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Compile Data Set for Download or QSAR

Found 4428 hits of ic50 data for polymerid = 1861,50001318,50001946,50003274,50004618,50004619,50006083   
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))
BDBM50024156
PNG
(2-(1-{[1-(2-Hydroxy-1-isobutyl-5-methyl-4-{2-methy...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)C(C)C)C(=O)NCc1ccccn1
Show InChI InChI=1S/C50H75N9O8/c1-11-33(6)43(47(64)53-29-35-20-15-16-22-52-35)57-44(61)37(32(4)5)27-42(60)38(24-31(2)3)55-46(63)41(26-36-28-51-30-54-36)58(10)48(65)39(25-34-18-13-12-14-19-34)56-45(62)40-21-17-23-59(40)49(66)67-50(7,8)9/h12-16,18-20,22,28,30-33,37-43,60H,11,17,21,23-27,29H2,1-10H3,(H,51,54)(H,53,64)(H,55,63)(H,56,62)(H,57,61)
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n/an/a 0n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human plasma renin


J Med Chem 29: 2088-93 (1986)


Article DOI: 10.1021/jm00160a049
BindingDB Entry DOI: 10.7270/Q2251JRT
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50340417
PNG
(5-(3-(((3R,4S)-N-cyclopropyl-4-(4-(2-(2,6-dichloro...)
Show SMILES COCCCc1cc(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)cc(OCCCC(C)(C)C(O)=O)c1
Show InChI InChI=1S/C42H54Cl2N2O7/c1-28-21-37(43)39(38(44)22-28)53-20-19-52-33-12-8-31(9-13-33)35-14-16-45-26-36(35)40(47)46(32-10-11-32)27-30-23-29(7-5-17-50-4)24-34(25-30)51-18-6-15-42(2,3)41(48)49/h8-9,12-13,21-25,32,35-36,45H,5-7,10-11,14-20,26-27H2,1-4H3,(H,48,49)/t35-,36+/m1/s1
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n/an/a 0.0100n/an/an/an/a7.4n/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin in PBS buffer using tetradecapeptide at pH 7.4


Bioorg Med Chem Lett 21: 2430-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.067
BindingDB Entry DOI: 10.7270/Q2G16157
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50340421
PNG
((3R,4S)-N-cyclopropyl-4-(4-(2-(2,6-dichloro-4-meth...)
Show SMILES COCCCc1cc(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)cc(OC[C@H]2C[C@@H]2C(=O)NS(C)(=O)=O)c1
Show InChI InChI=1S/C41H51Cl2N3O8S/c1-26-17-37(42)39(38(43)18-26)53-16-15-52-32-10-6-29(7-11-32)34-12-13-44-23-36(34)41(48)46(31-8-9-31)24-28-19-27(5-4-14-51-2)20-33(21-28)54-25-30-22-35(30)40(47)45-55(3,49)50/h6-7,10-11,17-21,30-31,34-36,44H,4-5,8-9,12-16,22-25H2,1-3H3,(H,45,47)/t30-,34-,35+,36+/m1/s1
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n/an/a 0.0100n/an/an/an/a7.4n/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin in PBS buffer using tetradecapeptide at pH 7.4


Bioorg Med Chem Lett 21: 2430-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.067
BindingDB Entry DOI: 10.7270/Q2G16157
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50340419
PNG
(1-(2-(3-(((3R,4S)-N-cyclopropyl-4-(4-(2-(2,6-dichl...)
Show SMILES COCCCc1cc(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)cc(OCCC2(CCCC2)C(O)=O)c1
Show InChI InChI=1S/C43H54Cl2N2O7/c1-29-22-38(44)40(39(45)23-29)54-21-20-53-34-11-7-32(8-12-34)36-13-17-46-27-37(36)41(48)47(33-9-10-33)28-31-24-30(6-5-18-51-2)25-35(26-31)52-19-16-43(42(49)50)14-3-4-15-43/h7-8,11-12,22-26,33,36-37,46H,3-6,9-10,13-21,27-28H2,1-2H3,(H,49,50)/t36-,37+/m1/s1
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n/an/a 0.0100n/an/an/an/a7.4n/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin in PBS buffer using tetradecapeptide at pH 7.4


Bioorg Med Chem Lett 21: 2430-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.067
BindingDB Entry DOI: 10.7270/Q2G16157
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50340407
PNG
((3R,4S)-N-cyclopropyl-4-(4-(2-(2,6-dichloro-4-meth...)
Show SMILES COCCCc1cc(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)cc(OCCOC)c1
Show InChI InChI=1S/C38H48Cl2N2O6/c1-26-19-35(39)37(36(40)20-26)48-18-17-46-31-10-6-29(7-11-31)33-12-13-41-24-34(33)38(43)42(30-8-9-30)25-28-21-27(5-4-14-44-2)22-32(23-28)47-16-15-45-3/h6-7,10-11,19-23,30,33-34,41H,4-5,8-9,12-18,24-25H2,1-3H3/t33-,34+/m1/s1
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n/an/a 0.0200n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of renin in human plasma using Q-FRET substrate pretreated for 10 mins before substrate addition measured after 1 hr


Bioorg Med Chem Lett 21: 3970-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.013
BindingDB Entry DOI: 10.7270/Q2PN9608
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50346987
PNG
(CHEMBL1796073)
Show SMILES Cn1ccc(cc1=O)[C@H]1CCNC[C@@H]1C(=O)N(Cc1cn(Cc2ccccc2)c2cccc(F)c12)C1CC1
Show InChI InChI=1S/C31H33FN4O2/c1-34-15-13-22(16-29(34)37)25-12-14-33-17-26(25)31(38)36(24-10-11-24)20-23-19-35(18-21-6-3-2-4-7-21)28-9-5-8-27(32)30(23)28/h2-9,13,15-16,19,24-26,33H,10-12,14,17-18,20H2,1H3/t25-,26+/m1/s1
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n/an/a 0.0200n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin using Q-FRET substrate after 3 hrs by fluorescence assay


