30-/m0/s1
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n/an/a 70n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity towards Cholecystokinin type B receptor by displacement of [125I]-BH-CCK-8 from human jurkat cells


J Med Chem 38: 137-49 (1995)


BindingDB Entry DOI: 10.7270/Q2QN65TS
More data for this
Ligand-Target Pair
Cathepsin D


(Bos taurus)
BDBM50012253
PNG
(CHEMBL56982 | N-(1-Cyclohexylmethyl-2,3-dihydroxy-...)
Show SMILES CCCCCCOC(=O)C(NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@H](O)CC(C)C
Show InChI InChI=1S/C36H60N4O9S/c1-4-5-6-13-20-49-36(45)32(35(44)37-29(24-27-14-9-7-10-15-27)33(42)31(41)23-26(2)3)38-34(43)30(25-28-16-11-8-12-17-28)39-50(46,47)40-18-21-48-22-19-40/h8,11-12,16-17,26-27,29-33,39,41-42H,4-7,9-10,13-15,18-25H2,1-3H3,(H,37,44)(H,38,43)/t29-,30-,31+,32?,33+/m0/s1
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n/an/a 100n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibition of Bovine Cathepsin D.


J Med Chem 34: 1935-43 (1991)


BindingDB Entry DOI: 10.7270/Q2NG4R73
More data for this
Ligand-Target Pair
Cathepsin D


(Bos taurus)
BDBM50012252
PNG
(CHEMBL57492 | N-(1-Cyclohexylmethyl-2,3-dihydroxy-...)
Show SMILES CC(C)C[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)C(NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)OCC=C
Show InChI InChI=1S/C33H52N4O9S/c1-4-17-46-33(42)29(32(41)34-26(21-24-11-7-5-8-12-24)30(39)28(38)20-23(2)3)35-31(40)27(22-25-13-9-6-10-14-25)36-47(43,44)37-15-18-45-19-16-37/h4,6,9-10,13-14,23-24,26-30,36,38-39H,1,5,7-8,11-12,15-22H2,2-3H3,(H,34,41)(H,35,40)/t26-,27-,28+,29?,30+/m0/s1
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n/an/a>100n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibition of Bovine Cathepsin D.


J Med Chem 34: 1935-43 (1991)


BindingDB Entry DOI: 10.7270/Q2NG4R73
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50012256
PNG
(CHEMBL431751 | N-{1-[1-Hydroxy-2-(2-morpholin-4-yl...)
Show SMILES COC(=O)C(NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)NCCN1CCOCC1
Show InChI InChI=1S/C31H50N6O10S/c1-22(2)19-24(26(38)21-27(39)32-9-10-36-11-15-46-16-12-36)33-30(41)28(31(42)45-3)34-29(40)25(20-23-7-5-4-6-8-23)35-48(43,44)37-13-17-47-18-14-37/h4-8,22,24-26,28,35,38H,9-21H2,1-3H3,(H,32,39)(H,33,41)(H,34,40)/t24-,25-,26-,28?/m0/s1
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n/an/a 130n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibitory concentration against human renin


J Med Chem 34: 1935-43 (1991)


BindingDB Entry DOI: 10.7270/Q2NG4R73
More data for this
Ligand-Target Pair
Gastrin/cholecystokinin type B receptor


(Homo sapiens (Human))
BDBM50035822
PNG
(Ac-Trp-L-3-MPc(Me)-Asp-Phe-NH2 | CHEMBL37983)
Show SMILES CS[C@H]1CCN([C@H]1C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O
Show InChI InChI=1S/C32H38N6O7S/c1-18(39)35-25(15-20-17-34-22-11-7-6-10-21(20)22)32(45)38-13-12-26(46-2)28(38)31(44)37-24(16-27(40)41)30(43)36-23(29(33)42)14-19-8-4-3-5-9-19/h3-11,17,23-26,28,34H,12-16H2,1-2H3,(H2,33,42)(H,35,39)(H,36,43)(H,37,44)(H,40,41)/t23-,24-,25-,26-,28+/m0/s1
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n/an/a 300n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity towards Cholecystokinin type B receptor by displacement of [125I]-BH-CCK-8 from human jurkat cells


