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Articleid 50028983

Compile data set for download or QSAR
Found 12 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
Chymotrypsinogen A


(Bos taurus (bovine))		BDBM50280489
PNG
((S)-2-[(S)-3-(4-Methoxy-phenyl)-2-(3-methyl-butyry...)
Show SMILES CCC[C@H](NC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)CC(C)C)C(=O)N[C@@H](CC1CCCCC1)C(=O)C(F)(F)CN |r|
Show InChI InChI=1S/C31H48F2N4O5/c1-5-9-24(29(40)37-25(28(39)31(32,33)19-34)17-21-10-7-6-8-11-21)36-30(41)26(35-27(38)16-20(2)3)18-22-12-14-23(42-4)15-13-22/h12-15,20-21,24-26H,5-11,16-19,34H2,1-4H3,(H,35,38)(H,36,41)(H,37,40)/t24-,25-,26-/m0/s1
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Article
 2.50E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Concentration required to inhibit the enzyme chymotrypsin

Bioorg Med Chem Lett 2: 651-654 (1992)


Article DOI: 10.1016/S0960-894X(00)80383-2
BindingDB Entry DOI: 10.7270/Q2KP822J
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM50280489
PNG
((S)-2-[(S)-3-(4-Methoxy-phenyl)-2-(3-methyl-butyry...)
Show SMILES CCC[C@H](NC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)CC(C)C)C(=O)N[C@@H](CC1CCCCC1)C(=O)C(F)(F)CN |r|
Show InChI InChI=1S/C31H48F2N4O5/c1-5-9-24(29(40)37-25(28(39)31(32,33)19-34)17-21-10-7-6-8-11-21)36-30(41)26(35-27(38)16-20(2)3)18-22-12-14-23(42-4)15-13-22/h12-15,20-21,24-26H,5-11,16-19,34H2,1-4H3,(H,35,38)(H,36,41)(H,37,40)/t24-,25-,26-/m0/s1
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Article
 4.00E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Concentration required to inhibit the enzyme cathepsin

Bioorg Med Chem Lett 2: 651-654 (1992)


Article DOI: 10.1016/S0960-894X(00)80383-2
BindingDB Entry DOI: 10.7270/Q2KP822J
More data for this
Ligand-Target Pair
Pepsin A


(Porcine)		BDBM50280489
PNG
((S)-2-[(S)-3-(4-Methoxy-phenyl)-2-(3-methyl-butyry...)
Show SMILES CCC[C@H](NC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)CC(C)C)C(=O)N[C@@H](CC1CCCCC1)C(=O)C(F)(F)CN |r|
Show InChI InChI=1S/C31H48F2N4O5/c1-5-9-24(29(40)37-25(28(39)31(32,33)19-34)17-21-10-7-6-8-11-21)36-30(41)26(35-27(38)16-20(2)3)18-22-12-14-23(42-4)15-13-22/h12-15,20-21,24-26H,5-11,16-19,34H2,1-4H3,(H,35,38)(H,36,41)(H,37,40)/t24-,25-,26-/m0/s1
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 4.00E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Concentration required to inhibit the enzyme pepsin

Bioorg Med Chem Lett 2: 651-654 (1992)


Article DOI: 10.1016/S0960-894X(00)80383-2
BindingDB Entry DOI: 10.7270/Q2KP822J
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50280489
PNG
((S)-2-[(S)-3-(4-Methoxy-phenyl)-2-(3-methyl-butyry...)
Show SMILES CCC[C@H](NC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)CC(C)C)C(=O)N[C@@H](CC1CCCCC1)C(=O)C(F)(F)CN |r|
Show InChI InChI=1S/C31H48F2N4O5/c1-5-9-24(29(40)37-25(28(39)31(32,33)19-34)17-21-10-7-6-8-11-21)36-30(41)26(35-27(38)16-20(2)3)18-22-12-14-23(42-4)15-13-22/h12-15,20-21,24-26H,5-11,16-19,34H2,1-4H3,(H,35,38)(H,36,41)(H,37,40)/t24-,25-,26-/m0/s1
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n/an/a 16n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Concentration of the compound required to inhibit human plasma renin by 50% using radio-immunoassay was determined

Bioorg Med Chem Lett 2: 651-654 (1992)


