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PubMed code 2118183

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))		BDBM50012922
PNG
(4-Methyl-2-[(pyridin-2-ylmethyl)-amino]-pentanoic ...)
Show SMILES CC(C)CC(NCc1ccccn1)C(=O)NC(CC1CCCCC1)C(O)CC(=O)NC(=O)C(Cc1cccnc1)c1nnc2c(CC(C)C)nc(cn12)-c1ccccc1
Show InChI InChI=1S/C46H59N9O4/c1-30(2)22-38-44-54-53-43(55(44)29-40(50-38)34-17-9-6-10-18-34)36(24-33-16-13-20-47-27-33)45(58)52-42(57)26-41(56)37(25-32-14-7-5-8-15-32)51-46(59)39(23-31(3)4)49-28-35-19-11-12-21-48-35/h6,9-13,16-21,27,29-32,36-37,39,41,49,56H,5,7-8,14-15,22-26,28H2,1-4H3,(H,51,59)(H,52,57,58)
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n/an/a 1n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
Tested in vitro for their ability to inhibit human renin incubated with human angiotensinogen

J Med Chem 33: 2326-34 (1990)


BindingDB Entry DOI: 10.7270/Q2H13105
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50012922
PNG
(4-Methyl-2-[(pyridin-2-ylmethyl)-amino]-pentanoic ...)
Show SMILES CC(C)CC(NCc1ccccn1)C(=O)NC(CC1CCCCC1)C(O)CC(=O)NC(=O)C(Cc1cccnc1)c1nnc2c(CC(C)C)nc(cn12)-c1ccccc1
Show InChI InChI=1S/C46H59N9O4/c1-30(2)22-38-44-54-53-43(55(44)29-40(50-38)34-17-9-6-10-18-34)36(24-33-16-13-20-47-27-33)45(58)52-42(57)26-41(56)37(25-32-14-7-5-8-15-32)51-46(59)39(23-31(3)4)49-28-35-19-11-12-21-48-35/h6,9-13,16-21,27,29-32,36-37,39,41,49,56H,5,7-8,14-15,22-26,28H2,1-4H3,(H,51,59)(H,52,57,58)
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n/an/a 1n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
Tested in vitro for their ability to inhibit human renin incubated with human angiotensinogen

J Med Chem 33: 2326-34 (1990)


BindingDB Entry DOI: 10.7270/Q2H13105
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50012928
PNG
(2-(3-Aminomethyl-benzylamino)-4-methyl-pentanoic a...)
Show SMILES CCCc1nc(cn2c(nnc12)C(Cc1cccnc1)C(=O)NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)C(CC(C)C)NCc1cccc(CN)c1)-c1cccnc1
Show InChI InChI=1S/C46H60N10O4/c1-4-11-37-44-55-54-43(56(44)29-40(51-37)35-17-10-19-49-28-35)36(22-34-16-9-18-48-26-34)45(59)53-42(58)24-41(57)38(23-31-12-6-5-7-13-31)52-46(60)39(20-30(2)3)50-27-33-15-8-14-32(21-33)25-47/h8-10,14-19,21,26,28-31,36,38-39,41,50,57H,4-7,11-13,20,22-25,27,47H2,1-3H3,(H,52,60)(H,53,58,59)/t36?,38-,39?,41-/m0/s1
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n/an/a 1.60n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
Tested in vitro for their ability to inhibit human renin incubated with human angiotensinogen

J Med Chem 33: 2326-34 (1990)


BindingDB Entry DOI: 10.7270/Q2H13105
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50012923
PNG
(2-(3-Aminomethyl-benzylamino)-4-methyl-pentanoic a...)
Show SMILES CC(C)CC(NCc1cccc(CN)c1)C(=O)NC(CC1CCCCC1)C(O)CC(=O)NC(=O)C(Cc1cccnc1)c1nnc2c(CC(C)C)nc(cn12)-c1ccccc1
Show InChI InChI=1S/C48H63N9O4/c1-31(2)21-40-46-56-55-45(57(46)30-42(52-40)37-18-9-6-10-19-37)38(24-36-17-12-20-50-28-36)47(60)54-44(59)26-43(58)39(25-33-13-7-5-8-14-33)53-48(61)41(22-32(3)4)51-29-35-16-11-15-34(23-35)27-49/h6,9-12,15-20,23,28,30-33,38-39,41,43,51,58H,5,7-8,13-14,21-22,24-27,29,49H2,1-4H3,(H,53,61)(H,54,59,60)
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n/an/a 1.70n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
Tested in vitro for their ability to inhibit human renin incubated with human angiotensinogen

J Med Chem 33: 2326-34 (1990)


