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Compile Data Set for Download or QSAR

Found 123 hits with Last Name = 'strouse' and Initial = 'jf'   
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))
BDBM50011704
PNG
(CHEMBL170504 | {1-[1-[1-Cyclohexylmethyl-2-hydroxy...)
Show SMILES CN1C(=O)[C@@H](CC1(C)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
Show InChI InChI=1S/C36H54N6O6/c1-35(2,3)48-34(47)41-28(18-24-15-11-8-12-16-24)31(44)40-29(19-25-21-37-22-38-25)32(45)39-27(17-23-13-9-7-10-14-23)30(43)26-20-36(4,5)42(6)33(26)46/h8,11-12,15-16,21-23,26-30,43H,7,9-10,13-14,17-20H2,1-6H3,(H,37,38)(H,39,45)(H,40,44)(H,41,47)/t26-,27-,28-,29-,30-/m0/s1
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n/an/a 1.30n/an/an/an/a7.4n/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
In vitro renin inhibition was measured at pH 7.4 by using human plasma renin assay


J Med Chem 34: 887-900 (1991)


Article DOI: 10.1021/jm00107a004
BindingDB Entry DOI: 10.7270/Q2MK6DGK
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50011704
PNG
(CHEMBL170504 | {1-[1-[1-Cyclohexylmethyl-2-hydroxy...)
Show SMILES CN1C(=O)[C@@H](CC1(C)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
Show InChI InChI=1S/C36H54N6O6/c1-35(2,3)48-34(47)41-28(18-24-15-11-8-12-16-24)31(44)40-29(19-25-21-37-22-38-25)32(45)39-27(17-23-13-9-7-10-14-23)30(43)26-20-36(4,5)42(6)33(26)46/h8,11-12,15-16,21-23,26-30,43H,7,9-10,13-14,17-20H2,1-6H3,(H,37,38)(H,39,45)(H,40,44)(H,41,47)/t26-,27-,28-,29-,30-/m0/s1
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n/an/a 1.30n/an/an/an/a7.4n/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
In vitro renin inhibition was measured at pH 7.4 by using purified human kidney renin assay


J Med Chem 34: 887-900 (1991)


Article DOI: 10.1021/jm00107a004
BindingDB Entry DOI: 10.7270/Q2MK6DGK
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50011702
PNG
(CHEMBL169870 | {1-[1-[1-Cyclohexylmethyl-2-hydroxy...)
Show SMILES CN1[C@H](C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C1=O)C=C
Show InChI InChI=1S/C36H52N6O6/c1-6-26-20-27(34(46)42(26)5)31(43)28(17-23-13-9-7-10-14-23)39-33(45)30(19-25-21-37-22-38-25)40-32(44)29(18-24-15-11-8-12-16-24)41-35(47)48-36(2,3)4/h6,8,11-12,15-16,21-23,26-31,43H,1,7,9-10,13-14,17-20H2,2-5H3,(H,37,38)(H,39,45)(H,40,44)(H,41,47)/t26-,27-,28-,29-,30-,31-/m0/s1
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n/an/a 1.5n/an/an/an/a7.4n/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
In vitro renin inhibition was measured at pH 7.4 by using purified human kidney renin assay


J Med Chem 34: 887-900 (1991)


Article DOI: 10.1021/jm00107a004
BindingDB Entry DOI: 10.7270/Q2MK6DGK
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50011708
PNG
(CHEMBL171319 | {1-[1-[1-Cyclohexylmethyl-2-hydroxy...)
Show SMILES CC[C@H](C)CNC(=O)[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(C)C
Show InChI InChI=1S/C40H64N6O6/c1-8-27(4)23-42-36(48)31(26(2)3)22-35(47)32(19-28-15-11-9-12-16-28)44-38(50)34(21-30-24-41-25-43-30)45-37(49)33(20-29-17-13-10-14-18-29)46-39(51)52-40(5,6)7/h10,13-14,17-18,24-28,31-35,47H,8-9,11-12,15-16,19-23H2,1-7H3,(H,41,43)(H,42,48)(H,44,50)(H,45,49)(H,46,51)/t27-,31-,32-,33-,34-,35-/m0/s1
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n/an/a 1.5n/an/an/an/a7.4n/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
In vitro renin inhibition was measured at pH 7.4 by using human plasma renin assay


J Med Chem 34: 887-900 (1991)


Article DOI: 10.1021/jm00107a004
BindingDB Entry DOI: 10.7270/Q2MK6DGK
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50011713
PNG
(CHEMBL430933 | {1-[1-(1-Cyclohexylmethyl-2,3-dihyd...)
Show SMILES CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C34H53N5O6/c1-22(2)16-29(40)30(41)26(17-23-12-8-6-9-13-23)37-32(43)28(19-25-20-35-21-36-25)38-31(42)27(18-24-14-10-7-11-15-24)39-33(44)45-34(3,4)5/h7,10-11,14-15,20-23,26-30,40-41H,6,8-9,12-13,16-19H2,1-5H3,(H,35,36)(H,37,43)(H,38,42)(H,39,44)/t26-,27-,28-,29-,30+/m0/s1
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n/an/a 1.5n/an/an/an/a7.4n/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
In vitro renin inhibition was measured at pH 7.4 by using human plasma renin assay


J Med Chem 34: 887-900 (1991)


Article DOI: 10.1021/jm00107a004
BindingDB Entry DOI: 10.7270/Q2MK6DGK
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50011706
PNG
(CHEMBL353944 | {1-[1-[2-(1-Butyl-5,5-dimethyl-2-ox...)
Show SMILES CCCCN1C(=O)[C@@H](CC1(C)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
Show InChI InChI=1S/C39H60N6O6/c1-7-8-19-45-36(49)29(23-39(45,5)6)33(46)30(20-26-15-11-9-12-16-26)42-35(48)32(22-28-24-40-25-41-28)43-34(47)31(21-27-17-13-10-14-18-27)44-37(50)51-38(2,3)4/h10,13-14,17-18,24-26,29-33,46H,7-9,11-12,15-16,19-23H2,1-6H3,(H,40,41)(H,42,48)(H,43,47)(H,44,50)/t29-,30-,31-,32-,33-/m0/s1
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n/an/a 1.90n/an/an/an/a7.4n/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
In vitro renin inhibition was measured at pH 7.4 by using purified human kidney renin assay


J Med Chem 34: 887-900 (1991)