Bioorg Med Chem Lett 21: 3970-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.013
BindingDB Entry DOI: 10.7270/Q2PN9608
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50340416
PNG
(4-(3-(((3R,4S)-N-cyclopropyl-4-(4-(2-(2,6-dichloro...)
Show SMILES COCCCc1cc(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)cc(OCCC(C)(C)C(O)=O)c1
Show InChI InChI=1S/C41H52Cl2N2O7/c1-27-20-36(42)38(37(43)21-27)52-19-18-51-32-11-7-30(8-12-32)34-13-15-44-25-35(34)39(46)45(31-9-10-31)26-29-22-28(6-5-16-49-4)23-33(24-29)50-17-14-41(2,3)40(47)48/h7-8,11-12,20-24,31,34-35,44H,5-6,9-10,13-19,25-26H2,1-4H3,(H,47,48)/t34-,35+/m1/s1
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n/an/a 0.0200n/an/an/an/a7.4n/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin in PBS buffer using tetradecapeptide at pH 7.4


Bioorg Med Chem Lett 21: 2430-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.067
BindingDB Entry DOI: 10.7270/Q2G16157
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50340418
PNG
(4-(3-(((3R,4S)-N-cyclopropyl-4-(4-(2-(2,6-dichloro...)
Show SMILES CCC(CC)(CCOc1cc(CCCOC)cc(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)c1)C(O)=O
Show InChI InChI=1S/C43H56Cl2N2O7/c1-5-43(6-2,42(49)50)16-19-52-35-25-30(8-7-18-51-4)24-31(26-35)28-47(33-11-12-33)41(48)37-27-46-17-15-36(37)32-9-13-34(14-10-32)53-20-21-54-40-38(44)22-29(3)23-39(40)45/h9-10,13-14,22-26,33,36-37,46H,5-8,11-12,15-21,27-28H2,1-4H3,(H,49,50)/t36-,37+/m1/s1
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n/an/a 0.0200n/an/an/an/a7.4n/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin in PBS buffer using tetradecapeptide at pH 7.4


Bioorg Med Chem Lett 21: 2430-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.067
BindingDB Entry DOI: 10.7270/Q2G16157
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50340407
PNG
((3R,4S)-N-cyclopropyl-4-(4-(2-(2,6-dichloro-4-meth...)
Show SMILES COCCCc1cc(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)cc(OCCOC)c1
Show InChI InChI=1S/C38H48Cl2N2O6/c1-26-19-35(39)37(36(40)20-26)48-18-17-46-31-10-6-29(7-11-31)33-12-13-41-24-34(33)38(43)42(30-8-9-30)25-28-21-27(5-4-14-44-2)22-32(23-28)47-16-15-45-3/h6-7,10-11,19-23,30,33-34,41H,4-5,8-9,12-18,24-25H2,1-3H3/t33-,34+/m1/s1
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n/an/a 0.0210n/an/an/an/a7.4n/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin in PBS buffer using tetradecapeptide at pH 7.4


Bioorg Med Chem Lett 21: 2430-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.067
BindingDB Entry DOI: 10.7270/Q2G16157
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50340410
PNG
((3R,4S)-N-cyclopropyl-4-(4-(2-(2,6-dichloro-4-meth...)
Show SMILES CCNC(=O)NCCCOc1cc(CCCOC)cc(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)c1
Show InChI InChI=1S/C41H54Cl2N4O6/c1-4-45-41(49)46-15-6-18-51-34-24-29(7-5-17-50-3)23-30(25-34)27-47(32-10-11-32)40(48)36-26-44-16-14-35(36)31-8-12-33(13-9-31)52-19-20-53-39-37(42)21-28(2)22-38(39)43/h8-9,12-13,21-25,32,35-36,44H,4-7,10-11,14-20,26-27H2,1-3H3,(H2,45,46,49)/t35-,36+/m1/s1
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n/an/a 0.0220n/an/an/an/a7.4n/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin in PBS buffer using tetradecapeptide at pH 7.4


Bioorg Med Chem Lett 21: 2430-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.067
BindingDB Entry DOI: 10.7270/Q2G16157
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50077669
PNG
((S)-2-Benzyl-N-[(S)-1-((1S,2R,3S)-1-cyclohexylmeth...)
Show SMILES CC(C)(C)S(=O)(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)C1CC1
Show InChI InChI=1S/C33H50N4O6S/c1-33(2,3)44(42,43)20-25(16-22-10-6-4-7-11-22)31(40)37-28(18-26-19-34-21-35-26)32(41)36-27(17-23-12-8-5-9-13-23)30(39)29(38)24-14-15-24/h4,6-7,10-11,19,21,23-25,27-30,38-39H,5,8-9,12-18,20H2,1-3H3,(H,34,35)(H,36,41)(H,37,40)/t25-,27+,28+,29+,30-/m1/s1
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n/an/a 0.0250n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against purified recombinant human renin


Bioorg Med Chem Lett 9: 1397-402 (1999)


Article DOI: 10.1016/s0960-894x(99)00195-x
BindingDB Entry DOI: 10.7270/Q24F1PWN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Renin


(Homo sapiens (Human))
BDBM50340413
PNG
((1S,2S)-2-((3-(((3R,4S)-N-cyclopropyl-4-(4-(2-(2,6...)
Show SMILES COCCCc1cc(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)cc(OC[C@H]2C[C@@H]2C(O)=O)c1
Show InChI InChI=1S/C40H48Cl2N2O7/c1-25-16-36(41)38(37(42)17-25)50-15-14-49-31-9-5-28(6-10-31)33-11-12-43-22-35(33)39(45)44(30-7-8-30)23-27-18-26(4-3-13-48-2)19-32(20-27)51-24-29-21-34(29)40(46)47/h5-6,9-10,16-20,29-30,33-35,43H,3-4,7-8,11-15,21-24H2,1-2H3,(H,46,47)/t29-,33-,34+,35+/m1/s1
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n/an/a 0.0270n/an/an/an/a7.4n/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin in PBS buffer using tetradecapeptide at pH 7.4