BindingDB Entry DOI: 10.7270/Q2H13105
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50012923
PNG
(2-(3-Aminomethyl-benzylamino)-4-methyl-pentanoic a...)
Show SMILES CC(C)CC(NCc1cccc(CN)c1)C(=O)NC(CC1CCCCC1)C(O)CC(=O)NC(=O)C(Cc1cccnc1)c1nnc2c(CC(C)C)nc(cn12)-c1ccccc1
Show InChI InChI=1S/C48H63N9O4/c1-31(2)21-40-46-56-55-45(57(46)30-42(52-40)37-18-9-6-10-19-37)38(24-36-17-12-20-50-28-36)47(60)54-44(59)26-43(58)39(25-33-13-7-5-8-14-33)53-48(61)41(22-32(3)4)51-29-35-16-11-15-34(23-35)27-49/h6,9-12,15-20,23,28,30-33,38-39,41,43,51,58H,5,7-8,13-14,21-22,24-27,29,49H2,1-4H3,(H,53,61)(H,54,59,60)
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n/an/a 1.70n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
Tested in vitro for their ability to inhibit human renin incubated with human angiotensinogen

J Med Chem 33: 2326-34 (1990)


BindingDB Entry DOI: 10.7270/Q2H13105
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50012932
PNG
(4-(1-{1-Cyclohexylmethyl-2-hydroxy-4-[2-(8-isobuty...)
Show SMILES CC(C)CC(NCCCC(O)=O)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CC(=O)NC(=O)C(Cc1cccnc1)c1nnc2c(CC(C)C)nc(cn12)-c1ccccc1
Show InChI InChI=1S/C44H60N8O6/c1-28(2)21-35-42-51-50-41(52(42)27-37(47-35)32-16-9-6-10-17-32)33(23-31-15-11-19-45-26-31)43(57)49-39(54)25-38(53)34(24-30-13-7-5-8-14-30)48-44(58)36(22-29(3)4)46-20-12-18-40(55)56/h6,9-11,15-17,19,26-30,33-34,36,38,46,53H,5,7-8,12-14,18,20-25H2,1-4H3,(H,48,58)(H,55,56)(H,49,54,57)/t33?,34-,36?,38-/m0/s1
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n/an/a 1.90n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
Tested in vitro for their ability to inhibit human renin incubated with human angiotensinogen

J Med Chem 33: 2326-34 (1990)


BindingDB Entry DOI: 10.7270/Q2H13105
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50012925
PNG
(2-Amino-6-(1-{1-cyclohexylmethyl-2-hydroxy-4-[2-(8...)
Show SMILES CC(C)CC(NCCCC[C@H](N)C(O)=O)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CC(=O)NC(=O)C(Cc1cccnc1)c1nnc2c(CC(C)C)nc(cn12)-c1ccccc1
Show InChI InChI=1S/C46H65N9O6/c1-29(2)22-37-43-54-53-42(55(43)28-39(50-37)33-17-9-6-10-18-33)34(24-32-16-13-20-48-27-32)44(58)52-41(57)26-40(56)36(25-31-14-7-5-8-15-31)51-45(59)38(23-30(3)4)49-21-12-11-19-35(47)46(60)61/h6,9-10,13,16-18,20,27-31,34-36,38,40,49,56H,5,7-8,11-12,14-15,19,21-26,47H2,1-4H3,(H,51,59)(H,60,61)(H,52,57,58)/t34?,35-,36-,38?,40-/m0/s1
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n/an/a 3.70n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
Tested in vitro for their ability to inhibit human renin incubated with human angiotensinogen

J Med Chem 33: 2326-34 (1990)


BindingDB Entry DOI: 10.7270/Q2H13105
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50012935
PNG
(CHEMBL431401 | N-(2-Cyclohexyl-1-cyclohexylmethyl-...)
Show SMILES CCCc1nc(cn2c(CC(=O)N[C@@H](CC3CCCCC3)C(O)C3CCCCC3)nnc12)-c1cccnc1
Show InChI InChI=1S/C30H42N6O2/c1-2-10-24-30-35-34-27(36(30)20-26(32-24)23-15-9-16-31-19-23)18-28(37)33-25(17-21-11-5-3-6-12-21)29(38)22-13-7-4-8-14-22/h9,15-16,19-22,25,29,38H,2-8,10-14,17-18H2,1H3,(H,33,37)/t25-,29?/m0/s1
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n/an/a 48n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
Tested in vitro for their ability to inhibit human renin incubated with human angiotensinogen

J Med Chem 33: 2326-34 (1990)