Article DOI: 10.1021/jm00107a004
BindingDB Entry DOI: 10.7270/Q2MK6DGK
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50011706
PNG
(CHEMBL353944 | {1-[1-[2-(1-Butyl-5,5-dimethyl-2-ox...)
Show SMILES CCCCN1C(=O)[C@@H](CC1(C)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
Show InChI InChI=1S/C39H60N6O6/c1-7-8-19-45-36(49)29(23-39(45,5)6)33(46)30(20-26-15-11-9-12-16-26)42-35(48)32(22-28-24-40-25-41-28)43-34(47)31(21-27-17-13-10-14-18-27)44-37(50)51-38(2,3)4/h10,13-14,17-18,24-26,29-33,46H,7-9,11-12,15-16,19-23H2,1-6H3,(H,40,41)(H,42,48)(H,43,47)(H,44,50)/t29-,30-,31-,32-,33-/m0/s1
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n/an/a 2.40n/an/an/an/a7.4n/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
In vitro renin inhibition was measured at pH 7.4 by using human plasma renin assay


J Med Chem 34: 887-900 (1991)


Article DOI: 10.1021/jm00107a004
BindingDB Entry DOI: 10.7270/Q2MK6DGK
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50011702
PNG
(CHEMBL169870 | {1-[1-[1-Cyclohexylmethyl-2-hydroxy...)
Show SMILES CN1[C@H](C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C1=O)C=C
Show InChI InChI=1S/C36H52N6O6/c1-6-26-20-27(34(46)42(26)5)31(43)28(17-23-13-9-7-10-14-23)39-33(45)30(19-25-21-37-22-38-25)40-32(44)29(18-24-15-11-8-12-16-24)41-35(47)48-36(2,3)4/h6,8,11-12,15-16,21-23,26-31,43H,1,7,9-10,13-14,17-20H2,2-5H3,(H,37,38)(H,39,45)(H,40,44)(H,41,47)/t26-,27-,28-,29-,30-,31-/m0/s1
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n/an/a 2.5n/an/an/an/a7.4n/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
In vitro renin inhibition was measured at pH 7.4 by using human plasma renin assay


J Med Chem 34: 887-900 (1991)


Article DOI: 10.1021/jm00107a004
BindingDB Entry DOI: 10.7270/Q2MK6DGK
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50011710
PNG
(CHEMBL355458 | {1-[1-[1-Cyclohexylmethyl-2-(5-ethy...)
Show SMILES CC[C@H]1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C(=O)N1C
Show InChI InChI=1S/C36H54N6O6/c1-6-26-20-27(34(46)42(26)5)31(43)28(17-23-13-9-7-10-14-23)39-33(45)30(19-25-21-37-22-38-25)40-32(44)29(18-24-15-11-8-12-16-24)41-35(47)48-36(2,3)4/h8,11-12,15-16,21-23,26-31,43H,6-7,9-10,13-14,17-20H2,1-5H3,(H,37,38)(H,39,45)(H,40,44)(H,41,47)/t26-,27-,28-,29-,30-,31-/m0/s1
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n/an/a 3.30n/an/an/an/a7.4n/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
In vitro renin inhibition was measured at pH 7.4 by using purified human kidney renin assay


J Med Chem 34: 887-900 (1991)


Article DOI: 10.1021/jm00107a004
BindingDB Entry DOI: 10.7270/Q2MK6DGK
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50004404
PNG
(CHEMBL317370 | {1-[1-{1-Cyclohexylmethyl-2-hydroxy...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CS(=O)(=O)CC(=O)NC1C[N+]2([O-])CCC1CC2
Show InChI InChI=1S/C39H59N7O9S/c1-39(2,3)55-38(51)45-31(19-27-12-8-5-9-13-27)36(49)44-32(20-29-21-40-25-41-29)37(50)43-30(18-26-10-6-4-7-11-26)34(47)23-56(53,54)24-35(48)42-33-22-46(52)16-14-28(33)15-17-46/h5,8-9,12-13,21,25-26,28,30-34,47H,4,6-7,10-11,14-20,22-24H2,1-3H3,(H,40,41)(H,42,48)(H,43,50)(H,44,49)(H,45,51)/t28?,30-,31-,32-,33?,34-,46?/m0/s1
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n/an/a 4.20n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human plasma renin


J Med Chem 35: 2772-81 (1992)


Article DOI: 10.1021/jm00093a009
BindingDB Entry DOI: 10.7270/Q2D50KWR
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50011710
PNG
(CHEMBL355458 | {1-[1-[1-Cyclohexylmethyl-2-(5-ethy...)
Show SMILES CC[C@H]1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C(=O)N1C
Show InChI InChI=1S/C36H54N6O6/c1-6-26-20-27(34(46)42(26)5)31(43)28(17-23-13-9-7-10-14-23)39-33(45)30(19-25-21-37-22-38-25)40-32(44)29(18-24-15-11-8-12-16-24)41-35(47)48-36(2,3)4/h8,11-12,15-16,21-23,26-31,43H,6-7,9-10,13-14,17-20H2,1-5H3,(H,37,38)(H,39,45)(H,40,44)(H,41,47)/t26-,27-,28-,29-,30-,31-/m0/s1
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n/an/a 5.30n/an/an/an/a7.4n/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
In vitro renin inhibition was measured at pH 7.4 by using human plasma renin assay


J Med Chem 34: 887-900 (1991)


Article DOI: 10.1021/jm00107a004
BindingDB Entry DOI: 10.7270/Q2MK6DGK
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50011703
PNG
(CHEMBL355128 | {1-[1-[1-Cyclohexylmethyl-2-hydroxy...)
Show SMILES CN1CC[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C1=O
Show InChI InChI=1S/C34H50N6O6/c1-34(2,3)46-33(45)39-27(18-23-13-9-6-10-14-23)30(42)38-28(19-24-20-35-21-36-24)31(43)37-26(17-22-11-7-5-8-12-22)29(41)25-15-16-40(4)32(25)44/h6,9-10,13-14,20-22,25-29,41H,5,7-8,11-12,15-19H2,1-4H3,(H,35,36)(H,37,43)(H,38,42)(H,39,45)/t25-,26-,27-,28-,29-/m0/s1
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n/an/a 5.5n/an/an/an/a7.4n/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
In vitro renin inhibition was measured at pH 7.4 by using purified human kidney renin assay


J Med Chem 34: 887-900 (1991)