Article DOI: 10.1016/S0960-894X(00)80383-2
BindingDB Entry DOI: 10.7270/Q2KP822J
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50280489
PNG
((S)-2-[(S)-3-(4-Methoxy-phenyl)-2-(3-methyl-butyry...)
Show SMILES CCC[C@H](NC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)CC(C)C)C(=O)N[C@@H](CC1CCCCC1)C(=O)C(F)(F)CN |r|
Show InChI InChI=1S/C31H48F2N4O5/c1-5-9-24(29(40)37-25(28(39)31(32,33)19-34)17-21-10-7-6-8-11-21)36-30(41)26(35-27(38)16-20(2)3)18-22-12-14-23(42-4)15-13-22/h12-15,20-21,24-26H,5-11,16-19,34H2,1-4H3,(H,35,38)(H,36,41)(H,37,40)/t24-,25-,26-/m0/s1
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n/an/a 22n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Evaluated for the antagonistic activity against 5-hydroxytryptamine 3 receptor in isolated perfused rabbit heart (RH)

Bioorg Med Chem Lett 2: 651-654 (1992)


Article DOI: 10.1016/S0960-894X(00)80383-2
BindingDB Entry DOI: 10.7270/Q2KP822J
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50280493
PNG
(CHEMBL430077 | {(S)-1-[(S)-1-((S)-1-Cyclohexylmeth...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC1CCCCC1)C(=O)C(F)(F)F
Show InChI InChI=1S/C30H44F3N3O5/c1-19(2)16-23(26(38)34-22(25(37)30(31,32)33)17-20-12-8-6-9-13-20)35-27(39)24(18-21-14-10-7-11-15-21)36-28(40)41-29(3,4)5/h7,10-11,14-15,19-20,22-24H,6,8-9,12-13,16-18H2,1-5H3,(H,34,38)(H,35,39)(H,36,40)/t22-,23-,24-/m0/s1
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n/an/a 250n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Concentration of the compound required to inhibit human plasma renin by 50% using radio-immunoassay was determined

Bioorg Med Chem Lett 2: 651-654 (1992)


Article DOI: 10.1016/S0960-894X(00)80383-2
BindingDB Entry DOI: 10.7270/Q2KP822J
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50280490
PNG
((S)-2-[(S)-3-(4-Methoxy-phenyl)-2-(3-methyl-butyry...)
Show SMILES CCC[C@H](NC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)CC(C)C)C(=O)N[C@@H](CC1CCCCC1)C(O)C(F)(F)CN |r|
Show InChI InChI=1S/C31H50F2N4O5/c1-5-9-24(29(40)37-25(28(39)31(32,33)19-34)17-21-10-7-6-8-11-21)36-30(41)26(35-27(38)16-20(2)3)18-22-12-14-23(42-4)15-13-22/h12-15,20-21,24-26,28,39H,5-11,16-19,34H2,1-4H3,(H,35,38)(H,36,41)(H,37,40)/t24-,25-,26-,28?/m0/s1
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n/an/a>1.00E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Concentration of the compound required to inhibit human plasma renin by 50% using radio-immunoassay was determined

Bioorg Med Chem Lett 2: 651-654 (1992)


Article DOI: 10.1016/S0960-894X(00)80383-2
BindingDB Entry DOI: 10.7270/Q2KP822J
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50280489
PNG
((S)-2-[(S)-3-(4-Methoxy-phenyl)-2-(3-methyl-butyry...)
Show SMILES CCC[C@H](NC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)CC(C)C)C(=O)N[C@@H](CC1CCCCC1)C(=O)C(F)(F)CN |r|
Show InChI InChI=1S/C31H48F2N4O5/c1-5-9-24(29(40)37-25(28(39)31(32,33)19-34)17-21-10-7-6-8-11-21)36-30(41)26(35-27(38)16-20(2)3)18-22-12-14-23(42-4)15-13-22/h12-15,20-21,24-26H,5-11,16-19,34H2,1-4H3,(H,35,38)(H,36,41)(H,37,40)/t24-,25-,26-/m0/s1
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n/an/a 3.00E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Evaluated for the antagonistic activity against 5-hydroxytryptamine 3 receptor in isolated guinea pig ileum (GPI)

Bioorg Med Chem Lett 2: 651-654 (1992)