BindingDB Entry DOI: 10.7270/Q2H13105
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50012933
PNG
(4-Methyl-2-[(pyridin-2-ylmethyl)-amino]-pentanoic ...)
Show SMILES CC(C)CC(NCc1ccccn1)C(=O)NC(CC1CCCCC1)C(O)CC(=O)NC(=O)Cc1nnc2c(CC(C)C)nc(cn12)-c1ccccc1
Show InChI InChI=1S/C40H54N8O4/c1-26(2)19-32-39-47-46-36(48(39)25-34(43-32)29-15-9-6-10-16-29)23-38(51)45-37(50)22-35(49)31(21-28-13-7-5-8-14-28)44-40(52)33(20-27(3)4)42-24-30-17-11-12-18-41-30/h6,9-12,15-18,25-28,31,33,35,42,49H,5,7-8,13-14,19-24H2,1-4H3,(H,44,52)(H,45,50,51)
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n/an/a 63n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
Tested in vitro for their ability to inhibit human renin incubated with human angiotensinogen

J Med Chem 33: 2326-34 (1990)


BindingDB Entry DOI: 10.7270/Q2H13105
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50012929
PNG
(2-(3-Aminomethyl-benzylamino)-4-methyl-pentanoic a...)
Show SMILES CC(C)CC(NC(=O)C(CC(C)C)NCc1cccc(CN)c1)C(O)CC(=O)NC(=O)C(Cc1cccnc1)c1nnc2c(CC(C)C)nc(cn12)-c1ccccc1
Show InChI InChI=1S/C45H59N9O4/c1-28(2)18-36(50-45(58)38(20-30(5)6)48-26-32-13-10-12-31(21-32)24-46)40(55)23-41(56)51-44(57)35(22-33-14-11-17-47-25-33)42-52-53-43-37(19-29(3)4)49-39(27-54(42)43)34-15-8-7-9-16-34/h7-17,21,25,27-30,35-36,38,40,48,55H,18-20,22-24,26,46H2,1-6H3,(H,50,58)(H,51,56,57)
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n/an/a 130n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
Tested in vitro for their ability to inhibit human renin incubated with human angiotensinogen

J Med Chem 33: 2326-34 (1990)


BindingDB Entry DOI: 10.7270/Q2H13105
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50012929
PNG
(2-(3-Aminomethyl-benzylamino)-4-methyl-pentanoic a...)
Show SMILES CC(C)CC(NC(=O)C(CC(C)C)NCc1cccc(CN)c1)C(O)CC(=O)NC(=O)C(Cc1cccnc1)c1nnc2c(CC(C)C)nc(cn12)-c1ccccc1
Show InChI InChI=1S/C45H59N9O4/c1-28(2)18-36(50-45(58)38(20-30(5)6)48-26-32-13-10-12-31(21-32)24-46)40(55)23-41(56)51-44(57)35(22-33-14-11-17-47-25-33)42-52-53-43-37(19-29(3)4)49-39(27-54(42)43)34-15-8-7-9-16-34/h7-17,21,25,27-30,35-36,38,40,48,55H,18-20,22-24,26,46H2,1-6H3,(H,50,58)(H,51,56,57)
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n/an/a 130n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
Tested in vitro for their ability to inhibit human renin incubated with human angiotensinogen

J Med Chem 33: 2326-34 (1990)


BindingDB Entry DOI: 10.7270/Q2H13105
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50012924
PNG
(CHEMBL78121 | N-(2-Cyclohexyl-1-cyclohexylmethyl-2...)
Show SMILES CC(C)Cc1nc(cn2c(nnc12)C(Cc1cccnc1)C(=O)N[C@@H](CC1CCCCC1)C(O)C1CCCCC1)-c1ccccc1
Show InChI InChI=1S/C38H50N6O2/c1-26(2)21-33-37-43-42-36(44(37)25-34(40-33)29-16-8-4-9-17-29)31(22-28-15-12-20-39-24-28)38(46)41-32(23-27-13-6-3-7-14-27)35(45)30-18-10-5-11-19-30/h4,8-9,12,15-17,20,24-27,30-32,35,45H,3,5-7,10-11,13-14,18-19,21-23H2,1-2H3,(H,41,46)/t31?,32-,35?/m0/s1
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n/an/a 290n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
Tested in vitro for their ability to inhibit human renin incubated with human angiotensinogen

J Med Chem 33: 2326-34 (1990)


BindingDB Entry DOI: 10.7270/Q2H13105
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50012934
PNG
(CHEMBL307388 | N-(2-Cyclohexyl-1-cyclohexylmethyl-...)
Show SMILES CC(C)Cc1nc(cn2c(nnc12)C(Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)C(O)C1CCCCC1)-c1ccccc1
Show InChI InChI=1S/C36H49N7O2/c1-24(2)18-31-35-42-41-34(43(35)22-32(39-31)26-14-8-4-9-15-26)29(20-28-21-37-23-38-28)36(45)40-30(19-25-12-6-3-7-13-25)33(44)27-16-10-5-11-17-27/h4,8-9,14-15,21-25,27,29-30,33,44H,3,5-7,10-13,16-20H2,1-2H3,(H,37,38)(H,40,45)/t29?,30-,33?/m0/s1
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n/an/a 330n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
Tested in vitro for their ability to inhibit human renin incubated with human angiotensinogen