Article DOI: 10.1021/jm00107a004
BindingDB Entry DOI: 10.7270/Q2MK6DGK
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50004400
PNG
(CHEMBL93418 | N-[1-{1-Cyclohexylmethyl-2-hydroxy-3...)
Show SMILES CC(C)(C)S(=O)(=O)[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CS(=O)(=O)CC(=O)NCCN1CCOCC1
Show InChI InChI=1S/C37H58N6O9S2/c1-37(2,3)54(50,51)33(21-28-12-8-5-9-13-28)36(47)42-31(22-29-23-38-26-40-29)35(46)41-30(20-27-10-6-4-7-11-27)32(44)24-53(48,49)25-34(45)39-14-15-43-16-18-52-19-17-43/h5,8-9,12-13,23,26-27,30-33,44H,4,6-7,10-11,14-22,24-25H2,1-3H3,(H,38,40)(H,39,45)(H,41,46)(H,42,47)/t30-,31-,32-,33-/m0/s1
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n/an/a 7.20n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human plasma renin


J Med Chem 35: 2772-81 (1992)


Article DOI: 10.1021/jm00093a009
BindingDB Entry DOI: 10.7270/Q2D50KWR
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50011693
PNG
(CHEMBL352839 | {1-[1-{1-Cyclohexylmethyl-2-hydroxy...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H]1CCN(CCO)C1=O
Show InChI InChI=1S/C35H52N6O7/c1-35(2,3)48-34(47)40-28(19-24-12-8-5-9-13-24)31(44)39-29(20-25-21-36-22-37-25)32(45)38-27(18-23-10-6-4-7-11-23)30(43)26-14-15-41(16-17-42)33(26)46/h5,8-9,12-13,21-23,26-30,42-43H,4,6-7,10-11,14-20H2,1-3H3,(H,36,37)(H,38,45)(H,39,44)(H,40,47)/t26-,27-,28-,29-,30-/m0/s1
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n/an/a 7.70n/an/an/an/a7.4n/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
In vitro renin inhibition was measured at pH 7.4 by using human plasma renin assay


J Med Chem 34: 887-900 (1991)


Article DOI: 10.1021/jm00107a004
BindingDB Entry DOI: 10.7270/Q2MK6DGK
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50011698
PNG
(CHEMBL354505 | {1-[1-[1-Cyclohexylmethyl-2-hydroxy...)
Show SMILES CN1[C@@H](C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C1=O)C=C
Show InChI InChI=1S/C36H52N6O6/c1-6-26-20-27(34(46)42(26)5)31(43)28(17-23-13-9-7-10-14-23)39-33(45)30(19-25-21-37-22-38-25)40-32(44)29(18-24-15-11-8-12-16-24)41-35(47)48-36(2,3)4/h6,8,11-12,15-16,21-23,26-31,43H,1,7,9-10,13-14,17-20H2,2-5H3,(H,37,38)(H,39,45)(H,40,44)(H,41,47)/t26-,27+,28+,29+,30+,31+/m1/s1
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n/an/a 8n/an/an/an/a7.4n/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
In vitro renin inhibition was measured at pH 7.4 by using human plasma renin assay


J Med Chem 34: 887-900 (1991)


Article DOI: 10.1021/jm00107a004
BindingDB Entry DOI: 10.7270/Q2MK6DGK
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50011695
PNG
(CHEMBL170287 | {1-[1-[1-Cyclohexylmethyl-2-(5-ethy...)
Show SMILES CC[C@@H]1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C(=O)N1C
Show InChI InChI=1S/C36H54N6O6/c1-6-26-20-27(34(46)42(26)5)31(43)28(17-23-13-9-7-10-14-23)39-33(45)30(19-25-21-37-22-38-25)40-32(44)29(18-24-15-11-8-12-16-24)41-35(47)48-36(2,3)4/h8,11-12,15-16,21-23,26-31,43H,6-7,9-10,13-14,17-20H2,1-5H3,(H,37,38)(H,39,45)(H,40,44)(H,41,47)/t26-,27+,28+,29+,30+,31+/m1/s1
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n/an/a 8.5n/an/an/an/a7.4n/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
In vitro renin inhibition was measured at pH 7.4 by using human plasma renin assay


J Med Chem 34: 887-900 (1991)


Article DOI: 10.1021/jm00107a004
BindingDB Entry DOI: 10.7270/Q2MK6DGK
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50011698
PNG
(CHEMBL354505 | {1-[1-[1-Cyclohexylmethyl-2-hydroxy...)
Show SMILES CN1[C@@H](C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C1=O)C=C
Show InChI InChI=1S/C36H52N6O6/c1-6-26-20-27(34(46)42(26)5)31(43)28(17-23-13-9-7-10-14-23)39-33(45)30(19-25-21-37-22-38-25)40-32(44)29(18-24-15-11-8-12-16-24)41-35(47)48-36(2,3)4/h6,8,11-12,15-16,21-23,26-31,43H,1,7,9-10,13-14,17-20H2,2-5H3,(H,37,38)(H,39,45)(H,40,44)(H,41,47)/t26-,27+,28+,29+,30+,31+/m1/s1
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n/an/a 8.5n/an/an/an/a7.4n/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against Gastricsin


J Med Chem 34: 887-900 (1991)


Article DOI: 10.1021/jm00107a004
BindingDB Entry DOI: 10.7270/Q2MK6DGK
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50011703
PNG
(CHEMBL355128 | {1-[1-[1-Cyclohexylmethyl-2-hydroxy...)
Show SMILES CN1CC[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C1=O
Show InChI InChI=1S/C34H50N6O6/c1-34(2,3)46-33(45)39-27(18-23-13-9-6-10-14-23)30(42)38-28(19-24-20-35-21-36-24)31(43)37-26(17-22-11-7-5-8-12-22)29(41)25-15-16-40(4)32(25)44/h6,9-10,13-14,20-22,25-29,41H,5,7-8,11-12,15-19H2,1-4H3,(H,35,36)(H,37,43)(H,38,42)(H,39,45)/t25-,26-,27-,28-,29-/m0/s1
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n/an/a 9.30n/an/an/an/a7.4n/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
In vitro renin inhibition was measured at pH 7.4 by using human plasma renin assay


J Med Chem 34: 887-900 (1991)


