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12 molecules are shown

Wt: 431.6
BDBM17942
Wt: 489.6
BDBM17943
Wt: 532.7
BDBM17944
Wt: 744.0
BDBM50006192
Wt: 715.0
BDBM50006157
Wt: 730.0
BDBM50036987
Wt: 769.1
BDBM50036997
Wt: 760.0
BDBM50037004
Wt: 760.0
BDBM50037011
Wt: 716.0
BDBM50037014
Wt: 489.6
BDBM50330343
Wt: 503.6
BDBM50387284

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 22 hits for monomerid = 17942,17943,17944,50006192,50006157,50036987,50036997,50037004,50037011,50037014,50330343,50387284   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Renin


(Homo sapiens (human))
BDBM17942
PNG
((2R,4S,5S)-5-amino-N-butyl-4-hydroxy-2,7,7-trimeth...)
Show SMILES CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)CC(C)(C)CC(=O)N1CCCc2ccccc12
Show InChI InChI=1S/C25H41N3O3/c1-5-6-13-27-24(31)18(2)15-22(29)20(26)16-25(3,4)17-23(30)28-14-9-11-19-10-7-8-12-21(19)28/h7-8,10,12,18,20,22,29H,5-6,9,11,13-17,26H2,1-4H3,(H,27,31)/t18-,20+,22+/m1/s1
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n/an/a 52n/an/an/an/a7.237



Novartis Pharmaceuticals



Assay Description
In vitro potencies of compounds against purified human recombinant renin were determined by its cleavage of substrate angiotensinogen. The angiotensi...


Chem Biol 7: 493-504 (2000)


Article DOI: 10.1016/S1074-5521(00)00134-4
BindingDB Entry DOI: 10.7270/Q2V40SGJ
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Renin


(Homo sapiens (human))
BDBM50006157
PNG
(5-{2-[1-Benzyl-2-(4-methoxymethoxy-piperidin-1-yl)...)
Show SMILES CCCCNC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCC)N[C@@H](Cc1ccccc1)C(=O)N1CCC(CC1)OCOC)C(C)C
Show InChI InChI=1S/C41H70N4O6/c1-6-8-20-35(43-37(27-32-18-14-11-15-19-32)41(49)45-24-21-33(22-25-45)51-29-50-5)40(48)44-36(26-31-16-12-10-13-17-31)38(46)28-34(30(3)4)39(47)42-23-9-7-2/h11,14-15,18-19,30-31,33-38,43,46H,6-10,12-13,16-17,20-29H2,1-5H3,(H,42,47)(H,44,48)/t34-,35-,36-,37-,38-/m0/s1
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n/an/a 8.70n/an/an/an/a7.4n/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro activity against human renin (pH 6.0)


J Med Chem 35: 1735-46 (1992)


Article DOI: 10.1021/jm00088a007
BindingDB Entry DOI: 10.7270/Q27943MQ
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Renin


(Homo sapiens (human))
BDBM17944
PNG
(Renin nonpeptide inhibitor, 4 | methyl N-[(3R)-1-[...)
Show SMILES CCCCNC(=O)[C@@H](C[C@H](O)[C@@H](N)CC(C)(C)CC(=O)N1C[C@@H](Cc2ccccc12)NC(=O)OC)C(C)C
Show InChI InChI=1S/C29H48N4O5/c1-7-8-13-31-27(36)22(19(2)3)15-25(34)23(30)16-29(4,5)17-26(35)33-18-21(32-28(37)38-6)14-20-11-9-10-12-24(20)33/h9-12,19,21-23,25,34H,7-8,13-18,30H2,1-6H3,(H,31,36)(H,32,37)/t21-,22+,23+,25+/m1/s1
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n/an/a 0.5n/an/an/an/a7.237



Novartis Pharmaceuticals



Assay Description
In vitro potencies of compounds against purified human recombinant renin were determined by its cleavage of substrate angiotensinogen. The angiotensi...


