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PubMed code 2202829

Compile data set for download or QSAR
Found 18 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
Renin


(Homo sapiens (Human))
BDBM50014134
PNG
(6-Amino-2-(3-benzyl-2,5,9-trioxo-6-phenyl-[1,4]dia...)
Show SMILES CC(C)CCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)N1C(=O)CCC(c2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C1=O
Show InChI InChI=1S/C42H52N6O5/c1-28(2)22-24-44-40(51)35(26-31-27-45-34-18-10-9-17-32(31)34)46-41(52)37(19-11-12-23-43)48-38(49)21-20-33(30-15-7-4-8-16-30)39(50)47-36(42(48)53)25-29-13-5-3-6-14-29/h3-10,13-18,27-28,33,35-37,45H,11-12,19-26,43H2,1-2H3,(H,44,51)(H,46,52)(H,47,50)/t33?,35-,36-,37-/m0/s1
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n/an/a 26n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human renin


J Med Chem 33: 2560-8 (1990)


BindingDB Entry DOI: 10.7270/Q20V8BR8
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50014133
PNG
(6-Amino-2-(3-benzyl-7-methyl-2,5,9-trioxo-[1,4]dia...)
Show SMILES CC(C)CC(C)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)N1C(=O)CC(C)CC(=O)N[C@@H](Cc2ccccc2)C1=O
Show InChI InChI=1S/C39H54N6O5/c1-25(2)18-27(4)23-42-37(48)32(22-29-24-41-31-15-9-8-14-30(29)31)44-38(49)34(16-10-11-17-40)45-36(47)20-26(3)19-35(46)43-33(39(45)50)21-28-12-6-5-7-13-28/h5-9,12-15,24-27,32-34,41H,10-11,16-23,40H2,1-4H3,(H,42,48)(H,43,46)(H,44,49)/t26?,27?,32-,33-,34-/m0/s1
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n/an/a 240n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human renin


J Med Chem 33: 2560-8 (1990)


BindingDB Entry DOI: 10.7270/Q20V8BR8
More data for this
Ligand-Target Pair
Renin


(Rattus norvegicus)
BDBM50014134
PNG
(6-Amino-2-(3-benzyl-2,5,9-trioxo-6-phenyl-[1,4]dia...)
Show SMILES CC(C)CCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)N1C(=O)CCC(c2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C1=O
Show InChI InChI=1S/C42H52N6O5/c1-28(2)22-24-44-40(51)35(26-31-27-45-34-18-10-9-17-32(31)34)46-41(52)37(19-11-12-23-43)48-38(49)21-20-33(30-15-7-4-8-16-30)39(50)47-36(42(48)53)25-29-13-5-3-6-14-29/h3-10,13-18,27-28,33,35-37,45H,11-12,19-26,43H2,1-2H3,(H,44,51)(H,46,52)(H,47,50)/t33?,35-,36-,37-/m0/s1
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n/an/a 390n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against Porcine renin


J Med Chem 33: 2560-8 (1990)


BindingDB Entry DOI: 10.7270/Q20V8BR8
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50014137
PNG
(6-Amino-2-(3-benzyl-8-isobutyl-2,5,9-trioxo-[1,4,7...)
Show SMILES CC(C)CCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)N1C(=O)[C@H](CC(C)C)NCC(=O)N[C@@H](Cc2ccccc2)C1=O
Show InChI InChI=1S/C39H55N7O5/c1-25(2)17-19-41-36(48)31(22-28-23-42-30-15-9-8-14-29(28)30)45-37(49)34(16-10-11-18-40)46-38(50)32(20-26(3)4)43-24-35(47)44-33(39(46)51)21-27-12-6-5-7-13-27/h5-9,12-15,23,25-26,31-34,42-43H,10-11,16-22,24,40H2,1-4H3,(H,41,48)(H,44,47)(H,45,49)/t31-,32-,33-,34-/m0/s1
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n/an/a 430n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human renin


J Med Chem 33: 2560-8 (1990)