Article DOI: 10.1021/jm00107a004
BindingDB Entry DOI: 10.7270/Q2MK6DGK
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50004399
PNG
(CHEMBL92384 | {1-[1-{1-Cyclohexylmethyl-2-hydroxy-...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CS(=O)(=O)CC(=O)NCCN1CCOCC1
Show InChI InChI=1S/C38H59N7O9S/c1-38(2,3)54-37(50)44-31(21-28-12-8-5-9-13-28)35(48)43-32(22-29-23-39-26-41-29)36(49)42-30(20-27-10-6-4-7-11-27)33(46)24-55(51,52)25-34(47)40-14-15-45-16-18-53-19-17-45/h5,8-9,12-13,23,26-27,30-33,46H,4,6-7,10-11,14-22,24-25H2,1-3H3,(H,39,41)(H,40,47)(H,42,49)(H,43,48)(H,44,50)/t30-,31-,32-,33-/m0/s1
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n/an/a 9.40n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human plasma renin


J Med Chem 35: 2772-81 (1992)


Article DOI: 10.1021/jm00093a009
BindingDB Entry DOI: 10.7270/Q2D50KWR
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50011707
PNG
(CHEMBL405692 | {1-[1-[1-Cyclohexylmethyl-2-hydroxy...)
Show SMILES CN1[C@H](CO)C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C1=O
Show InChI InChI=1S/C35H52N6O7/c1-35(2,3)48-34(47)40-28(16-23-13-9-6-10-14-23)31(44)39-29(17-24-19-36-21-37-24)32(45)38-27(15-22-11-7-5-8-12-22)30(43)26-18-25(20-42)41(4)33(26)46/h6,9-10,13-14,19,21-22,25-30,42-43H,5,7-8,11-12,15-18,20H2,1-4H3,(H,36,37)(H,38,45)(H,39,44)(H,40,47)/t25-,26-,27-,28-,29-,30-/m0/s1
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n/an/a 10n/an/an/an/a7.4n/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
In vitro renin inhibition was measured at pH 7.4 by using human plasma renin assay


J Med Chem 34: 887-900 (1991)


Article DOI: 10.1021/jm00107a004
BindingDB Entry DOI: 10.7270/Q2MK6DGK
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50011696
PNG
(CHEMBL170772 | {1-[1-[1-Cyclohexylmethyl-2-(1-cycl...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H]1CCN(C2CCCCC2)C1=O
Show InChI InChI=1S/C39H58N6O6/c1-39(2,3)51-38(50)44-32(22-27-15-9-5-10-16-27)35(47)43-33(23-28-24-40-25-41-28)36(48)42-31(21-26-13-7-4-8-14-26)34(46)30-19-20-45(37(30)49)29-17-11-6-12-18-29/h5,9-10,15-16,24-26,29-34,46H,4,6-8,11-14,17-23H2,1-3H3,(H,40,41)(H,42,48)(H,43,47)(H,44,50)/t30-,31-,32-,33-,34-/m0/s1
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n/an/a 10n/an/an/an/a7.4n/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
In vitro renin inhibition was measured at pH 7.4 by using human plasma renin assay


J Med Chem 34: 887-900 (1991)


Article DOI: 10.1021/jm00107a004
BindingDB Entry DOI: 10.7270/Q2MK6DGK
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50011695
PNG
(CHEMBL170287 | {1-[1-[1-Cyclohexylmethyl-2-(5-ethy...)
Show SMILES CC[C@@H]1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C(=O)N1C
Show InChI InChI=1S/C36H54N6O6/c1-6-26-20-27(34(46)42(26)5)31(43)28(17-23-13-9-7-10-14-23)39-33(45)30(19-25-21-37-22-38-25)40-32(44)29(18-24-15-11-8-12-16-24)41-35(47)48-36(2,3)4/h8,11-12,15-16,21-23,26-31,43H,6-7,9-10,13-14,17-20H2,1-5H3,(H,37,38)(H,39,45)(H,40,44)(H,41,47)/t26-,27+,28+,29+,30+,31+/m1/s1
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n/an/a 11n/an/an/an/a7.4n/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against cathepsin D


J Med Chem 34: 887-900 (1991)


Article DOI: 10.1021/jm00107a004
BindingDB Entry DOI: 10.7270/Q2MK6DGK
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50011707
PNG
(CHEMBL405692 | {1-[1-[1-Cyclohexylmethyl-2-hydroxy...)
Show SMILES CN1[C@H](CO)C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C1=O
Show InChI InChI=1S/C35H52N6O7/c1-35(2,3)48-34(47)40-28(16-23-13-9-6-10-14-23)31(44)39-29(17-24-19-36-21-37-24)32(45)38-27(15-22-11-7-5-8-12-22)30(43)26-18-25(20-42)41(4)33(26)46/h6,9-10,13-14,19,21-22,25-30,42-43H,5,7-8,11-12,15-18,20H2,1-4H3,(H,36,37)(H,38,45)(H,39,44)(H,40,47)/t25-,26-,27-,28-,29-,30-/m0/s1
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n/an/a 14n/an/an/an/a7.4n/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
In vitro renin inhibition was measured at pH 7.4 by using human plasma renin assay


J Med Chem 34: 887-900 (1991)


Article DOI: 10.1021/jm00107a004
BindingDB Entry DOI: 10.7270/Q2MK6DGK
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50011712
PNG
(CHEMBL171185 | {1-[1-{2-[1-(3-Benzylamino-propyl)-...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H]1CCN(CCCNCc2ccccc2)C1=O
Show InChI InChI=1S/C43H61N7O6/c1-43(2,3)56-42(55)49-36(25-31-16-9-5-10-17-31)39(52)48-37(26-33-28-45-29-46-33)40(53)47-35(24-30-14-7-4-8-15-30)38(51)34-20-23-50(41(34)54)22-13-21-44-27-32-18-11-6-12-19-32/h5-6,9-12,16-19,28-30,34-38,44,51H,4,7-8,13-15,20-27H2,1-3H3,(H,45,46)(H,47,53)(H,48,52)(H,49,55)/t34-,35-,36-,37-,38-/m0/s1
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n/an/a 14n/an/an/an/a7.4n/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
In vitro renin inhibition was measured at pH 7.4 by using human plasma renin assay


J Med Chem 34: 887-900 (1991)


Article DOI: 10.1021/jm00107a004
BindingDB Entry DOI: 10.7270/Q2MK6DGK
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50004411
PNG
(CHEMBL96127 | {1-[1-{1-Cyclohexylmethyl-2-hydroxy-...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CS(=O)CC(=O)NCCN1CCOCC1
Show InChI InChI=1S/C38H59N7O8S/c1-38(2,3)53-37(50)44-31(21-28-12-8-5-9-13-28)35(48)43-32(22-29-23-39-26-41-29)36(49)42-30(20-27-10-6-4-7-11-27)33(46)24-54(51)25-34(47)40-14-15-45-16-18-52-19-17-45/h5,8-9,12-13,23,26-27,30-33,46H,4,6-7,10-11,14-22,24-25H2,1-3H3,(H,39,41)(H,40,47)(H,42,49)(H,43,48)(H,44,50)/t30-,31-,32-,33-,54?/m0/s1
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n/an/a 19n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human plasma renin