Chem Biol 7: 493-504 (2000)


Article DOI: 10.1016/S1074-5521(00)00134-4
BindingDB Entry DOI: 10.7270/Q2V40SGJ
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Pepsin A


(Porcine)
BDBM17942
PNG
((2R,4S,5S)-5-amino-N-butyl-4-hydroxy-2,7,7-trimeth...)
Show SMILES CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)CC(C)(C)CC(=O)N1CCCc2ccccc12
Show InChI InChI=1S/C25H41N3O3/c1-5-6-13-27-24(31)18(2)15-22(29)20(26)16-25(3,4)17-23(30)28-14-9-11-19-10-7-8-12-21(19)28/h7-8,10,12,18,20,22,29H,5-6,9,11,13-17,26H2,1-4H3,(H,27,31)/t18-,20+,22+/m1/s1
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n/an/a>1.00E+5n/an/an/an/a2.037



Novartis Pharmaceuticals



Assay Description
In vitro potencies of compounds against purified porcine pepsin were determined by its cleavage of substrate hemoglobin. After incubation, proteins w...


Chem Biol 7: 493-504 (2000)


Article DOI: 10.1016/S1074-5521(00)00134-4
BindingDB Entry DOI: 10.7270/Q2V40SGJ
More data for this
Ligand-Target Pair
Pepsin A


(Porcine)
BDBM17943
PNG
(Renin nonpeptide inhibitor, 3 | methyl (3S)-1-[(5S...)
Show SMILES CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)CC(C)(C)CC(=O)N1C[C@H](Cc2ccccc12)C(=O)OC
Show InChI InChI=1S/C27H43N3O5/c1-6-7-12-29-25(33)18(2)13-23(31)21(28)15-27(3,4)16-24(32)30-17-20(26(34)35-5)14-19-10-8-9-11-22(19)30/h8-11,18,20-21,23,31H,6-7,12-17,28H2,1-5H3,(H,29,33)/t18-,20+,21+,23+/m1/s1
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n/an/a>1.00E+5n/an/an/an/a2.037



Novartis Pharmaceuticals



Assay Description
In vitro potencies of compounds against purified porcine pepsin were determined by its cleavage of substrate hemoglobin. After incubation, proteins w...


Chem Biol 7: 493-504 (2000)


Article DOI: 10.1016/S1074-5521(00)00134-4
BindingDB Entry DOI: 10.7270/Q2V40SGJ
More data for this
Ligand-Target Pair
Pepsin A


(Porcine)
BDBM17944
PNG
(Renin nonpeptide inhibitor, 4 | methyl N-[(3R)-1-[...)
Show SMILES CCCCNC(=O)[C@@H](C[C@H](O)[C@@H](N)CC(C)(C)CC(=O)N1C[C@@H](Cc2ccccc12)NC(=O)OC)C(C)C
Show InChI InChI=1S/C29H48N4O5/c1-7-8-13-31-27(36)22(19(2)3)15-25(34)23(30)16-29(4,5)17-26(35)33-18-21(32-28(37)38-6)14-20-11-9-10-12-24(20)33/h9-12,19,21-23,25,34H,7-8,13-18,30H2,1-6H3,(H,31,36)(H,32,37)/t21-,22+,23+,25+/m1/s1
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n/an/a>1.00E+5n/an/an/an/a2.037



Novartis Pharmaceuticals



Assay Description
In vitro potencies of compounds against purified porcine pepsin were determined by its cleavage of substrate hemoglobin. After incubation, proteins w...


Chem Biol 7: 493-504 (2000)


Article DOI: 10.1016/S1074-5521(00)00134-4
BindingDB Entry DOI: 10.7270/Q2V40SGJ
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (human))
BDBM50006157
PNG
(5-{2-[1-Benzyl-2-(4-methoxymethoxy-piperidin-1-yl)...)
Show SMILES CCCCNC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCC)N[C@@H](Cc1ccccc1)C(=O)N1CCC(CC1)OCOC)C(C)C
Show InChI InChI=1S/C41H70N4O6/c1-6-8-20-35(43-37(27-32-18-14-11-15-19-32)41(49)45-24-21-33(22-25-45)51-29-50-5)40(48)44-36(26-31-16-12-10-13-17-31)38(46)28-34(30(3)4)39(47)42-23-9-7-2/h11,14-15,18-19,30-31,33-38,43,46H,6-10,12-13,16-17,20-29H2,1-5H3,(H,42,47)(H,44,48)/t34-,35-,36-,37-,38-/m0/s1
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n/an/a 8.70n/an/an/an/a7.4n/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro potency against plasma renin at a pH of 7.4