J Med Chem 38: 137-49 (1995)


BindingDB Entry DOI: 10.7270/Q2QN65TS
More data for this
Ligand-Target Pair
Cathepsin D


(Bos taurus)
BDBM50012254
PNG
(CHEMBL60535 | N-(1-Cyclohexylmethyl-2,3-dihydroxy-...)
Show SMILES CC(C)C[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)C(NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(O)=O
Show InChI InChI=1S/C30H48N4O9S/c1-20(2)17-25(35)27(36)23(18-21-9-5-3-6-10-21)31-29(38)26(30(39)40)32-28(37)24(19-22-11-7-4-8-12-22)33-44(41,42)34-13-15-43-16-14-34/h4,7-8,11-12,20-21,23-27,33,35-36H,3,5-6,9-10,13-19H2,1-2H3,(H,31,38)(H,32,37)(H,39,40)/t23-,24-,25+,26?,27+/m0/s1
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n/an/a 310n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibition of Bovine Cathepsin D.


J Med Chem 34: 1935-43 (1991)


BindingDB Entry DOI: 10.7270/Q2NG4R73
More data for this
Ligand-Target Pair
Cathepsin D


(Bos taurus)
BDBM50012257
PNG
(CHEMBL299252 | N-[1-Cyclohexylmethyl-3,3-difluoro-...)
Show SMILES COC(=O)C(NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)C(=O)C(F)(F)C(=O)NCCN1CCOCC1
Show InChI InChI=1S/C34H50F2N6O10S/c1-50-32(46)28(39-30(44)27(23-25-10-6-3-7-11-25)40-53(48,49)42-16-20-52-21-17-42)31(45)38-26(22-24-8-4-2-5-9-24)29(43)34(35,36)33(47)37-12-13-41-14-18-51-19-15-41/h3,6-7,10-11,24,26-28,40H,2,4-5,8-9,12-23H2,1H3,(H,37,47)(H,38,45)(H,39,44)/t26-,27-,28?/m0/s1
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n/an/a 515n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibitory concentration on Bovine Cathepsin D


J Med Chem 34: 1935-43 (1991)


BindingDB Entry DOI: 10.7270/Q2NG4R73
More data for this
Ligand-Target Pair
Gastrin/cholecystokinin type B receptor


(Homo sapiens (Human))
BDBM50035828
PNG
(Ac-Trp-D-3-MPt(Pr)-Asp-Phe-NH2 | CHEMBL37900)
Show SMILES CCCS[C@H]1CCN([C@@H]1C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O
Show InChI InChI=1S/C34H42N6O7S/c1-3-15-48-28-13-14-40(34(47)27(37-20(2)41)17-22-19-36-24-12-8-7-11-23(22)24)30(28)33(46)39-26(18-29(42)43)32(45)38-25(31(35)44)16-21-9-5-4-6-10-21/h4-12,19,25-28,30,36H,3,13-18H2,1-2H3,(H2,35,44)(H,37,41)(H,38,45)(H,39,46)(H,42,43)/t25-,26-,27-,28-,30-/m0/s1
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n/an/a 600n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity towards Cholecystokinin type B receptor by displacement of [125I]-BH-CCK-8 from human jurkat cells


J Med Chem 38: 137-49 (1995)


BindingDB Entry DOI: 10.7270/Q2QN65TS
More data for this
Ligand-Target Pair
Gastrin/cholecystokinin type B receptor