Bioorg Med Chem Lett 21: 2430-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.067
BindingDB Entry DOI: 10.7270/Q2G16157
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50340406
PNG
((3R,4S)-N-(3-((1-(cyanomethyl)cyclopropyl)methoxy)...)
Show SMILES COCCCc1cc(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)cc(OCC2(CC#N)CC2)c1
Show InChI InChI=1S/C41H49Cl2N3O5/c1-28-20-37(42)39(38(43)21-28)50-19-18-49-33-9-5-31(6-10-33)35-11-16-45-25-36(35)40(47)46(32-7-8-32)26-30-22-29(4-3-17-48-2)23-34(24-30)51-27-41(12-13-41)14-15-44/h5-6,9-10,20-24,32,35-36,45H,3-4,7-8,11-14,16-19,25-27H2,1-2H3/t35-,36+/m1/s1
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n/an/a 0.0280n/an/an/an/a7.4n/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin in PBS buffer using tetradecapeptide at pH 7.4


Bioorg Med Chem Lett 21: 2430-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.067
BindingDB Entry DOI: 10.7270/Q2G16157
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50340409
PNG
((3R,4S)-N-cyclopropyl-4-(4-(2-(2,6-dichloro-4-meth...)
Show SMILES COCCCc1cc(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)cc(OCCCNS(C)(=O)=O)c1
Show InChI InChI=1S/C39H51Cl2N3O7S/c1-27-20-36(40)38(37(41)21-27)51-19-18-50-32-11-7-30(8-12-32)34-13-15-42-25-35(34)39(45)44(31-9-10-31)26-29-22-28(6-4-16-48-2)23-33(24-29)49-17-5-14-43-52(3,46)47/h7-8,11-12,20-24,31,34-35,42-43H,4-6,9-10,13-19,25-26H2,1-3H3/t34-,35+/m1/s1
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin in PBS buffer using tetradecapeptide at pH 7.4


Bioorg Med Chem Lett 21: 2430-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.067
BindingDB Entry DOI: 10.7270/Q2G16157
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50355509
PNG
(CHEMBL1910311)
Show SMILES Cc1noc(Cn2cc(CN(C3CC3)C(=O)[C@H]3CNCC[C@]3(O)c3ccc(F)c(F)c3)c3c(F)cccc23)n1
Show InChI InChI=1S/C28H28F3N5O3/c1-16-33-25(39-34-16)15-35-13-17(26-22(30)3-2-4-24(26)35)14-36(19-6-7-19)27(37)20-12-32-10-9-28(20,38)18-5-8-21(29)23(31)11-18/h2-5,8,11,13,19-20,32,38H,6-7,9-10,12,14-15H2,1H3/t20-,28+/m1/s1
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin using DNP-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-D,L-Amp as Q-FRET substrate after 3 hrs by fluorescence assay


Bioorg Med Chem Lett 21: 3976-81 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.014
BindingDB Entry DOI: 10.7270/Q21N81HN
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50340422
PNG
((3R,4S)-N-(3-((1-((2H-tetrazol-5-yl)methyl)cyclopr...)
Show SMILES COCCCc1cc(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)cc(OCC2(Cc3nnn[nH]3)CC2)c1
Show InChI InChI=1S/C41H50Cl2N6O5/c1-27-18-36(42)39(37(43)19-27)53-17-16-52-32-9-5-30(6-10-32)34-11-14-44-24-35(34)40(50)49(31-7-8-31)25-29-20-28(4-3-15-51-2)21-33(22-29)54-26-41(12-13-41)23-38-45-47-48-46-38/h5-6,9-10,18-22,31,34-35,44H,3-4,7-8,11-17,23-26H2,1-2H3,(H,45,46,47,48)/t34-,35+/m1/s1
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin in PBS buffer using tetradecapeptide at pH 7.4


Bioorg Med Chem Lett 21: 2430-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.067
BindingDB Entry DOI: 10.7270/Q2G16157
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50403370
PNG
(CHEMBL2052021 | CP-71362)
Show SMILES CC(C)C[C@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C51H76N8O9/c1-33(2)25-37(45(61)55-39(23-15-16-24-52)46(62)58-43(49(65)66)28-36-21-13-8-14-22-36)29-44(60)40(26-34-17-9-6-10-18-34)56-48(64)42(30-38-31-53-32-54-38)57-47(63)41(27-35-19-11-7-12-20-35)59-50(67)68-51(3,4)5/h7-8,11-14,19-22,31-34,37,39-44,60H,6,9-10,15-18,23-30,52H2,1-5H3,(H,53,54)(H,55,61)(H,56,64)(H,57,63)(H,58,62)(H,59,67)(H,65,66)/t37-,39+,40+,41+,42+,43+,44+/m1/s1
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TBA

Curated by ChEMBL


Assay Description
Compound was tested for its inhibitory activity against dog plasma renin


Bioorg Med Chem Lett 4: 589-592 (1994)


Article DOI: 10.1016/S0960-894X(01)80160-8
BindingDB Entry DOI: 10.7270/Q2KD1XVS
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50330345
PNG
(CHEMBL1276275 | N-(2-(7-(((3R,4R)-4-(4-(3-(2-metho...)
Show SMILES COc1ccccc1COCCCOc1ccc(cc1)[C@H]1CCNC[C@@H]1OCc1ccc2CCCN(CCNC(C)=O)c2c1
Show InChI InChI=1S/C36H47N3O5/c1-27(40)38-18-20-39-19-5-8-30-11-10-28(23-34(30)39)25-44-36-24-37-17-16-33(36)29-12-14-32(15-13-29)43-22-6-21-42-26-31-7-3-4-9-35(31)41-2/h3-4,7,9-15,23,33,36-37H,5-6,8,16-22,24-26H2,1-2H3,(H,38,40)/t33-,36+/m1/s1
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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
Renin