J Med Chem 35: 2772-81 (1992)


Article DOI: 10.1021/jm00093a009
BindingDB Entry DOI: 10.7270/Q2D50KWR
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50004409
PNG
(CHEMBL320686 | {1-[1-{1-Cyclohexylmethyl-2-hydroxy...)
Show SMILES CN1CCN(CC1)C(=O)CS(=O)(=O)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
Show InChI InChI=1S/C37H57N7O8S/c1-37(2,3)52-36(49)42-30(20-27-13-9-6-10-14-27)34(47)41-31(21-28-22-38-25-39-28)35(48)40-29(19-26-11-7-5-8-12-26)32(45)23-53(50,51)24-33(46)44-17-15-43(4)16-18-44/h6,9-10,13-14,22,25-26,29-32,45H,5,7-8,11-12,15-21,23-24H2,1-4H3,(H,38,39)(H,40,48)(H,41,47)(H,42,49)/t29-,30-,31-,32-/m0/s1
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n/an/a 20n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human plasma renin


J Med Chem 35: 2772-81 (1992)


Article DOI: 10.1021/jm00093a009
BindingDB Entry DOI: 10.7270/Q2D50KWR
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50011714
PNG
(CHEMBL435274 | {1-[1-{2-[1-(2-Benzyloxy-ethyl)-2-o...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H]1CCN(CCOCc2ccccc2)C1=O
Show InChI InChI=1S/C42H58N6O7/c1-42(2,3)55-41(53)47-35(24-30-15-9-5-10-16-30)38(50)46-36(25-32-26-43-28-44-32)39(51)45-34(23-29-13-7-4-8-14-29)37(49)33-19-20-48(40(33)52)21-22-54-27-31-17-11-6-12-18-31/h5-6,9-12,15-18,26,28-29,33-37,49H,4,7-8,13-14,19-25,27H2,1-3H3,(H,43,44)(H,45,51)(H,46,50)(H,47,53)/t33-,34-,35-,36-,37-/m0/s1
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n/an/a 24n/an/an/an/a7.4n/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
In vitro renin inhibition was measured at pH 7.4 by using human plasma renin assay


J Med Chem 34: 887-900 (1991)


Article DOI: 10.1021/jm00107a004
BindingDB Entry DOI: 10.7270/Q2MK6DGK
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50004398
PNG
(CHEMBL405140 | {1-[1-{3-[(1-Aza-bicyclo[2.2.2]oct-...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CSCC(=O)NC1CN2CCC1CC2
Show InChI InChI=1S/C39H59N7O6S/c1-39(2,3)52-38(51)45-31(19-27-12-8-5-9-13-27)36(49)44-32(20-29-21-40-25-41-29)37(50)43-30(18-26-10-6-4-7-11-26)34(47)23-53-24-35(48)42-33-22-46-16-14-28(33)15-17-46/h5,8-9,12-13,21,25-26,28,30-34,47H,4,6-7,10-11,14-20,22-24H2,1-3H3,(H,40,41)(H,42,48)(H,43,50)(H,44,49)(H,45,51)/t30-,31-,32-,33?,34-/m0/s1
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n/an/a 29n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human plasma renin


J Med Chem 35: 2772-81 (1992)


Article DOI: 10.1021/jm00093a009
BindingDB Entry DOI: 10.7270/Q2D50KWR
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50004405
PNG
(CHEMBL91839 | {1-[1-{1-Cyclohexylmethyl-2-hydroxy-...)
Show SMILES CN1CCN(CC1)C(=O)CSC[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C37H57N7O6S/c1-37(2,3)50-36(49)42-30(20-27-13-9-6-10-14-27)34(47)41-31(21-28-22-38-25-39-28)35(48)40-29(19-26-11-7-5-8-12-26)32(45)23-51-24-33(46)44-17-15-43(4)16-18-44/h6,9-10,13-14,22,25-26,29-32,45H,5,7-8,11-12,15-21,23-24H2,1-4H3,(H,38,39)(H,40,48)(H,41,47)(H,42,49)/t29-,30-,31-,32-/m0/s1
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n/an/a 29n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human plasma renin


J Med Chem 35: 2772-81 (1992)


Article DOI: 10.1021/jm00093a009
BindingDB Entry DOI: 10.7270/Q2D50KWR
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50004413
PNG
(CHEMBL433291 | tert-butyl 3-[1-(1-cyclohexylmethyl...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CSc1nnnn1CCc1ccncc1
Show InChI InChI=1S/C38H52N10O5S/c1-38(2,3)53-37(52)44-31(21-28-12-8-5-9-13-28)34(50)43-32(22-29-23-40-25-41-29)35(51)42-30(20-27-10-6-4-7-11-27)33(49)24-54-36-45-46-47-48(36)19-16-26-14-17-39-18-15-26/h5,8-9,12-15,17-18,23,25,27,30-33,49H,4,6-7,10-11,16,19-22,24H2,1-3H3,(H,40,41)(H,42,51)(H,43,50)(H,44,52)/t30-,31-,32-,33-/m0/s1
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n/an/a 31n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human plasma renin


J Med Chem 35: 2772-81 (1992)


Article DOI: 10.1021/jm00093a009
BindingDB Entry DOI: 10.7270/Q2D50KWR
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50004413
PNG
(CHEMBL433291 | tert-butyl 3-[1-(1-cyclohexylmethyl...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CSc1nnnn1CCc1ccncc1
Show InChI InChI=1S/C38H52N10O5S/c1-38(2,3)53-37(52)44-31(21-28-12-8-5-9-13-28)34(50)43-32(22-29-23-40-25-41-29)35(51)42-30(20-27-10-6-4-7-11-27)33(49)24-54-36-45-46-47-48(36)19-16-26-14-17-39-18-15-26/h5,8-9,12-15,17-18,23,25,27,30-33,49H,4,6-7,10-11,16,19-22,24H2,1-3H3,(H,40,41)(H,42,51)(H,43,50)(H,44,52)/t30-,31-,32-,33-/m0/s1
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n/an/a 31n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
The compound was tested in vitro for inhibition of human plasma renin.