J Med Chem 35: 1722-34 (1992)


Article DOI: 10.1021/jm00088a006
BindingDB Entry DOI: 10.7270/Q2C24VCH
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Renin


(Homo sapiens (human))
BDBM50006192
PNG
(5-{2-[1-Benzyl-2-(4-methoxymethoxy-piperidin-1-yl)...)
Show SMILES CCCC[C@H](N[C@@H](Cc1ccccc1)C(=O)N1CCC(CC1)OCOC)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@@H](C(C)C)C(=O)NCCCN(C)C
Show InChI InChI=1S/C42H73N5O6/c1-7-8-20-36(44-38(28-33-18-13-10-14-19-33)42(51)47-25-21-34(22-26-47)53-30-52-6)41(50)45-37(27-32-16-11-9-12-17-32)39(48)29-35(31(2)3)40(49)43-23-15-24-46(4)5/h10,13-14,18-19,31-32,34-39,44,48H,7-9,11-12,15-17,20-30H2,1-6H3,(H,43,49)(H,45,50)/t35-,36-,37-,38-,39-/m0/s1
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n/an/a 2.10n/an/an/an/a6.0n/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro activity against human renin (pH 6.0)


J Med Chem 35: 1735-46 (1992)


Article DOI: 10.1021/jm00088a007
BindingDB Entry DOI: 10.7270/Q27943MQ
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Renin


(Homo sapiens (human))
BDBM50006157
PNG
(5-{2-[1-Benzyl-2-(4-methoxymethoxy-piperidin-1-yl)...)
Show SMILES CCCCNC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCC)N[C@@H](Cc1ccccc1)C(=O)N1CCC(CC1)OCOC)C(C)C
Show InChI InChI=1S/C41H70N4O6/c1-6-8-20-35(43-37(27-32-18-14-11-15-19-32)41(49)45-24-21-33(22-25-45)51-29-50-5)40(48)44-36(26-31-16-12-10-13-17-31)38(46)28-34(30(3)4)39(47)42-23-9-7-2/h11,14-15,18-19,30-31,33-38,43,46H,6-10,12-13,16-17,20-29H2,1-5H3,(H,42,47)(H,44,48)/t34-,35-,36-,37-,38-/m0/s1
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n/an/a 1.80n/an/an/an/a6.0n/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro activity against human renin (pH 6.0)


J Med Chem 35: 1735-46 (1992)


Article DOI: 10.1021/jm00088a007
BindingDB Entry DOI: 10.7270/Q27943MQ
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Renin


(Homo sapiens (human))
BDBM50036987
PNG
((2S,4S,5S)-5-{(S)-2-[(S)-1-Benzyl-2-(4-methoxymeth...)
Show SMILES CCCC[C@H](N[C@@H](Cc1ccccc1)C(=O)N1CCC(CC1)OCOC)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)N
Show InChI InChI=1S/C41H71N5O6/c1-7-8-19-34(44-36(25-31-17-13-10-14-18-31)40(50)46-22-20-32(21-23-46)52-28-51-6)39(49)45-35(24-30-15-11-9-12-16-30)37(47)26-33(29(2)3)38(48)43-27-41(4,5)42/h10,13-14,17-18,29-30,32-37,44,47H,7-9,11-12,15-16,19-28,42H2,1-6H3,(H,43,48)(H,45,49)/t33-,34-,35-,36-,37-/m0/s1
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n/an/a 12n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Tested in vitro for its ability to inhibit the human plasma renin


J Med Chem 37: 2991-3007 (1994)


Article DOI: 10.1021/jm00045a003
BindingDB Entry DOI: 10.7270/Q26H4GFS
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Renin