(Homo sapiens (Human))
BDBM50035823
PNG
(Ac-Trp-D-Pro-Asp-Phe-NH2 | Ac-Trp-Pro-Asp-Phe-NH2 ...)
Show SMILES CC(=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/C31H36N6O7/c1-18(38)34-25(15-20-17-33-22-11-6-5-10-21(20)22)31(44)37-13-7-12-26(37)30(43)36-24(16-27(39)40)29(42)35-23(28(32)41)14-19-8-3-2-4-9-19/h2-6,8-11,17,23-26,33H,7,12-16H2,1H3,(H2,32,41)(H,34,38)(H,35,42)(H,36,43)(H,39,40)/t23-,24-,25-,26-/m0/s1
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n/an/a 600n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity towards Cholecystokinin type B receptor by displacement of [125I]-BH-CCK-8 from human jurkat cells


J Med Chem 38: 137-49 (1995)


BindingDB Entry DOI: 10.7270/Q2QN65TS
More data for this
Ligand-Target Pair
Gastrin/cholecystokinin type B receptor


(Homo sapiens (Human))
BDBM50035821
PNG
(Ac-Trp-D-3-MPt(Et)-Asp-Phe-NH2 | CHEMBL34916)
Show SMILES CCS[C@@H]1CCN([C@@H]1C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O
Show InChI InChI=1S/C33H40N6O7S/c1-3-47-27-13-14-39(33(46)26(36-19(2)40)16-21-18-35-23-12-8-7-11-22(21)23)29(27)32(45)38-25(17-28(41)42)31(44)37-24(30(34)43)15-20-9-5-4-6-10-20/h4-12,18,24-27,29,35H,3,13-17H2,1-2H3,(H2,34,43)(H,36,40)(H,37,44)(H,38,45)(H,41,42)/t24-,25-,26-,27+,29-/m0/s1
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n/an/a 800n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity towards Cholecystokinin type B receptor by displacement of [125I]-BH-CCK-8 from human jurkat cells


J Med Chem 38: 137-49 (1995)


BindingDB Entry DOI: 10.7270/Q2QN65TS
More data for this
Ligand-Target Pair
Cholecystokinin receptor type A


(RAT)
BDBM50035820
PNG
(Ac-Trp-L-3-MPt(Pr)-Asp-Phe-NH2 | CHEMBL37830)
Show SMILES CCCS[C@@H]1CCN([C@H]1C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O
Show InChI InChI=1S/C34H42N6O7S/c1-3-15-48-28-13-14-40(34(47)27(37-20(2)41)17-22-19-36-24-12-8-7-11-23(22)24)30(28)33(46)39-26(18-29(42)43)32(45)38-25(31(35)44)16-21-9-5-4-6-10-21/h4-12,19,25-28,30,36H,3,13-18H2,1-2H3,(H2,35,44)(H,37,41)(H,38,45)(H,39,46)(H,42,43)/t25-,26-,27-,28+,30+/m0/s1
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Washington University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity towards Cholecystokinin type A receptor by displacement of [125I]-BH-CCK-8 from rat pancreatic acini


J Med Chem 38: 137-49 (1995)


BindingDB Entry DOI: 10.7270/Q2QN65TS
More data for this
Ligand-Target Pair
Cholecystokinin receptor type A


(RAT)
BDBM50035833
PNG
(Ac-Trp-D-3-MPt(Pr)-Asp-Phe-NH2 | CHEMBL37984)
Show SMILES CCCS[C@@H]1CCN([C@@H]1C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O
Show InChI InChI=1S/C34H42N6O7S/c1-3-15-48-28-13-14-40(34(47)27(37-20(2)41)17-22-19-36-24-12-8-7-11-23(22)24)30(28)33(46)39-26(18-29(42)43)32(45)38-25(31(35)44)16-21-9-5-4-6-10-21/h4-12,19,25-28,30,36H,3,13-18H2,1-2H3,(H2,35,44)(H,37,41)(H,38,45)(H,39,46)(H,42,43)/t25-,26-,27-,28+,30-/m0/s1
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Washington University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity towards Cholecystokinin type A receptor by displacement of [125I]-BH-CCK-8 from rat pancreatic acini


J Med Chem 38: 137-49 (1995)