J Med Chem 35: 2103-12 (1992)


Article DOI: 10.1021/jm00089a023
BindingDB Entry DOI: 10.7270/Q2QC02FK
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50006421
PNG
(CHEMBL67542 | {1-[1-[1-Cyclohexylmethyl-2-hydroxy-...)
Show SMILES Cn1nnnc1SC[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C32H47N9O5S/c1-32(2,3)46-31(45)37-25(16-22-13-9-6-10-14-22)28(43)36-26(17-23-18-33-20-34-23)29(44)35-24(15-21-11-7-5-8-12-21)27(42)19-47-30-38-39-40-41(30)4/h6,9-10,13-14,18,20-21,24-27,42H,5,7-8,11-12,15-17,19H2,1-4H3,(H,33,34)(H,35,44)(H,36,43)(H,37,45)/t24-,25-,26-,27-/m0/s1
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n/an/a 32n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
The compound was tested in vitro for inhibition of human plasma renin.


J Med Chem 35: 2103-12 (1992)


Article DOI: 10.1021/jm00089a023
BindingDB Entry DOI: 10.7270/Q2QC02FK
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50006418
PNG
(CHEMBL67431 | {1-[1-(1-Cyclohexylmethyl-2-hydroxy-...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CSc1nnnn1CCc1ccc(O)cc1
Show InChI InChI=1S/C39H53N9O6S/c1-39(2,3)54-38(53)44-32(21-28-12-8-5-9-13-28)35(51)43-33(22-29-23-40-25-41-29)36(52)42-31(20-27-10-6-4-7-11-27)34(50)24-55-37-45-46-47-48(37)19-18-26-14-16-30(49)17-15-26/h5,8-9,12-17,23,25,27,31-34,49-50H,4,6-7,10-11,18-22,24H2,1-3H3,(H,40,41)(H,42,52)(H,43,51)(H,44,53)/t31-,32-,33-,34-/m0/s1
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n/an/a 33n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
The compound was tested in vitro for inhibition of human plasma renin.


J Med Chem 35: 2103-12 (1992)


Article DOI: 10.1021/jm00089a023
BindingDB Entry DOI: 10.7270/Q2QC02FK
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50004402
PNG
(CHEMBL420633 | {1-[1-{3-[(1-Benzyl-piperidin-4-ylc...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CS(=O)(=O)CC(=O)NC1CCN(Cc2ccccc2)CC1
Show InChI InChI=1S/C44H63N7O8S/c1-44(2,3)59-43(56)50-37(24-32-15-9-5-10-16-32)41(54)49-38(25-35-26-45-30-46-35)42(55)48-36(23-31-13-7-4-8-14-31)39(52)28-60(57,58)29-40(53)47-34-19-21-51(22-20-34)27-33-17-11-6-12-18-33/h5-6,9-12,15-18,26,30-31,34,36-39,52H,4,7-8,13-14,19-25,27-29H2,1-3H3,(H,45,46)(H,47,53)(H,48,55)(H,49,54)(H,50,56)/t36-,37-,38-,39-/m0/s1
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n/an/a 34n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human plasma renin


J Med Chem 35: 2772-81 (1992)


Article DOI: 10.1021/jm00093a009
BindingDB Entry DOI: 10.7270/Q2D50KWR
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50006440
PNG
(CHEMBL67500 | {1-[1-(1-Cyclohexylmethyl-2-hydroxy-...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CS(=O)(=O)c1nnnn1CCc1cc[n+]([O-])cc1
Show InChI InChI=1S/C38H52N10O8S/c1-38(2,3)56-37(52)43-31(21-28-12-8-5-9-13-28)34(50)42-32(22-29-23-39-25-40-29)35(51)41-30(20-27-10-6-4-7-11-27)33(49)24-57(54,55)36-44-45-46-48(36)19-16-26-14-17-47(53)18-15-26/h5,8-9,12-15,17-18,23,25,27,30-33,49H,4,6-7,10-11,16,19-22,24H2,1-3H3,(H,39,40)(H,41,51)(H,42,50)(H,43,52)/t30-,31-,32-,33-/m0/s1
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n/an/a 37n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
The compound was tested in vitro for inhibition of human plasma renin.


J Med Chem 35: 2103-12 (1992)


Article DOI: 10.1021/jm00089a023
BindingDB Entry DOI: 10.7270/Q2QC02FK
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50006438
PNG
(CHEMBL305761 | {1-[1-[1-Cyclohexylmethyl-2-hydroxy...)
Show SMILES Cn1c(SC[C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)nnc1C(F)(F)F
Show InChI InChI=1S/C34H47F3N8O5S/c1-33(2,3)50-32(49)42-25(16-22-13-9-6-10-14-22)28(47)41-26(17-23-18-38-20-39-23)29(48)40-24(15-21-11-7-5-8-12-21)27(46)19-51-31-44-43-30(45(31)4)34(35,36)37/h6,9-10,13-14,18,20-21,24-27,46H,5,7-8,11-12,15-17,19H2,1-4H3,(H,38,39)(H,40,48)(H,41,47)(H,42,49)/t24-,25-,26-,27-/m0/s1
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n/an/a 39n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
The compound was tested in vitro for inhibition of human plasma renin.


J Med Chem 35: 2103-12 (1992)


Article DOI: 10.1021/jm00089a023
BindingDB Entry DOI: 10.7270/Q2QC02FK
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50006431
PNG
(CHEMBL304121 | {1-[1-{1-Cyclohexylmethyl-2-hydroxy...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CSc1nnnn1CCN1CCOCC1
Show InChI InChI=1S/C37H56N10O6S/c1-37(2,3)53-36(51)42-30(21-27-12-8-5-9-13-27)33(49)41-31(22-28-23-38-25-39-28)34(50)40-29(20-26-10-6-4-7-11-26)32(48)24-54-35-43-44-45-47(35)15-14-46-16-18-52-19-17-46/h5,8-9,12-13,23,25-26,29-32,48H,4,6-7,10-11,14-22,24H2,1-3H3,(H,38,39)(H,40,50)(H,41,49)(H,42,51)/t29-,30-,31-,32-/m0/s1
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n/an/a 39n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
The compound was tested in vitro for inhibition of human plasma renin.