(Homo sapiens (human))
BDBM50036997
PNG
((2S,4S,5S)-5-{(S)-2-[(S)-1-Benzyl-2-(4-methoxymeth...)
Show SMILES CCCC[C@H](N[C@@H](Cc1ccccc1)C(=O)N1CCC(CC1)OCOC)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@@H](C(C)C)C(=O)NCCC1CCCCC1
Show InChI InChI=1S/C45H76N4O6/c1-5-6-22-39(47-41(30-36-20-14-9-15-21-36)45(53)49-27-24-37(25-28-49)55-32-54-4)44(52)48-40(29-35-18-12-8-13-19-35)42(50)31-38(33(2)3)43(51)46-26-23-34-16-10-7-11-17-34/h9,14-15,20-21,33-35,37-42,47,50H,5-8,10-13,16-19,22-32H2,1-4H3,(H,46,51)(H,48,52)/t38-,39-,40-,41-,42-/m0/s1
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n/an/a 40n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Tested in vitro for its ability to inhibit the human plasma renin


J Med Chem 37: 2991-3007 (1994)


Article DOI: 10.1021/jm00045a003
BindingDB Entry DOI: 10.7270/Q26H4GFS
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Renin


(Homo sapiens (human))
BDBM50037004
PNG
(3-((2S,4S,5S)-5-{(S)-2-[(S)-1-Benzyl-2-(4-methoxym...)
Show SMILES CCCC[C@H](O[C@@H](Cc1ccccc1)C(=O)N1CCC(CC1)OCOC)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@@H](C(C)C)C(=O)NCCC(=O)OCC
Show InChI InChI=1S/C42H69N3O9/c1-6-8-19-37(54-38(27-32-17-13-10-14-18-32)42(50)45-24-21-33(22-25-45)53-29-51-5)41(49)44-35(26-31-15-11-9-12-16-31)36(46)28-34(30(3)4)40(48)43-23-20-39(47)52-7-2/h10,13-14,17-18,30-31,33-38,46H,6-9,11-12,15-16,19-29H2,1-5H3,(H,43,48)(H,44,49)/t34-,35-,36-,37-,38-/m0/s1
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n/an/a 12n/an/an/an/a7.4n/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Tested in vitro for its ability to inhibit the human plasma renin at pH of 7.4


J Med Chem 37: 2991-3007 (1994)


Article DOI: 10.1021/jm00045a003
BindingDB Entry DOI: 10.7270/Q26H4GFS
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Renin


(Homo sapiens (human))
BDBM50037011
PNG
((2S,4S,5S)-5-{(S)-2-[(S)-1-Benzyl-2-(4-methoxymeth...)
Show SMILES CCCC[C@H](N[C@@H](Cc1ccccc1)C(=O)N1CCC(CC1)OCOC)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@@H](C(C)C)C(=O)NCCCNCCO
Show InChI InChI=1S/C42H73N5O7/c1-5-6-18-36(45-38(28-33-16-11-8-12-17-33)42(52)47-24-19-34(20-25-47)54-30-53-4)41(51)46-37(27-32-14-9-7-10-15-32)39(49)29-35(31(2)3)40(50)44-22-13-21-43-23-26-48/h8,11-12,16-17,31-32,34-39,43,45,48-49H,5-7,9-10,13-15,18-30H2,1-4H3,(H,44,50)(H,46,51)/t35-,36-,37-,38-,39-/m0/s1
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n/an/a 7.90n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Tested in vitro for its ability to inhibit the human plasma renin


J Med Chem 37: 2991-3007 (1994)


Article DOI: 10.1021/jm00045a003
BindingDB Entry DOI: 10.7270/Q26H4GFS
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Renin


(Homo sapiens (human))
BDBM50037014
PNG
((2S,4S,5S)-5-{(S)-2-[(S)-1-Benzyl-2-(4-methoxymeth...)
Show SMILES CCCC[C@H](N[C@@H](Cc1ccccc1)C(=O)N1CCC(CC1)OCOC)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@@H](C(C)C)C(=O)NCCCN
Show InChI InChI=1S/C40H69N5O6/c1-5-6-18-34(43-36(26-31-16-11-8-12-17-31)40(49)45-23-19-32(20-24-45)51-28-50-4)39(48)44-35(25-30-14-9-7-10-15-30)37(46)27-33(29(2)3)38(47)42-22-13-21-41/h8,11-12,16-17,29-30,32-37,43,46H,5-7,9-10,13-15,18-28,41H2,1-4H3,(H,42,47)(H,44,48)/t33-,34-,35-,36-,37-/m0/s1
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n/an/a 9.5n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Tested in vitro for its ability to inhibit the human plasma renin


J Med Chem 37: 2991-3007 (1994)