(Homo sapiens (Human))
BDBM50330345
PNG
(CHEMBL1276275 | N-(2-(7-(((3R,4R)-4-(4-(3-(2-metho...)
Show SMILES COc1ccccc1COCCCOc1ccc(cc1)[C@H]1CCNC[C@@H]1OCc1ccc2CCCN(CCNC(C)=O)c2c1
Show InChI InChI=1S/C36H47N3O5/c1-27(40)38-18-20-39-19-5-8-30-11-10-28(23-34(30)39)25-44-36-24-37-17-16-33(36)29-12-14-32(15-13-29)43-22-6-21-42-26-31-7-3-4-9-35(31)41-2/h3-4,7,9-15,23,33,36-37H,5-6,8,16-22,24-26H2,1-2H3,(H,38,40)/t33-,36+/m1/s1
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Actelion Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant rennin in buffer assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay


J Med Chem 52: 3689-702 (2009)


Article DOI: 10.1021/jm900022f
BindingDB Entry DOI: 10.7270/Q2PC3391
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50195783
PNG
(CHEMBL3907708)
Show SMILES COC(=O)[C@H]1CNC[C@H](C1)N(CC(C)C)C(=O)c1cnc(nc1NCc1ccco1)C(C)(C)C
Show InChI InChI=1S/C25H37N5O4/c1-16(2)15-30(18-10-17(11-26-12-18)23(32)33-6)22(31)20-14-28-24(25(3,4)5)29-21(20)27-13-19-8-7-9-34-19/h7-9,14,16-18,26H,10-13,15H2,1-6H3,(H,27,28,29)/t17-,18+/m1/s1
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Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of recombinant human preprorenin expressed in human 293F cells using angiotensinogen as substrate preincubated for 10 mins followed by sub...


ACS Med Chem Lett 7: 933-938 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00251
BindingDB Entry DOI: 10.7270/Q2SF2Z3X
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50355517
PNG
(CHEMBL1910319)
Show SMILES O[C@@]1(CCNC[C@@H]1C(=O)N(Cc1cn(Cc2cccc(F)c2)c2cccc(F)c12)C1CC1)c1ccc(F)c(F)c1
Show InChI InChI=1S/C31H29F4N3O2/c32-22-4-1-3-19(13-22)16-37-17-20(29-26(34)5-2-6-28(29)37)18-38(23-8-9-23)30(39)24-15-36-12-11-31(24,40)21-7-10-25(33)27(35)14-21/h1-7,10,13-14,17,23-24,36,40H,8-9,11-12,15-16,18H2/t24-,31+/m1/s1
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin using DNP-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-D,L-Amp as Q-FRET substrate after 3 hrs by fluorescence assay


Bioorg Med Chem Lett 21: 3976-81 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.014
BindingDB Entry DOI: 10.7270/Q21N81HN
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50355522
PNG
(CHEMBL1910546)
Show SMILES Cc1cc(Cn2cc(CN(C3CC3)C(=O)[C@H]3CNCC[C@]3(O)c3ccc(F)c(F)c3)c3c(F)cccc23)ccn1
Show InChI InChI=1S/C31H31F3N4O2/c1-19-13-20(9-11-36-19)16-37-17-21(29-26(33)3-2-4-28(29)37)18-38(23-6-7-23)30(39)24-15-35-12-10-31(24,40)22-5-8-25(32)27(34)14-22/h2-5,8-9,11,13-14,17,23-24,35,40H,6-7,10,12,15-16,18H2,1H3/t24-,31+/m1/s1
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin using DNP-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-D,L-Amp as Q-FRET substrate after 3 hrs by fluorescence assay


Bioorg Med Chem Lett 21: 3976-81 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.014
BindingDB Entry DOI: 10.7270/Q21N81HN
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50355536
PNG
(CHEMBL1910302)
Show SMILES COCCCc1ccc(F)c2c(CN(C3CC3)C(=O)[C@H]3CNCC[C@]3(O)c3ccc(F)c(F)c3)cn(CCCOC)c12
Show InChI InChI=1S/C32H40F3N3O4/c1-41-15-3-5-21-6-10-27(34)29-22(19-37(30(21)29)14-4-16-42-2)20-38(24-8-9-24)31(39)25-18-36-13-12-32(25,40)23-7-11-26(33)28(35)17-23/h6-7,10-11,17,19,24-25,36,40H,3-5,8-9,12-16,18,20H2,1-2H3/t25-,32+/m1/s1
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin using DNP-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-D,L-Amp as Q-FRET substrate after 3 hrs by fluorescence assay


Bioorg Med Chem Lett 21: 3976-81 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.014
BindingDB Entry DOI: 10.7270/Q21N81HN
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50328867
PNG
(CHEMBL1269698 | rac-5-chloro-4-((N-cyclopropyl-4-(...)
Show SMILES COCCCc1cc(CN(C2CC2)C(=O)C2CNCCC2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)c(Cl)c[n+]1[O-]
Show InChI InChI=1S/C34H40Cl3N3O5/c1-22-16-30(35)33(31(36)17-22)45-15-14-44-27-9-5-23(6-10-27)28-11-12-38-19-29(28)34(41)39(25-7-8-25)20-24-18-26(4-3-13-43-2)40(42)21-32(24)37/h5-6,9-10,16-18,21,25,28-29,38H,3-4,7-8,11-15,19-20H2,1-2H3
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Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibition of renin in buffer