Article DOI: 10.1016/S0960-894X(00)80383-2
BindingDB Entry DOI: 10.7270/Q2KP822J
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50280491
PNG
((S)-6-(4-Methoxy-phenyl)-5-(3-methyl-butyrylamino)...)
Show SMILES COc1ccc(C[C@H](NC(=O)CC(C)C)C(=O)CCC(=O)N[C@@H](CC2CCCCC2)C(=O)C(F)(F)CN)cc1 |r|
Show InChI InChI=1S/C29H43F2N3O5/c1-19(2)15-27(37)33-23(16-21-9-11-22(39-3)12-10-21)25(35)13-14-26(36)34-24(28(38)29(30,31)18-32)17-20-7-5-4-6-8-20/h9-12,19-20,23-24H,4-8,13-18,32H2,1-3H3,(H,33,37)(H,34,36)/t23-,24-/m0/s1
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n/an/a 2.50E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Concentration of the compound required to inhibit human plasma renin by 50% using radio-immunoassay was determined

Bioorg Med Chem Lett 2: 651-654 (1992)


Article DOI: 10.1016/S0960-894X(00)80383-2
BindingDB Entry DOI: 10.7270/Q2KP822J
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50280494
PNG
(CHEMBL545117 | N-[(S)-1-[(R)-1-((S)-4-Amino-1-cycl...)
Show SMILES COc1ccc(C[C@H](NC(=O)CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](CC2CCCCC2)C(=O)C(F)(F)CN)cc1 |r|
Show InChI InChI=1S/C29H44F2N4O5/c1-18(2)14-25(36)34-24(16-21-10-12-22(40-4)13-11-21)28(39)33-19(3)27(38)35-23(26(37)29(30,31)17-32)15-20-8-6-5-7-9-20/h10-13,18-20,23-24H,5-9,14-17,32H2,1-4H3,(H,33,39)(H,34,36)(H,35,38)/t19-,23+,24+/m1/s1
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n/an/a 2.70E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Concentration of the compound required to inhibit human plasma renin by 50% using radio-immunoassay was determined

Bioorg Med Chem Lett 2: 651-654 (1992)


Article DOI: 10.1016/S0960-894X(00)80383-2
BindingDB Entry DOI: 10.7270/Q2KP822J
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50280492
PNG
((S)-2-{[(S)-3-(4-Methoxy-phenyl)-2-(3-methyl-butyr...)
Show SMILES CCC[C@H](N(C)C(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)CC(C)C)C(=O)N[C@@H](CC1CCCCC1)C(=O)C(F)(F)CN |r|
Show InChI InChI=1S/C32H50F2N4O5/c1-6-10-27(30(41)37-25(29(40)32(33,34)20-35)18-22-11-8-7-9-12-22)38(4)31(42)26(36-28(39)17-21(2)3)19-23-13-15-24(43-5)16-14-23/h13-16,21-22,25-27H,6-12,17-20,35H2,1-5H3,(H,36,39)(H,37,41)/t25-,26-,27-/m0/s1
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n/an/a 4.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Concentration of the compound required to inhibit human plasma renin by 50% using radio-immunoassay was determined

Bioorg Med Chem Lett 2: 651-654 (1992)


Article DOI: 10.1016/S0960-894X(00)80383-2
BindingDB Entry DOI: 10.7270/Q2KP822J
More data for this
Ligand-Target Pair
Renin


(Rattus norvegicus)		BDBM50280489
PNG
((S)-2-[(S)-3-(4-Methoxy-phenyl)-2-(3-methyl-butyry...)
Show SMILES CCC[C@H](NC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)CC(C)C)C(=O)N[C@@H](CC1CCCCC1)C(=O)C(F)(F)CN |r|
Show InChI InChI=1S/C31H48F2N4O5/c1-5-9-24(29(40)37-25(28(39)31(32,33)19-34)17-21-10-7-6-8-11-21)36-30(41)26(35-27(38)16-20(2)3)18-22-12-14-23(42-4)15-13-22/h12-15,20-21,24-26H,5-11,16-19,34H2,1-4H3,(H,35,38)(H,36,41)(H,37,40)/t24-,25-,26-/m0/s1
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n/an/a 1.00E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Concentration of the compound required to inhibit rat plasma renin by 50% using radio-immunoassay was determined

Bioorg Med Chem Lett 2: 651-654 (1992)


Article DOI: 10.1016/S0960-894X(00)80383-2
BindingDB Entry DOI: 10.7270/Q2KP822J
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%