BindingDB Entry DOI: 10.7270/Q20V8BR8
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50014138
PNG
(6-Amino-2-(3,6-dibenzyl-7-methyl-2,5,9-trioxo-[1,4...)
Show SMILES CC(C)CCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)N1C(=O)CN[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C1=O
Show InChI InChI=1S/C42H53N7O5/c1-28(2)20-22-44-39(51)35(25-31-26-45-33-18-10-9-17-32(31)33)47-41(53)37(19-11-12-21-43)49-38(50)27-46-34(23-29-13-5-3-6-14-29)40(52)48-36(42(49)54)24-30-15-7-4-8-16-30/h3-10,13-18,26,28,34-37,45-46H,11-12,19-25,27,43H2,1-2H3,(H,44,51)(H,47,53)(H,48,52)/t34-,35-,36-,37-/m0/s1
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n/an/a 750n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human renin


J Med Chem 33: 2560-8 (1990)


BindingDB Entry DOI: 10.7270/Q20V8BR8
More data for this
Ligand-Target Pair
Renin


(Rattus norvegicus)
BDBM50014137
PNG
(6-Amino-2-(3-benzyl-8-isobutyl-2,5,9-trioxo-[1,4,7...)
Show SMILES CC(C)CCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)N1C(=O)[C@H](CC(C)C)NCC(=O)N[C@@H](Cc2ccccc2)C1=O
Show InChI InChI=1S/C39H55N7O5/c1-25(2)17-19-41-36(48)31(22-28-23-42-30-15-9-8-14-29(28)30)45-37(49)34(16-10-11-18-40)46-38(50)32(20-26(3)4)43-24-35(47)44-33(39(46)51)21-27-12-6-5-7-13-27/h5-9,12-15,23,25-26,31-34,42-43H,10-11,16-22,24,40H2,1-4H3,(H,41,48)(H,44,47)(H,45,49)/t31-,32-,33-,34-/m0/s1
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n/an/a 750n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against Porcine renin


J Med Chem 33: 2560-8 (1990)


BindingDB Entry DOI: 10.7270/Q20V8BR8
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50014136
PNG
(6-Amino-2-(3-benzyl-2,5,9-trioxo-[1,4]diazonan-1-y...)
Show SMILES CCC(C)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)N1C(=O)CCCC(=O)N[C@@H](Cc2ccccc2)C1=O
Show InChI InChI=1S/C36H48N6O5/c1-3-24(2)22-39-34(45)29(21-26-23-38-28-15-8-7-14-27(26)28)41-35(46)31(16-9-10-19-37)42-33(44)18-11-17-32(43)40-30(36(42)47)20-25-12-5-4-6-13-25/h4-8,12-15,23-24,29-31,38H,3,9-11,16-22,37H2,1-2H3,(H,39,45)(H,40,43)(H,41,46)/t24?,29-,30-,31-/m0/s1
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n/an/a 860n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human renin


J Med Chem 33: 2560-8 (1990)


BindingDB Entry DOI: 10.7270/Q20V8BR8
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50228789
PNG
(CHEMBL313326)
Show SMILES CC(C)CCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)N1C(=O)CC[C@@H](NC(=O)OCc2ccccc2)C(=O)N[C@H](Cc2ccccc2)C1=O
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n/an/a 870n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human renin


J Med Chem 33: 2560-8 (1990)


BindingDB Entry DOI: 10.7270/Q20V8BR8
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50014135
PNG
(6-Amino-2-(3-benzyl-6,6-dimethyl-2,5,9-trioxo-[1,4...)
Show SMILES CC(C)CCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)N1C(=O)CCC(C)(C)C(=O)N[C@@H](Cc2ccccc2)C1=O
Show InChI InChI=1S/C38H52N6O5/c1-25(2)18-21-40-34(46)30(23-27-24-41-29-15-9-8-14-28(27)29)42-35(47)32(16-10-11-20-39)44-33(45)17-19-38(3,4)37(49)43-31(36(44)48)22-26-12-6-5-7-13-26/h5-9,12-15,24-25,30-32,41H,10-11,16-23,39H2,1-4H3,(H,40,46)(H,42,47)(H,43,49)/t30-,31-,32-/m0/s1
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ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human renin


J Med Chem 33: 2560-8 (1990)