J Med Chem 35: 2103-12 (1992)


Article DOI: 10.1021/jm00089a023
BindingDB Entry DOI: 10.7270/Q2QC02FK
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50011699
PNG
(CHEMBL171236 | {1-[1-[1-Cyclohexylmethyl-2-hydroxy...)
Show SMILES COC[C@@H]1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C(=O)N1C
Show InChI InChI=1S/C36H54N6O7/c1-36(2,3)49-35(47)41-29(17-24-14-10-7-11-15-24)32(44)40-30(18-25-20-37-22-38-25)33(45)39-28(16-23-12-8-6-9-13-23)31(43)27-19-26(21-48-5)42(4)34(27)46/h7,10-11,14-15,20,22-23,26-31,43H,6,8-9,12-13,16-19,21H2,1-5H3,(H,37,38)(H,39,45)(H,40,44)(H,41,47)/t26-,27-,28-,29-,30-,31-/m0/s1
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n/an/a 40n/an/an/an/a7.4n/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against Pepsin


J Med Chem 34: 887-900 (1991)


Article DOI: 10.1021/jm00107a004
BindingDB Entry DOI: 10.7270/Q2MK6DGK
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50004415
PNG
(CHEMBL323104 | {1-[1-{1-Cyclohexylmethyl-2-hydroxy...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CSCC(=O)NCCN1CCOCC1
Show InChI InChI=1S/C38H59N7O7S/c1-38(2,3)52-37(50)44-31(21-28-12-8-5-9-13-28)35(48)43-32(22-29-23-39-26-41-29)36(49)42-30(20-27-10-6-4-7-11-27)33(46)24-53-25-34(47)40-14-15-45-16-18-51-19-17-45/h5,8-9,12-13,23,26-27,30-33,46H,4,6-7,10-11,14-22,24-25H2,1-3H3,(H,39,41)(H,40,47)(H,42,49)(H,43,48)(H,44,50)/t30-,31-,32-,33-/m0/s1
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n/an/a 40n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human plasma renin


J Med Chem 35: 2772-81 (1992)


Article DOI: 10.1021/jm00093a009
BindingDB Entry DOI: 10.7270/Q2D50KWR
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50006429
PNG
(CHEMBL302984 | {1-[1-{1-Cyclohexylmethyl-2-hydroxy...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CSc1nnc(n1CCc1ccncc1)C(F)(F)F
Show InChI InChI=1S/C40H52F3N9O5S/c1-39(2,3)57-38(56)49-31(21-28-12-8-5-9-13-28)34(54)48-32(22-29-23-45-25-46-29)35(55)47-30(20-27-10-6-4-7-11-27)33(53)24-58-37-51-50-36(40(41,42)43)52(37)19-16-26-14-17-44-18-15-26/h5,8-9,12-15,17-18,23,25,27,30-33,53H,4,6-7,10-11,16,19-22,24H2,1-3H3,(H,45,46)(H,47,55)(H,48,54)(H,49,56)/t30-,31-,32-,33-/m0/s1
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n/an/a 41n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
The compound was tested in vitro for inhibition of human plasma renin.


J Med Chem 35: 2103-12 (1992)


Article DOI: 10.1021/jm00089a023
BindingDB Entry DOI: 10.7270/Q2QC02FK
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50011697
PNG
(CHEMBL355726 | {1-[1-(1-Cyclohexylmethyl-3-dimethy...)
Show SMILES CN(C)C(=O)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
Show InChI InChI=1S/C33H50N6O6/c1-33(2,3)45-32(44)38-26(17-23-14-10-7-11-15-23)30(42)37-27(18-24-20-34-21-35-24)31(43)36-25(16-22-12-8-6-9-13-22)28(40)19-29(41)39(4)5/h7,10-11,14-15,20-22,25-28,40H,6,8-9,12-13,16-19H2,1-5H3,(H,34,35)(H,36,43)(H,37,42)(H,38,44)/t25-,26-,27-,28-/m0/s1
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n/an/a 45n/an/an/an/a7.4n/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
In vitro renin inhibition was measured at pH 7.4 by using human plasma renin assay


J Med Chem 34: 887-900 (1991)


Article DOI: 10.1021/jm00107a004
BindingDB Entry DOI: 10.7270/Q2MK6DGK
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50011715
PNG
(CHEMBL434110 | {1-[1-[1-Cyclohexylmethyl-2-hydroxy...)
Show SMILES CN1CCCC([C@@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C1=O
Show InChI InChI=1S/C35H52N6O6/c1-35(2,3)47-34(46)40-28(19-24-14-9-6-10-15-24)31(43)39-29(20-25-21-36-22-37-25)32(44)38-27(18-23-12-7-5-8-13-23)30(42)26-16-11-17-41(4)33(26)45/h6,9-10,14-15,21-23,26-30,42H,5,7-8,11-13,16-20H2,1-4H3,(H,36,37)(H,38,44)(H,39,43)(H,40,46)/t26?,27-,28-,29-,30+/m0/s1
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n/an/a 47n/an/an/an/a7.4n/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
In vitro renin inhibition was measured at pH 7.4 by using human plasma renin assay


J Med Chem 34: 887-900 (1991)


Article DOI: 10.1021/jm00107a004
BindingDB Entry DOI: 10.7270/Q2MK6DGK
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50004403
PNG
(CHEMBL320685 | {3-[2-(2-tert-Butoxycarbonylamino-3...)
Show SMILES CCOC(=O)CSC[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C34H51N5O7S/c1-5-45-30(41)21-47-20-29(40)26(16-23-12-8-6-9-13-23)37-32(43)28(18-25-19-35-22-36-25)38-31(42)27(17-24-14-10-7-11-15-24)39-33(44)46-34(2,3)4/h7,10-11,14-15,19,22-23,26-29,40H,5-6,8-9,12-13,16-18,20-21H2,1-4H3,(H,35,36)(H,37,43)(H,38,42)(H,39,44)/t26-,27-,28-,29-/m0/s1
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n/an/a 58n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human plasma renin


J Med Chem 35: 2772-81 (1992)


Article DOI: 10.1021/jm00093a009
BindingDB Entry DOI: 10.7270/Q2D50KWR
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50011699
PNG
(CHEMBL171236 | {1-[1-[1-Cyclohexylmethyl-2-hydroxy...)
Show SMILES COC[C@@H]1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C(=O)N1C
Show InChI InChI=1S/C36H54N6O7/c1-36(2,3)49-35(47)41-29(17-24-14-10-7-11-15-24)32(44)40-30(18-25-20-37-22-38-25)33(45)39-28(16-23-12-8-6-9-13-23)31(43)27-19-26(21-48-5)42(4)34(27)46/h7,10-11,14-15,20,22-23,26-31,43H,6,8-9,12-13,16-19,21H2,1-5H3,(H,37,38)(H,39,45)(H,40,44)(H,41,47)/t26-,27-,28-,29-,30-,31-/m0/s1
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n/an/a 71n/an/an/an/a7.4n/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
In vitro renin inhibition was measured at pH 7.4 by using human plasma renin assay