BindingDB Entry DOI: 10.7270/Q2QN65TS
More data for this
Ligand-Target Pair
Cathepsin D


(Bos taurus)
BDBM50012255
PNG
(CHEMBL293328 | N-[1-Cyclohexylmethyl-2-hydroxy-3-(...)
Show SMILES COC(=O)C(NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CC(=O)NCCN1CCOCC1
Show InChI InChI=1S/C34H54N6O10S/c1-48-34(45)31(37-32(43)28(23-26-10-6-3-7-11-26)38-51(46,47)40-16-20-50-21-17-40)33(44)36-27(22-25-8-4-2-5-9-25)29(41)24-30(42)35-12-13-39-14-18-49-19-15-39/h3,6-7,10-11,25,27-29,31,38,41H,2,4-5,8-9,12-24H2,1H3,(H,35,42)(H,36,44)(H,37,43)/t27-,28-,29-,31?/m0/s1
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n/an/a>1.00E+3n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibitory concentration on Bovine Cathepsin D


J Med Chem 34: 1935-43 (1991)


BindingDB Entry DOI: 10.7270/Q2NG4R73
More data for this
Ligand-Target Pair
Cholecystokinin receptor type A


(RAT)
BDBM50035823
PNG
(Ac-Trp-D-Pro-Asp-Phe-NH2 | Ac-Trp-Pro-Asp-Phe-NH2 ...)
Show SMILES CC(=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/C31H36N6O7/c1-18(38)34-25(15-20-17-33-22-11-6-5-10-21(20)22)31(44)37-13-7-12-26(37)30(43)36-24(16-27(39)40)29(42)35-23(28(32)41)14-19-8-3-2-4-9-19/h2-6,8-11,17,23-26,33H,7,12-16H2,1H3,(H2,32,41)(H,34,38)(H,35,42)(H,36,43)(H,39,40)/t23-,24-,25-,26-/m0/s1
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Washington University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity towards Cholecystokinin type A receptor by displacement of [125I]-BH-CCK-8 from rat pancreatic acini


J Med Chem 38: 137-49 (1995)


BindingDB Entry DOI: 10.7270/Q2QN65TS
More data for this
Ligand-Target Pair
Cathepsin D


(Bos taurus)
BDBM50012256
PNG
(CHEMBL431751 | N-{1-[1-Hydroxy-2-(2-morpholin-4-yl...)
Show SMILES COC(=O)C(NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)NCCN1CCOCC1
Show InChI InChI=1S/C31H50N6O10S/c1-22(2)19-24(26(38)21-27(39)32-9-10-36-11-15-46-16-12-36)33-30(41)28(31(42)45-3)34-29(40)25(20-23-7-5-4-6-8-23)35-48(43,44)37-13-17-47-18-14-37/h4-8,22,24-26,28,35,38H,9-21H2,1-3H3,(H,32,39)(H,33,41)(H,34,40)/t24-,25-,26-,28?/m0/s1
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Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibitory concentration on Bovine Cathepsin D


J Med Chem 34: 1935-43 (1991)


BindingDB Entry DOI: 10.7270/Q2NG4R73
More data for this
Ligand-Target Pair
Cathepsin D


(Bos taurus)
BDBM50006202
PNG
(3-Amino-N-[1-[1-(1-cyclohexylmethyl-2,3-dihydroxy-...)
Show SMILES COc1ccc(C[C@H](NC(=O)CC(C)(C)N)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CC(C)C)cc1
Show InChI InChI=1S/C35H56N6O6/c1-22(2)15-30(42)32(44)27(16-23-9-7-6-8-10-23)40-34(46)29(18-25-20-37-21-38-25)41-33(45)28(39-31(43)19-35(3,4)36)17-24-11-13-26(47-5)14-12-24/h11-14,20-23,27-30,32,42,44H,6-10,15-19,36H2,1-5H3,(H,37,38)(H,39,43)(H,40,46)(H,41,45)/t27-,28-,29-,30-,32+/m0/s1
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n/an/a>1.00E+3n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibition of Bovine Cathepsin D.