BindingDB Entry DOI: 10.7270/Q20V8BR8
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50014143
PNG
(6-Amino-2-(3-benzyl-8,8-dimethyl-2,5,9-trioxo-[1,4...)
Show SMILES CCC(C)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)N1C(=O)[C@H](Cc2ccccc2)NC(=O)CCC(C)(C)C1=O
Show InChI InChI=1S/C38H52N6O5/c1-5-25(2)23-41-34(46)30(22-27-24-40-29-16-10-9-15-28(27)29)43-35(47)32(17-11-12-20-39)44-36(48)31(21-26-13-7-6-8-14-26)42-33(45)18-19-38(3,4)37(44)49/h6-10,13-16,24-25,30-32,40H,5,11-12,17-23,39H2,1-4H3,(H,41,46)(H,42,45)(H,43,47)/t25?,30-,31-,32-/m0/s1
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n/an/a 1.40E+3n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human renin


J Med Chem 33: 2560-8 (1990)


BindingDB Entry DOI: 10.7270/Q20V8BR8
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50014142
PNG
(6-Amino-2-(3-benzyl-2,5,9-trioxo-8-phenyl-[1,4]dia...)
Show SMILES CC(C)CCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)N1C(=O)[C@H](Cc2ccccc2)NC(=O)CCC(c2ccccc2)C1=O
Show InChI InChI=1S/C42H52N6O5/c1-28(2)22-24-44-39(50)35(26-31-27-45-34-18-10-9-17-32(31)34)47-40(51)37(19-11-12-23-43)48-41(52)33(30-15-7-4-8-16-30)20-21-38(49)46-36(42(48)53)25-29-13-5-3-6-14-29/h3-10,13-18,27-28,33,35-37,45H,11-12,19-26,43H2,1-2H3,(H,44,50)(H,46,49)(H,47,51)/t33?,35-,36-,37-/m0/s1
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n/an/a 1.50E+3n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human renin


J Med Chem 33: 2560-8 (1990)


BindingDB Entry DOI: 10.7270/Q20V8BR8
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50014140
PNG
(6-Amino-2-(6-benzyl-3,5,8-trioxo-[1,4,7]oxadiazona...)
Show SMILES CC(C)CCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)N1C(=O)COCC(=O)N[C@@H](Cc2ccccc2)C1=O
Show InChI InChI=1S/C35H46N6O6/c1-23(2)15-17-37-33(44)28(19-25-20-38-27-13-7-6-12-26(25)27)40-34(45)30(14-8-9-16-36)41-32(43)22-47-21-31(42)39-29(35(41)46)18-24-10-4-3-5-11-24/h3-7,10-13,20,23,28-30,38H,8-9,14-19,21-22,36H2,1-2H3,(H,37,44)(H,39,42)(H,40,45)/t28-,29-,30-/m0/s1
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n/an/a 2.30E+3n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human renin


J Med Chem 33: 2560-8 (1990)


BindingDB Entry DOI: 10.7270/Q20V8BR8
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50014141
PNG
(6-Amino-2-(3,6-dibenzyl-7-methyl-2,5,9-trioxo-[1,4...)
Show SMILES CC(C)CCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)N1C(=O)CN[C@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C1=O
Show InChI InChI=1S/C42H53N7O5/c1-28(2)20-22-44-39(51)35(25-31-26-45-33-18-10-9-17-32(31)33)47-41(53)37(19-11-12-21-43)49-38(50)27-46-34(23-29-13-5-3-6-14-29)40(52)48-36(42(49)54)24-30-15-7-4-8-16-30/h3-10,13-18,26,28,34-37,45-46H,11-12,19-25,27,43H2,1-2H3,(H,44,51)(H,47,53)(H,48,52)/t34-,35+,36+,37+/m1/s1
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n/an/a 2.74E+3n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human renin


J Med Chem 33: 2560-8 (1990)


BindingDB Entry DOI: 10.7270/Q20V8BR8
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50014127
PNG
(2-[2-[6-Amino-2-(3-benzyl-6-benzyloxycarbonylamino...)
Show SMILES COC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)n1c(O)ccc(NC(O)OCc2ccccc2)c(=O)[nH]c(Cc2ccccc2)c1O
Show InChI InChI=1S/C46H57N7O9/c1-29(2)24-38(45(59)61-3)51-42(56)36(26-32-27-48-34-19-11-10-18-33(32)34)49-43(57)39(20-12-13-23-47)53-40(54)22-21-35(52-46(60)62-28-31-16-8-5-9-17-31)41(55)50-37(44(53)58)25-30-14-6-4-7-15-30/h4-11,14-19,21-22,27,29,36,38-39,46,48,52,54,58,60H,12-13,20,23-26,28,47H2,1-3H3,(H,49,57)(H,50,55)(H,51,56)/b35-21+,40-22+,44-37+/t36-,38-,39-,46?/m0/s1
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n/an/a 3.20E+3n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human renin