Bioorg Med Chem Lett 20: 6286-90 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.086
BindingDB Entry DOI: 10.7270/Q2WD40T3
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50340414
PNG
(2-(1-((3-(((3R,4S)-N-cyclopropyl-4-(4-(2-(2,6-dich...)
Show SMILES COCCCc1cc(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)cc(OCC2(CC(O)=O)CC2)c1
Show InChI InChI=1S/C41H50Cl2N2O7/c1-27-18-36(42)39(37(43)19-27)51-17-16-50-32-9-5-30(6-10-32)34-11-14-44-24-35(34)40(48)45(31-7-8-31)25-29-20-28(4-3-15-49-2)21-33(22-29)52-26-41(12-13-41)23-38(46)47/h5-6,9-10,18-22,31,34-35,44H,3-4,7-8,11-17,23-26H2,1-2H3,(H,46,47)/t34-,35+/m1/s1
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin in PBS buffer using tetradecapeptide at pH 7.4


Bioorg Med Chem Lett 21: 2430-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.067
BindingDB Entry DOI: 10.7270/Q2G16157
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50327295
PNG
(CHEMBL1256492 | N-(2-(4'-(1-amino-3-(4-(2-(2,6-dic...)
Show SMILES CC(=O)NCCc1ccccc1-c1ccc(C(CN)Cc2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)c(C)c1
Show InChI InChI=1S/C35H38Cl2N2O3/c1-23-18-33(36)35(34(37)19-23)42-17-16-41-30-11-8-26(9-12-30)21-29(22-38)31-13-10-28(20-24(31)2)32-7-5-4-6-27(32)14-15-39-25(3)40/h4-13,18-20,29H,14-17,21-22,38H2,1-3H3,(H,39,40)
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Merck Frosst Center for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin in phosphate buffer


Bioorg Med Chem Lett 20: 5822-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.127
BindingDB Entry DOI: 10.7270/Q2ZP46BP
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50340408
PNG
((3R,4S)-N-cyclopropyl-4-(4-(2-(2,6-dichloro-4-meth...)
Show SMILES COCCCc1cc(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)cc(OCCN(C)C)c1
Show InChI InChI=1S/C39H51Cl2N3O5/c1-27-20-36(40)38(37(41)21-27)49-19-18-48-32-11-7-30(8-12-32)34-13-14-42-25-35(34)39(45)44(31-9-10-31)26-29-22-28(6-5-16-46-4)23-33(24-29)47-17-15-43(2)3/h7-8,11-12,20-24,31,34-35,42H,5-6,9-10,13-19,25-26H2,1-4H3/t34-,35+/m1/s1
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin in PBS buffer using tetradecapeptide at pH 7.4


Bioorg Med Chem Lett 21: 2430-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.067
BindingDB Entry DOI: 10.7270/Q2G16157
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50355513
PNG
(CHEMBL1910315)
Show SMILES O[C@@]1(CCNC[C@@H]1C(=O)N(Cc1cn(Cc2ccccc2)c2cccc(F)c12)C1CC1)c1ccc(F)c(F)c1
Show InChI InChI=1S/C31H30F3N3O2/c32-25-12-9-22(15-27(25)34)31(39)13-14-35-16-24(31)30(38)37(23-10-11-23)19-21-18-36(17-20-5-2-1-3-6-20)28-8-4-7-26(33)29(21)28/h1-9,12,15,18,23-24,35,39H,10-11,13-14,16-17,19H2/t24-,31+/m1/s1
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin using DNP-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-D,L-Amp as Q-FRET substrate after 3 hrs by fluorescence assay


Bioorg Med Chem Lett 21: 3976-81 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.014
BindingDB Entry DOI: 10.7270/Q21N81HN
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50359194
PNG
(CHEMBL1923131)
Show SMILES COCCCc1cc(CCCN2CCS(=O)(=O)CC2)c(Cl)c(CN(C2CC2)C(=O)[C@H]2CNCC[C@@]22OCc3cc(F)c(F)cc23)c1
Show InChI InChI=1S/C34H44ClF2N3O5S/c1-44-13-3-4-23-16-24(5-2-10-39-11-14-46(42,43)15-12-39)32(35)25(17-23)21-40(27-6-7-27)33(41)29-20-38-9-8-34(29)28-19-31(37)30(36)18-26(28)22-45-34/h16-19,27,29,38H,2-15,20-22H2,1H3/t29-,34+/m1/s1
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of recombinant human renin using 9 DNP-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-D,L-Amp as substrate after 3 hrs by Q-FRET assay in presence of...


Bioorg Med Chem Lett 21: 7399-404 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.013
BindingDB Entry DOI: 10.7270/Q2PC32SW
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50365572
PNG
(CHEMBL1957797)
Show SMILES COC[C@H](C)COCc1ccc(cc1)[C@@]1(O)CCNC[C@@H]1c1ccc(cc1C)-c1ccccc1CCNC(C)=O
Show InChI InChI=1S/C34H44N2O4/c1-24(21-39-4)22-40-23-27-9-12-30(13-10-27)34(38)16-18-35-20-33(34)31-14-11-29(19-25(31)2)32-8-6-5-7-28(32)15-17-36-26(3)37/h5-14,19,24,33,35,38H,15-18,20-23H2,1-4H3,(H,36,37)/t24-,33+,34-/m0/s1
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Merck Frosst Center for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin using DNP-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-D,L-Amp as substrate after 3 hrs by fluorimetry


Bioorg Med Chem Lett 22: 1953-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.044
BindingDB Entry DOI: 10.7270/Q22F7NXB
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50346989
PNG
(CHEMBL1796075)
Show SMILES Cn1ccc(cc1=O)[C@H]1CCNC[C@@H]1C(=O)N(Cc1cn(Cc2ccc(F)cc2)c2cccc(F)c12)C1CC1
Show InChI InChI=1S/C31H32F2N4O2/c1-35-14-12-21(15-29(35)38)25-11-13-34-16-26(25)31(39)37(24-9-10-24)19-22-18-36(17-20-5-7-23(32)8-6-20)28-4-2-3-27(33)30(22)28/h2-8,12,14-15,18,24-26,34H,9-11,13,16-17,19H2,1H3/t25-,26+/m1/s1
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin using Q-FRET substrate after 3 hrs by fluorescence assay