Article DOI: 10.1021/jm00045a003
BindingDB Entry DOI: 10.7270/Q26H4GFS
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Renin


(Homo sapiens (human))
BDBM50330343
PNG
((R)-methyl 1-((5S,6S,8R)-5-amino-9-(butylamino)-6-...)
Show SMILES CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)CC(C)(C)CC(=O)N1C[C@@H](Cc2ccccc12)C(=O)OC
Show InChI InChI=1S/C27H43N3O5/c1-6-7-12-29-25(33)18(2)13-23(31)21(28)15-27(3,4)16-24(32)30-17-20(26(34)35-5)14-19-10-8-9-11-22(19)30/h8-11,18,20-21,23,31H,6-7,12-17,28H2,1-5H3,(H,29,33)/t18-,20-,21+,23+/m1/s1
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n/an/a 0.800n/an/an/an/an/an/a



Novartis Pharmaceuticals Corp

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin in buffer


J Med Chem 53: 7490-520 (2010)


Article DOI: 10.1021/jm901885s
BindingDB Entry DOI: 10.7270/Q2S75GKG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Renin


(Homo sapiens (human))
BDBM17944
PNG
(Renin nonpeptide inhibitor, 4 | methyl N-[(3R)-1-[...)
Show SMILES CCCCNC(=O)[C@@H](C[C@H](O)[C@@H](N)CC(C)(C)CC(=O)N1C[C@@H](Cc2ccccc12)NC(=O)OC)C(C)C
Show InChI InChI=1S/C29H48N4O5/c1-7-8-13-31-27(36)22(19(2)3)15-25(34)23(30)16-29(4,5)17-26(35)33-18-21(32-28(37)38-6)14-20-11-9-10-12-24(20)33/h9-12,19,21-23,25,34H,7-8,13-18,30H2,1-6H3,(H,31,36)(H,32,37)/t21-,22+,23+,25+/m1/s1
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n/an/a 0.5n/an/an/an/an/an/a



Novartis Pharmaceuticals Corp

Curated by ChEMBL


Assay Description
Inhibition of renin in plasma


J Med Chem 53: 7490-520 (2010)


Article DOI: 10.1021/jm901885s
BindingDB Entry DOI: 10.7270/Q2S75GKG
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Renin


(Homo sapiens (human))
BDBM17943
PNG
(Renin nonpeptide inhibitor, 3 | methyl (3S)-1-[(5S...)
Show SMILES CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)CC(C)(C)CC(=O)N1C[C@H](Cc2ccccc12)C(=O)OC
Show InChI InChI=1S/C27H43N3O5/c1-6-7-12-29-25(33)18(2)13-23(31)21(28)15-27(3,4)16-24(32)30-17-20(26(34)35-5)14-19-10-8-9-11-22(19)30/h8-11,18,20-21,23,31H,6-7,12-17,28H2,1-5H3,(H,29,33)/t18-,20+,21+,23+/m1/s1
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n/an/a 0.800n/an/an/an/an/an/a



Gyeongsang National University (GNU)

Curated by ChEMBL


Assay Description
Inhibition of human renin


Eur J Med Chem 46: 2469-76 (2011)


Article DOI: 10.1016/j.ejmech.2011.03.035
BindingDB Entry DOI: 10.7270/Q2GM87NM
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Renin


(Homo sapiens (human))
BDBM50387284
PNG
(CHEMBL2048570)
Show SMILES CC(C)[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(CC1(C)C)c1ccccc1C)C(=O)NCC(C)(C)C(N)=O
Show InChI InChI=1S/C27H45N5O4/c1-17(2)19(24(35)30-15-26(4,5)25(29)36)12-22(33)20(28)13-31-14-23(34)32(16-27(31,6)7)21-11-9-8-10-18(21)3/h8-11,17,19-20,22,33H,12-16,28H2,1-7H3,(H2,29,36)(H,30,35)/t19-,20-,22-/m0/s1
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n/an/a 1.70n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of human purified renin


Bioorg Med Chem Lett 22: 4561-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.092
BindingDB Entry DOI: 10.7270/Q2BK1DD9
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Renin