J Med Chem 33: 2560-8 (1990)


BindingDB Entry DOI: 10.7270/Q20V8BR8
More data for this
Ligand-Target Pair
Renin


(Rattus norvegicus)
BDBM50014135
PNG
(6-Amino-2-(3-benzyl-6,6-dimethyl-2,5,9-trioxo-[1,4...)
Show SMILES CC(C)CCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)N1C(=O)CCC(C)(C)C(=O)N[C@@H](Cc2ccccc2)C1=O
Show InChI InChI=1S/C38H52N6O5/c1-25(2)18-21-40-34(46)30(23-27-24-41-29-15-9-8-14-28(27)29)42-35(47)32(16-10-11-20-39)44-33(45)17-19-38(3,4)37(49)43-31(36(44)48)22-26-12-6-5-7-13-26/h5-9,12-15,24-25,30-32,41H,10-11,16-23,39H2,1-4H3,(H,40,46)(H,42,47)(H,43,49)/t30-,31-,32-/m0/s1
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n/an/a 1.20E+4n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against Porcine renin


J Med Chem 33: 2560-8 (1990)


BindingDB Entry DOI: 10.7270/Q20V8BR8
More data for this
Ligand-Target Pair
Renin


(Rattus norvegicus)
BDBM50014136
PNG
(6-Amino-2-(3-benzyl-2,5,9-trioxo-[1,4]diazonan-1-y...)
Show SMILES CCC(C)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)N1C(=O)CCCC(=O)N[C@@H](Cc2ccccc2)C1=O
Show InChI InChI=1S/C36H48N6O5/c1-3-24(2)22-39-34(45)29(21-26-23-38-28-15-8-7-14-27(26)28)41-35(46)31(16-9-10-19-37)42-33(44)18-11-17-32(43)40-30(36(42)47)20-25-12-5-4-6-13-25/h4-8,12-15,23-24,29-31,38H,3,9-11,16-22,37H2,1-2H3,(H,39,45)(H,40,43)(H,41,46)/t24?,29-,30-,31-/m0/s1
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PC sid
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n/an/a 2.20E+4n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against Porcine renin


J Med Chem 33: 2560-8 (1990)


BindingDB Entry DOI: 10.7270/Q20V8BR8
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50014129
PNG
(2-[2-[6-Amino-2-(2-benzyloxycarbonylamino-3-phenyl...)
Show SMILES COC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C41H52N6O7/c1-27(2)22-36(40(51)53-3)46-39(50)35(24-30-25-43-32-19-11-10-18-31(30)32)45-37(48)33(20-12-13-21-42)44-38(49)34(23-28-14-6-4-7-15-28)47-41(52)54-26-29-16-8-5-9-17-29/h4-11,14-19,25,27,33-36,43H,12-13,20-24,26,42H2,1-3H3,(H,44,49)(H,45,48)(H,46,50)(H,47,52)/t33-,34-,35-,36-/m0/s1
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n/an/a 3.10E+4n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human renin


J Med Chem 33: 2560-8 (1990)


BindingDB Entry DOI: 10.7270/Q20V8BR8
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50014131
PNG
(2-[2-[3-(Acetylamino-methylsulfanyl)-2-(2-tert-but...)
Show SMILES COC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CSCNC(C)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C38H52N6O8S/c1-23(2)17-31(36(49)51-7)42-34(47)30(19-26-20-39-28-16-12-11-15-27(26)28)41-35(48)32(21-53-22-40-24(3)45)43-33(46)29(18-25-13-9-8-10-14-25)44-37(50)52-38(4,5)6/h8-16,20,23,29-32,39H,17-19,21-22H2,1-7H3,(H,40,45)(H,41,48)(H,42,47)(H,43,46)(H,44,50)/t29-,30-,31-,32-/m0/s1
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n/an/a 4.00E+4n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human renin


J Med Chem 33: 2560-8 (1990)


BindingDB Entry DOI: 10.7270/Q20V8BR8
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%