Bioorg Med Chem Lett 21: 3970-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.013
BindingDB Entry DOI: 10.7270/Q2PN9608
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50328908
PNG
(CHEMBL1269746 | methyl 4-chloro-3-(((3R,4S)-N-cycl...)
Show SMILES COC(=O)NCc1ccc(Cl)c(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)nc2)c1
Show InChI InChI=1S/C33H37Cl3N4O5/c1-20-13-28(35)31(29(36)14-20)45-12-11-44-30-8-4-22(17-38-30)25-9-10-37-18-26(25)32(41)40(24-5-6-24)19-23-15-21(3-7-27(23)34)16-39-33(42)43-2/h3-4,7-8,13-15,17,24-26,37H,5-6,9-12,16,18-19H2,1-2H3,(H,39,42)/t25-,26+/m1/s1
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Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibition of renin in buffer


Bioorg Med Chem Lett 20: 6291-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.087
BindingDB Entry DOI: 10.7270/Q2H70G2C
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Renin


(Homo sapiens (Human))
BDBM50328916
PNG
((3R,4S)-4-(6-((3-(2-chloro-3,6-difluorophenyl)isox...)
Show SMILES COCCc1ccc(Cl)c(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCc3cc(no3)-c3c(F)ccc(F)c3Cl)nc2)c1
Show InChI InChI=1S/C34H34Cl2F2N4O4/c1-44-13-11-20-2-6-27(35)22(14-20)18-42(23-4-5-23)34(43)26-17-39-12-10-25(26)21-3-9-31(40-16-21)45-19-24-15-30(41-46-24)32-28(37)7-8-29(38)33(32)36/h2-3,6-9,14-16,23,25-26,39H,4-5,10-13,17-19H2,1H3/t25-,26+/m1/s1
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Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibition of renin in buffer


Bioorg Med Chem Lett 20: 6291-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.087
BindingDB Entry DOI: 10.7270/Q2H70G2C
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50328846
PNG
((3R,4S)-N-(2-chloro-5-(2-(2,2-difluoroethylamino)e...)
Show SMILES Cc1cc(Cl)c(OCCOc2ccc(cc2)[C@H]2CCNC[C@@H]2C(=O)N(Cc2cc(CCNCC(F)F)ccc2Cl)C2CC2)c(Cl)c1
Show InChI InChI=1S/C35H40Cl3F2N3O3/c1-22-16-31(37)34(32(38)17-22)46-15-14-45-27-7-3-24(4-8-27)28-11-13-41-19-29(28)35(44)43(26-5-6-26)21-25-18-23(2-9-30(25)36)10-12-42-20-33(39)40/h2-4,7-9,16-18,26,28-29,33,41-42H,5-6,10-15,19-21H2,1H3/t28-,29+/m1/s1
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Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibition of renin in buffer


Bioorg Med Chem Lett 20: 6286-90 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.086
BindingDB Entry DOI: 10.7270/Q2WD40T3
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Renin


(Homo sapiens (Human))
BDBM50380979
PNG
(CHEMBL2017100)
Show SMILES O[C@@]1(CCNC[C@@H]1c1onc(c1Br)-c1cccc2ccccc12)c1ccc(F)c(F)c1
Show InChI InChI=1S/C24H19BrF2N2O2/c25-21-22(17-7-3-5-14-4-1-2-6-16(14)17)29-31-23(21)18-13-28-11-10-24(18,30)15-8-9-19(26)20(27)12-15/h1-9,12,18,28,30H,10-11,13H2/t18-,24+/m1/s1
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin using DNP-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-D,L-Amp as substrate after 3 hrs by fluorescence analysis


Bioorg Med Chem Lett 22: 2670-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.014
BindingDB Entry DOI: 10.7270/Q2MW2J5S
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50355506
PNG
(CHEMBL1910308)
Show SMILES O[C@@]1(CCNC[C@@H]1C(=O)N(Cc1cn(Cc2ncco2)c2cccc(F)c12)C1CC1)c1ccc(F)c(F)c1
Show InChI InChI=1S/C28H27F3N4O3/c29-21-7-4-18(12-23(21)31)28(37)8-9-32-13-20(28)27(36)35(19-5-6-19)15-17-14-34(16-25-33-10-11-38-25)24-3-1-2-22(30)26(17)24/h1-4,7,10-12,14,19-20,32,37H,5-6,8-9,13,15-16H2/t20-,28+/m1/s1
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin using DNP-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-D,L-Amp as Q-FRET substrate after 3 hrs by fluorescence assay


Bioorg Med Chem Lett 21: 3976-81 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.014
BindingDB Entry DOI: 10.7270/Q21N81HN
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50330350
PNG
((R)-3-((3S,4R,5R)-4-(4-(3-(2-methoxybenzyloxy)prop...)
Show SMILES COc1ccccc1COCCCOc1ccc(cc1)[C@H]1[C@@H](CNC[C@@H]1OCc1cc(OC)c2ccccc2c1)OC[C@H](O)CO
Show InChI InChI=1S/C37H45NO8/c1-41-33-11-6-4-9-29(33)24-43-16-7-17-44-31-14-12-27(13-15-31)37-35(20-38-21-36(37)46-25-30(40)22-39)45-23-26-18-28-8-3-5-10-32(28)34(19-26)42-2/h3-6,8-15,18-19,30,35-40H,7,16-17,20-25H2,1-2H3/t30-,35+,36-,37-/m1/s1
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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
Renin