J Med Chem 34: 1935-43 (1991)


BindingDB Entry DOI: 10.7270/Q2NG4R73
More data for this
Ligand-Target Pair
Cholecystokinin receptor type A


(RAT)
BDBM50035828
PNG
(Ac-Trp-D-3-MPt(Pr)-Asp-Phe-NH2 | CHEMBL37900)
Show SMILES CCCS[C@H]1CCN([C@@H]1C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O
Show InChI InChI=1S/C34H42N6O7S/c1-3-15-48-28-13-14-40(34(47)27(37-20(2)41)17-22-19-36-24-12-8-7-11-23(22)24)30(28)33(46)39-26(18-29(42)43)32(45)38-25(31(35)44)16-21-9-5-4-6-10-21/h4-12,19,25-28,30,36H,3,13-18H2,1-2H3,(H2,35,44)(H,37,41)(H,38,45)(H,39,46)(H,42,43)/t25-,26-,27-,28-,30-/m0/s1
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Washington University School of Medicine

Curated by ChEMBL


Assay Description
Compound was tested for binding affinity towards Cholecystokinin type A receptor by measuring its ability to displace [125I]-BH-CCK-8 from rat pancre...


J Med Chem 38: 137-49 (1995)


BindingDB Entry DOI: 10.7270/Q2QN65TS
More data for this
Ligand-Target Pair
Cholecystokinin receptor type A


(RAT)
BDBM50035825
PNG
(Ac-Trp-L-3-MPt(Pr)-Asp-Phe-NH2 | CHEMBL34554)
Show SMILES CCCS[C@H]1CCN([C@H]1C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O
Show InChI InChI=1S/C34H42N6O7S/c1-3-15-48-28-13-14-40(34(47)27(37-20(2)41)17-22-19-36-24-12-8-7-11-23(22)24)30(28)33(46)39-26(18-29(42)43)32(45)38-25(31(35)44)16-21-9-5-4-6-10-21/h4-12,19,25-28,30,36H,3,13-18H2,1-2H3,(H2,35,44)(H,37,41)(H,38,45)(H,39,46)(H,42,43)/t25-,26-,27-,28-,30+/m0/s1
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Washington University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity towards Cholecystokinin type A receptor by displacement of [125I]-BH-CCK-8 from rat pancreatic acini


J Med Chem 38: 137-49 (1995)


BindingDB Entry DOI: 10.7270/Q2QN65TS
More data for this
Ligand-Target Pair
Cathepsin D


(Bos taurus)
BDBM17941
PNG
((2S,4S,5S)-5-[(2S)-2-[(2S)-2-benzyl-3-[(2-methylpr...)
Show SMILES CCCCNC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)CS(=O)(=O)C(C)(C)C)C(C)C |r|
Show InChI InChI=1S/C39H63N5O6S/c1-7-8-19-41-37(47)32(27(2)3)23-35(45)33(21-29-17-13-10-14-18-29)43-38(48)34(22-31-24-40-26-42-31)44-36(46)30(20-28-15-11-9-12-16-28)25-51(49,50)39(4,5)6/h9,11-12,15-16,24,26-27,29-30,32-35,45H,7-8,10,13-14,17-23,25H2,1-6H3,(H,40,42)(H,41,47)(H,43,48)(H,44,46)/t30-,32+,33+,34+,35+/m1/s1
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Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibitory concentration on Bovine Cathepsin D


J Med Chem 34: 1935-43 (1991)


BindingDB Entry DOI: 10.7270/Q2NG4R73
More data for this
Ligand-Target Pair
Gastrin/cholecystokinin type B receptor