(Macaca fascicularis)
BDBM50387284
PNG
(CHEMBL2048570)
Show SMILES CC(C)[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(CC1(C)C)c1ccccc1C)C(=O)NCC(C)(C)C(N)=O
Show InChI InChI=1S/C27H45N5O4/c1-17(2)19(24(35)30-15-26(4,5)25(29)36)12-22(33)20(28)13-31-14-23(34)32(16-27(31,6)7)21-11-9-8-10-18(21)3/h8-11,17,19-20,22,33H,12-16,28H2,1-7H3,(H2,29,36)(H,30,35)/t19-,20-,22-/m0/s1
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n/an/a 24n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of renin in cynomolgus monkey plasma


Bioorg Med Chem Lett 22: 4561-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.092
BindingDB Entry DOI: 10.7270/Q2BK1DD9
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (human))
BDBM50006157
PNG
(5-{2-[1-Benzyl-2-(4-methoxymethoxy-piperidin-1-yl)...)
Show SMILES CCCCNC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCC)N[C@@H](Cc1ccccc1)C(=O)N1CCC(CC1)OCOC)C(C)C
Show InChI InChI=1S/C41H70N4O6/c1-6-8-20-35(43-37(27-32-18-14-11-15-19-32)41(49)45-24-21-33(22-25-45)51-29-50-5)40(48)44-36(26-31-16-12-10-13-17-31)38(46)28-34(30(3)4)39(47)42-23-9-7-2/h11,14-15,18-19,30-31,33-38,43,46H,6-10,12-13,16-17,20-29H2,1-5H3,(H,42,47)(H,44,48)/t34-,35-,36-,37-,38-/m0/s1
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n/an/a 0.900n/an/an/an/a6.0n/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro potency against plasma renin at a pH of 7.4


J Med Chem 35: 1722-34 (1992)


Article DOI: 10.1021/jm00088a006
BindingDB Entry DOI: 10.7270/Q2C24VCH
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Renin


(Homo sapiens (human))
BDBM50006192
PNG
(5-{2-[1-Benzyl-2-(4-methoxymethoxy-piperidin-1-yl)...)
Show SMILES CCCC[C@H](N[C@@H](Cc1ccccc1)C(=O)N1CCC(CC1)OCOC)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@@H](C(C)C)C(=O)NCCCN(C)C
Show InChI InChI=1S/C42H73N5O6/c1-7-8-20-36(44-38(28-33-18-13-10-14-19-33)42(51)47-25-21-34(22-26-47)53-30-52-6)41(50)45-37(27-32-16-11-9-12-17-32)39(48)29-35(31(2)3)40(49)43-23-15-24-46(4)5/h10,13-14,18-19,31-32,34-39,44,48H,7-9,11-12,15-17,20-30H2,1-6H3,(H,43,49)(H,45,50)/t35-,36-,37-,38-,39-/m0/s1
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n/an/a 6.10n/an/an/an/a7.4n/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro potency against human plasma renin at a pH of 7.4


J Med Chem 35: 1735-46 (1992)


Article DOI: 10.1021/jm00088a007
BindingDB Entry DOI: 10.7270/Q27943MQ
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Renin


(Homo sapiens (human))
BDBM17943
PNG
(Renin nonpeptide inhibitor, 3 | methyl (3S)-1-[(5S...)
Show SMILES CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)CC(C)(C)CC(=O)N1C[C@H](Cc2ccccc12)C(=O)OC
Show InChI InChI=1S/C27H43N3O5/c1-6-7-12-29-25(33)18(2)13-23(31)21(28)15-27(3,4)16-24(32)30-17-20(26(34)35-5)14-19-10-8-9-11-22(19)30/h8-11,18,20-21,23,31H,6-7,12-17,28H2,1-5H3,(H,29,33)/t18-,20+,21+,23+/m1/s1
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n/an/a 0.800n/an/an/an/a7.237



Novartis Pharmaceuticals



Assay Description
In vitro potencies of compounds against purified human recombinant renin were determined by its cleavage of substrate angiotensinogen. The angiotensi...


Chem Biol 7: 493-504 (2000)


Article DOI: 10.1016/S1074-5521(00)00134-4
BindingDB Entry DOI: 10.7270/Q2V40SGJ
More data for this
Ligand-Target Pair
3D
3D Structure (docked)