J Med Chem 33: 2326-34 (1990)


BindingDB Entry DOI: 10.7270/Q2H13105
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50406416
PNG
(CHEMBL2114143)
Show SMILES CC(C)Cc1nc(cn2c(CC(=O)N[C@@H](CC3CCCCC3)[C@@H](O)C3CCCCC3)nnc12)-c1ccccc1
Show InChI InChI=1S/C32H45N5O2/c1-22(2)18-27-32-36-35-29(37(32)21-28(33-27)24-14-8-4-9-15-24)20-30(38)34-26(19-23-12-6-3-7-13-23)31(39)25-16-10-5-11-17-25/h4,8-9,14-15,21-23,25-26,31,39H,3,5-7,10-13,16-20H2,1-2H3,(H,34,38)/t26-,31-/m0/s1
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n/an/a 1.10E+3n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
Tested in vitro for their ability to inhibit human renin incubated with human angiotensinogen

J Med Chem 33: 2326-34 (1990)


BindingDB Entry DOI: 10.7270/Q2H13105
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50012927
PNG
(CHEMBL76896 | N-(2-Cyclohexyl-1-cyclohexylmethyl-2...)
Show SMILES CCCc1nc(cn2c(CC(=O)N[C@@H](CC3CCCCC3)C(O)C3CCCCC3)nnc12)-c1ccccc1
Show InChI InChI=1S/C31H43N5O2/c1-2-12-25-31-35-34-28(36(31)21-27(32-25)23-15-8-4-9-16-23)20-29(37)33-26(19-22-13-6-3-7-14-22)30(38)24-17-10-5-11-18-24/h4,8-9,15-16,21-22,24,26,30,38H,2-3,5-7,10-14,17-20H2,1H3,(H,33,37)/t26-,30?/m0/s1
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n/an/a 1.92E+3n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
Tested in vitro for their ability to inhibit human renin incubated with human angiotensinogen

J Med Chem 33: 2326-34 (1990)


BindingDB Entry DOI: 10.7270/Q2H13105
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50012926
PNG
(CHEMBL308335 | N-(2-Cyclohexyl-1-cyclohexylmethyl-...)
Show SMILES CCCc1nc(C)cn2c(CC(=O)N[C@@H](CC3CCCCC3)C(O)C3CCCCC3)nnc12
Show InChI InChI=1S/C26H41N5O2/c1-3-10-21-26-30-29-23(31(26)17-18(2)27-21)16-24(32)28-22(15-19-11-6-4-7-12-19)25(33)20-13-8-5-9-14-20/h17,19-20,22,25,33H,3-16H2,1-2H3,(H,28,32)/t22-,25?/m0/s1
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n/an/a 3.20E+4n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
Tested in vitro for their ability to inhibit human renin incubated with human angiotensinogen

J Med Chem 33: 2326-34 (1990)


BindingDB Entry DOI: 10.7270/Q2H13105
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50012931
PNG
(CHEMBL73980 | N-(1-Cyclohexylmethyl-2-hydroxy-hexy...)
Show SMILES CCCCC(O)[C@H](CC1CCCCC1)NC(=O)Cc1nnc2c(CCC)nc(C)cn12
Show InChI InChI=1S/C24H39N5O2/c1-4-6-13-21(30)20(14-18-11-8-7-9-12-18)26-23(31)15-22-27-28-24-19(10-5-2)25-17(3)16-29(22)24/h16,18,20-21,30H,4-15H2,1-3H3,(H,26,31)/t20-,21?/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
Tested in vitro for their ability to inhibit human renin incubated with human angiotensinogen

J Med Chem 33: 2326-34 (1990)


BindingDB Entry DOI: 10.7270/Q2H13105
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50406415
PNG
(CHEMBL2115170)
Show SMILES CC(C)Cc1nc(cn2c(CC(=O)N[C@@H](CC3CCCCC3)[C@H](O)C3CCCCC3)nnc12)-c1ccccc1
Show InChI InChI=1S/C32H45N5O2/c1-22(2)18-27-32-36-35-29(37(32)21-28(33-27)24-14-8-4-9-15-24)20-30(38)34-26(19-23-12-6-3-7-13-23)31(39)25-16-10-5-11-17-25/h4,8-9,14-15,21-23,25-26,31,39H,3,5-7,10-13,16-20H2,1-2H3,(H,34,38)/t26-,31+/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
Tested in vitro for their ability to inhibit human renin incubated with human angiotensinogen

J Med Chem 33: 2326-34 (1990)


BindingDB Entry DOI: 10.7270/Q2H13105
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%