(Homo sapiens (Human))
BDBM50346988
PNG
(CHEMBL1796074)
Show SMILES Cn1ccc(cc1=O)[C@H]1CCNC[C@@H]1C(=O)N(Cc1cn(Cc2cccc(F)c2)c2cccc(F)c12)C1CC1
Show InChI InChI=1S/C31H32F2N4O2/c1-35-13-11-21(15-29(35)38)25-10-12-34-16-26(25)31(39)37(24-8-9-24)19-22-18-36(17-20-4-2-5-23(32)14-20)28-7-3-6-27(33)30(22)28/h2-7,11,13-15,18,24-26,34H,8-10,12,16-17,19H2,1H3/t25-,26+/m1/s1
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin using Q-FRET substrate after 3 hrs by fluorescence assay


Bioorg Med Chem Lett 21: 3970-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.013
BindingDB Entry DOI: 10.7270/Q2PN9608
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50077678
PNG
((3R,4R)-3-(1,4-Dimethoxy-naphthalen-2-ylmethoxy)-4...)
Show SMILES COc1ccccc1COCCCOc1ccc(cc1)[C@H]1CCNC[C@@H]1OCc1cc(OC)c2ccccc2c1OC
Show InChI InChI=1S/C35H41NO6/c1-37-32-12-7-4-9-26(32)23-40-19-8-20-41-28-15-13-25(14-16-28)29-17-18-36-22-34(29)42-24-27-21-33(38-2)30-10-5-6-11-31(30)35(27)39-3/h4-7,9-16,21,29,34,36H,8,17-20,22-24H2,1-3H3/t29-,34+/m1/s1
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F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against purified recombinant human renin


Bioorg Med Chem Lett 9: 1397-402 (1999)


Article DOI: 10.1016/s0960-894x(99)00195-x
BindingDB Entry DOI: 10.7270/Q24F1PWN
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50340415
PNG
(3-(3-(((3R,4S)-N-cyclopropyl-4-(4-(2-(2,6-dichloro...)
Show SMILES COCCCc1cc(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)cc(OCC(C)(C)C(O)=O)c1
Show InChI InChI=1S/C40H50Cl2N2O7/c1-26-18-35(41)37(36(42)19-26)50-17-16-49-31-11-7-29(8-12-31)33-13-14-43-23-34(33)38(45)44(30-9-10-30)24-28-20-27(6-5-15-48-4)21-32(22-28)51-25-40(2,3)39(46)47/h7-8,11-12,18-22,30,33-34,43H,5-6,9-10,13-17,23-25H2,1-4H3,(H,46,47)/t33-,34+/m1/s1
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin in PBS buffer using tetradecapeptide at pH 7.4


Bioorg Med Chem Lett 21: 2430-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.067
BindingDB Entry DOI: 10.7270/Q2G16157
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50340420
PNG
((S)-4-(3-(((3R,4S)-N-cyclopropyl-4-(4-(2-(2,6-dich...)
Show SMILES COCCCc1cc(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)cc(OCC[C@](C)(OC)C(O)=O)c1
Show InChI InChI=1S/C41H52Cl2N2O8/c1-27-20-36(42)38(37(43)21-27)53-19-18-52-32-11-7-30(8-12-32)34-13-15-44-25-35(34)39(46)45(31-9-10-31)26-29-22-28(6-5-16-49-3)23-33(24-29)51-17-14-41(2,50-4)40(47)48/h7-8,11-12,20-24,31,34-35,44H,5-6,9-10,13-19,25-26H2,1-4H3,(H,47,48)/t34-,35+,41+/m1/s1
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin in PBS buffer using tetradecapeptide at pH 7.4


Bioorg Med Chem Lett 21: 2430-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.067
BindingDB Entry DOI: 10.7270/Q2G16157
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50340412
PNG
((1S,2S)-ethyl 2-((3-(((3R,4S)-N-cyclopropyl-4-(4-(...)
Show SMILES CCOC(=O)[C@H]1C[C@@H]1COc1cc(CCCOC)cc(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)c1
Show InChI InChI=1S/C42H52Cl2N2O7/c1-4-50-42(48)36-23-31(36)26-53-34-21-28(6-5-15-49-3)20-29(22-34)25-46(32-9-10-32)41(47)37-24-45-14-13-35(37)30-7-11-33(12-8-30)51-16-17-52-40-38(43)18-27(2)19-39(40)44/h7-8,11-12,18-22,31-32,35-37,45H,4-6,9-10,13-17,23-26H2,1-3H3/t31-,35-,36+,37+/m1/s1
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin in PBS buffer using tetradecapeptide at pH 7.4


Bioorg Med Chem Lett 21: 2430-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.067
BindingDB Entry DOI: 10.7270/Q2G16157
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM18012
PNG
(trans,trans-4-arylpiperidine-based compound, 1)
Show SMILES COC[C@@H](O)CO[C@@H]1CNC[C@H](OCc2cc(OC)c3ccccc3c2)[C@H]1c1ccc(OCCCOCc2ccccc2OC)cc1
Show InChI InChI=1S/C38H47NO8/c1-41-25-31(40)26-47-37-22-39-21-36(46-23-27-19-29-9-4-6-11-33(29)35(20-27)43-3)38(37)28-13-15-32(16-14-28)45-18-8-17-44-24-30-10-5-7-12-34(30)42-2/h4-7,9-16,19-20,31,36-40H,8,17-18,21-26H2,1-3H3/t31-,36+,37-,38-/m1/s1
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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
Renin


(Homo sapiens (Human))
BDBM18012
PNG
(trans,trans-4-arylpiperidine-based compound, 1)
Show SMILES COC[C@@H](O)CO[C@@H]1CNC[C@H](OCc2cc(OC)c3ccccc3c2)[C@H]1c1ccc(OCCCOCc2ccccc2OC)cc1
Show InChI InChI=1S/C38H47NO8/c1-41-25-31(40)26-47-37-22-39-21-36(46-23-27-19-29-9-4-6-11-33(29)35(20-27)43-3)38(37)28-13-15-32(16-14-28)45-18-8-17-44-24-30-10-5-7-12-34(30)42-2/h4-7,9-16,19-20,31,36-40H,8,17-18,21-26H2,1-3H3/t31-,36+,37-,38-/m1/s1
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n/an/a 0.0670n/an/an/an/a7.422



Pfizer



Assay Description
The renin assay utilized a tandem Green Flourescent Protein (tGFP) substrate that was hydrolyzed by human rennin. The tGFP substrate contained a nine...