(Homo sapiens (Human))
BDBM50035831
PNG
(Ac-Trp-D-3-MPt(Et)-Asp-Phe-NH2 | CHEMBL290444)
Show SMILES CCS[C@H]1CCN([C@@H]1C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O
Show InChI InChI=1S/C33H40N6O7S/c1-3-47-27-13-14-39(33(46)26(36-19(2)40)16-21-18-35-23-12-8-7-11-22(21)23)29(27)32(45)38-25(17-28(41)42)31(44)37-24(30(34)43)15-20-9-5-4-6-10-20/h4-12,18,24-27,29,35H,3,13-17H2,1-2H3,(H2,34,43)(H,36,40)(H,37,44)(H,38,45)(H,41,42)/t24-,25-,26-,27-,29-/m0/s1
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n/an/a 2.50E+3n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity towards Cholecystokinin type B receptor by displacement of [125I]-BH-CCK-8 from human jurkat cells


J Med Chem 38: 137-49 (1995)


BindingDB Entry DOI: 10.7270/Q2QN65TS
More data for this
Ligand-Target Pair
cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A/3B


(Homo sapiens (Human))
BDBM50225752
PNG
(CHEMBL46012)
Show SMILES CC1(C)C(=O)NN=C1c1ccc(cc1)-n1cnc2CCCCc12 |c:6|
Show InChI InChI=1S/C18H20N4O/c1-18(2)16(20-21-17(18)23)12-7-9-13(10-8-12)22-11-19-14-5-3-4-6-15(14)22/h7-11H,3-6H2,1-2H3,(H,21,23)
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MMDB

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B.MOAD
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n/an/a 3.20E+3n/an/an/an/an/an/a



Warner-Lambert/Parke-Davis Pharmaceutical Research

Curated by ChEMBL


Assay Description
Inhibition of Guinea Pig cAMP specific phosphodiesterase (PDE III)


J Med Chem 30: 1724-8 (1987)


BindingDB Entry DOI: 10.7270/Q20R9RN7
More data for this
Ligand-Target Pair
Gastrin/cholecystokinin type B receptor


(Homo sapiens (Human))
BDBM50035836
PNG
((S)-3-((S)-2-{[(S)-2-Acetylamino-3-(1H-indol-3-yl)...)
Show SMILES CC(C)C[C@H](N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C33H42N6O7/c1-19(2)14-28(39(4)33(46)27(36-20(3)40)16-22-18-35-24-13-9-8-12-23(22)24)32(45)38-26(17-29(41)42)31(44)37-25(30(34)43)15-21-10-6-5-7-11-21/h5-13,18-19,25-28,35H,14-17H2,1-4H3,(H2,34,43)(H,36,40)(H,37,44)(H,38,45)(H,41,42)/t25-,26-,27-,28-/m0/s1
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n/an/a 4.00E+3n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity towards Cholecystokinin type B receptor by displacement of [125I]-BH-CCK-8 from human jurkat cells


J Med Chem 38: 137-49 (1995)


BindingDB Entry DOI: 10.7270/Q2QN65TS
More data for this
Ligand-Target Pair
Gastrin/cholecystokinin type B receptor


(Homo sapiens (Human))
BDBM50035826
PNG
((S)-3-((S)-2-{[(S)-2-Acetylamino-3-(1H-indol-3-yl)...)
Show SMILES C[C@H](N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C30H36N6O7/c1-17(36(3)30(43)25(33-18(2)37)14-20-16-32-22-12-8-7-11-21(20)22)28(41)35-24(15-26(38)39)29(42)34-23(27(31)40)13-19-9-5-4-6-10-19/h4-12,16-17,23-25,32H,13-15H2,1-3H3,(H2,31,40)(H,33,37)(H,34,42)(H,35,41)(H,38,39)/t17-,23-,24-,25-/m0/s1
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n/an/a 7.00E+3n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity towards Cholecystokinin type B receptor by displacement of [125I]-BH-CCK-8 from human jurkat cells


J Med Chem 38: 137-49 (1995)


BindingDB Entry DOI: 10.7270/Q2QN65TS
More data for this
Ligand-Target Pair
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