J Med Chem 34: 887-900 (1991)


Article DOI: 10.1021/jm00107a004
BindingDB Entry DOI: 10.7270/Q2MK6DGK
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50004408
PNG
(CHEMBL96203 | {1-[1-{1-Cyclohexylmethyl-2-hydroxy-...)
Show SMILES CC(C)CC(SC[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)NCCN1CCOCC1
Show InChI InChI=1S/C42H67N7O7S/c1-29(2)22-37(40(53)44-16-17-49-18-20-55-21-19-49)57-27-36(50)33(23-30-12-8-6-9-13-30)46-39(52)35(25-32-26-43-28-45-32)47-38(51)34(24-31-14-10-7-11-15-31)48-41(54)56-42(3,4)5/h7,10-11,14-15,26,28-30,33-37,50H,6,8-9,12-13,16-25,27H2,1-5H3,(H,43,45)(H,44,53)(H,46,52)(H,47,51)(H,48,54)/t33-,34-,35-,36-,37?/m0/s1
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n/an/a 73n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human plasma renin


J Med Chem 35: 2772-81 (1992)


Article DOI: 10.1021/jm00093a009
BindingDB Entry DOI: 10.7270/Q2D50KWR
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50004406
PNG
(CHEMBL94596 | {1-[1-{1-Cyclohexylmethyl-2-hydroxy-...)
Show SMILES CC(C)CC(C(=O)NCCN1CCOCC1)S(=O)(=O)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
Show InChI InChI=1S/C42H67N7O9S/c1-29(2)22-37(40(53)44-16-17-49-18-20-57-21-19-49)59(55,56)27-36(50)33(23-30-12-8-6-9-13-30)46-39(52)35(25-32-26-43-28-45-32)47-38(51)34(24-31-14-10-7-11-15-31)48-41(54)58-42(3,4)5/h7,10-11,14-15,26,28-30,33-37,50H,6,8-9,12-13,16-25,27H2,1-5H3,(H,43,45)(H,44,53)(H,46,52)(H,47,51)(H,48,54)/t33-,34-,35-,36-,37?/m0/s1
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n/an/a 77n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human plasma renin


J Med Chem 35: 2772-81 (1992)


Article DOI: 10.1021/jm00093a009
BindingDB Entry DOI: 10.7270/Q2D50KWR
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50006436
PNG
(CHEMBL66684 | {1-[1-[1-Cyclohexylmethyl-2-hydroxy-...)
Show SMILES Cn1cnnc1SC[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C33H48N8O5S/c1-33(2,3)46-32(45)39-26(16-23-13-9-6-10-14-23)29(43)38-27(17-24-18-34-20-35-24)30(44)37-25(15-22-11-7-5-8-12-22)28(42)19-47-31-40-36-21-41(31)4/h6,9-10,13-14,18,20-22,25-28,42H,5,7-8,11-12,15-17,19H2,1-4H3,(H,34,35)(H,37,44)(H,38,43)(H,39,45)/t25-,26-,27-,28-/m0/s1
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n/an/a 81n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
The compound was tested in vitro for inhibition of human plasma renin.


J Med Chem 35: 2103-12 (1992)


Article DOI: 10.1021/jm00089a023
BindingDB Entry DOI: 10.7270/Q2QC02FK
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50004410
PNG
(CHEMBL439774 | {1-[1-{1-Cyclohexylmethyl-2-hydroxy...)
Show SMILES CC(C)CC(C(=O)NCCN1CCOCC1)S(=O)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
Show InChI InChI=1S/C42H67N7O8S/c1-29(2)22-37(40(53)44-16-17-49-18-20-56-21-19-49)58(55)27-36(50)33(23-30-12-8-6-9-13-30)46-39(52)35(25-32-26-43-28-45-32)47-38(51)34(24-31-14-10-7-11-15-31)48-41(54)57-42(3,4)5/h7,10-11,14-15,26,28-30,33-37,50H,6,8-9,12-13,16-25,27H2,1-5H3,(H,43,45)(H,44,53)(H,46,52)(H,47,51)(H,48,54)/t33-,34-,35-,36-,37?,58?/m0/s1
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n/an/a 88n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human plasma renin


J Med Chem 35: 2772-81 (1992)


Article DOI: 10.1021/jm00093a009
BindingDB Entry DOI: 10.7270/Q2D50KWR
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50004397
PNG
(CHEMBL330538 | {1-[1-(1-Cyclohexylmethyl-2-hydroxy...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CSCC(=O)NCc1ccncc1
Show InChI InChI=1S/C38H53N7O6S/c1-38(2,3)51-37(50)45-31(19-27-12-8-5-9-13-27)35(48)44-32(20-29-22-40-25-42-29)36(49)43-30(18-26-10-6-4-7-11-26)33(46)23-52-24-34(47)41-21-28-14-16-39-17-15-28/h5,8-9,12-17,22,25-26,30-33,46H,4,6-7,10-11,18-21,23-24H2,1-3H3,(H,40,42)(H,41,47)(H,43,49)(H,44,48)(H,45,50)/t30-,31-,32-,33-/m0/s1
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n/an/a 92n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human plasma renin


J Med Chem 35: 2772-81 (1992)


Article DOI: 10.1021/jm00093a009
BindingDB Entry DOI: 10.7270/Q2D50KWR
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50011706
PNG
(CHEMBL353944 | {1-[1-[2-(1-Butyl-5,5-dimethyl-2-ox...)
Show SMILES CCCCN1C(=O)[C@@H](CC1(C)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
Show InChI InChI=1S/C39H60N6O6/c1-7-8-19-45-36(49)29(23-39(45,5)6)33(46)30(20-26-15-11-9-12-16-26)42-35(48)32(22-28-24-40-25-41-28)43-34(47)31(21-27-17-13-10-14-18-27)44-37(50)51-38(2,3)4/h10,13-14,17-18,24-26,29-33,46H,7-9,11-12,15-16,19-23H2,1-6H3,(H,40,41)(H,42,48)(H,43,47)(H,44,50)/t29-,30-,31-,32-,33-/m0/s1
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n/an/a 100n/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against cathepsin D


J Med Chem 34: 887-900 (1991)


Article DOI: 10.1021/jm00107a004
BindingDB Entry DOI: 10.7270/Q2MK6DGK
More data for this
Ligand-Target Pair
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