Bioorg Med Chem Lett 17: 3575-80 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.052
BindingDB Entry DOI: 10.7270/Q2B56H0X
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50355534
PNG
(CHEMBL1910300)
Show SMILES COCCCn1cc(CN(C2CC2)C(=O)[C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)c2c(F)cccc12
Show InChI InChI=1S/C28H32F3N3O3/c1-37-13-3-12-33-16-18(26-23(30)4-2-5-25(26)33)17-34(20-7-8-20)27(35)21-15-32-11-10-28(21,36)19-6-9-22(29)24(31)14-19/h2,4-6,9,14,16,20-21,32,36H,3,7-8,10-13,15,17H2,1H3/t21-,28+/m1/s1
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin using DNP-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-D,L-Amp as Q-FRET substrate after 3 hrs by fluorescence assay


Bioorg Med Chem Lett 21: 3976-81 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.014
BindingDB Entry DOI: 10.7270/Q21N81HN
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50347018
PNG
(CHEMBL1796071)
Show SMILES COCCCn1cc(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)c2c(Br)cccc12
Show InChI InChI=1S/C28H35BrN4O3/c1-31-13-10-19(15-26(31)34)22-9-11-30-16-23(22)28(35)33(21-7-8-21)18-20-17-32(12-4-14-36-2)25-6-3-5-24(29)27(20)25/h3,5-6,10,13,15,17,21-23,30H,4,7-9,11-12,14,16,18H2,1-2H3/t22-,23+/m1/s1
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n/an/a 0.0700n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin using Q-FRET substrate after 3 hrs by fluorescence assay


Bioorg Med Chem Lett 21: 3970-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.013
BindingDB Entry DOI: 10.7270/Q2PN9608
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50328905
PNG
((3R,4S)-N-(2-chloro-5-(2-methoxyethyl)benzyl)-N-cy...)
Show SMILES COCCc1ccc(Cl)c(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)nc2)c1
Show InChI InChI=1S/C33H38Cl3N3O4/c1-21-15-29(35)32(30(36)16-21)43-14-13-42-31-8-4-23(18-38-31)26-9-11-37-19-27(26)33(40)39(25-5-6-25)20-24-17-22(10-12-41-2)3-7-28(24)34/h3-4,7-8,15-18,25-27,37H,5-6,9-14,19-20H2,1-2H3/t26-,27+/m1/s1
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n/an/a 0.0700n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibition of renin in buffer


Bioorg Med Chem Lett 20: 6291-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.087
BindingDB Entry DOI: 10.7270/Q2H70G2C
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Renin


(Homo sapiens (Human))
BDBM50359190
PNG
(CHEMBL1923127)
Show SMILES COCCCc1cc(CCCN2CCOCC2)c(Cl)c(CN(C2CC2)C(=O)[C@H]2CNCC[C@@]22OCc3cc(F)c(F)cc23)c1
Show InChI InChI=1S/C34H44ClF2N3O4/c1-42-13-3-4-23-16-24(5-2-10-39-11-14-43-15-12-39)32(35)25(17-23)21-40(27-6-7-27)33(41)29-20-38-9-8-34(29)28-19-31(37)30(36)18-26(28)22-44-34/h16-19,27,29,38H,2-15,20-22H2,1H3/t29-,34+/m1/s1
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n/an/a 0.0700n/an/an/an/a7.4n/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of recombinant human renin using 9 DNP-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-D,L-Amp as substrate after 3 hrs by Q-FRET assay in presence of...


Bioorg Med Chem Lett 21: 7399-404 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.013
BindingDB Entry DOI: 10.7270/Q2PC32SW
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50359192
PNG
(CHEMBL1923129)
Show SMILES COCCCc1cc(CCCCNS(C)(=O)=O)c(Cl)c(CN(C2CC2)C(=O)[C@H]2CNCC[C@@]22OCc3cc(F)c(F)cc23)c1
Show InChI InChI=1S/C32H42ClF2N3O5S/c1-42-13-5-6-21-14-22(7-3-4-11-37-44(2,40)41)30(33)23(15-21)19-38(25-8-9-25)31(39)27-18-36-12-10-32(27)26-17-29(35)28(34)16-24(26)20-43-32/h14-17,25,27,36-37H,3-13,18-20H2,1-2H3/t27-,32+/m1/s1
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n/an/a 0.0800n/an/an/an/a7.4n/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of recombinant human renin using 9 DNP-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-D,L-Amp as substrate after 3 hrs by Q-FRET assay in presence of...


Bioorg Med Chem Lett 21: 7399-404 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.013
BindingDB Entry DOI: 10.7270/Q2PC32SW
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50355520
PNG
(CHEMBL1910322)
Show SMILES O[C@@]1(CCNC[C@@H]1C(=O)N(Cc1cn(Cc2ccncc2)c2cccc(F)c12)C1CC1)c1ccc(F)c(F)c1
Show InChI InChI=1S/C30H29F3N4O2/c31-24-7-4-21(14-26(24)33)30(39)10-13-35-15-23(30)29(38)37(22-5-6-22)18-20-17-36(16-19-8-11-34-12-9-19)27-3-1-2-25(32)28(20)27/h1-4,7-9,11-12,14,17,22-23,35,39H,5-6,10,13,15-16,18H2/t23-,30+/m1/s1
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n/an/a 0.0800n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin using DNP-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-D,L-Amp as Q-FRET substrate after 3 hrs by fluorescence assay


Bioorg Med Chem Lett 21: 3976-81 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.014
BindingDB Entry DOI: 10.7270/Q21N81HN
More data for this
Ligand-Target Pair
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