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Compile Data Set for Download or QSAR

Found 73 hits with Last Name = 'nicolaides' and Initial = 'ed'   
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
ACEI-ACE2


(Homo sapiens (Human))
BDBM50027142
PNG
(1-{5-[(Furan-2-carbonyl)-amino]-4-oxo-6-phenyl-hex...)
Show SMILES OC(=O)[C@@H]1CCCN1C(=O)CCC(=O)C(Cc1ccccc1)NC(=O)c1ccco1
Show InChI InChI=1S/C22H24N2O6/c25-18(10-11-20(26)24-12-4-8-17(24)22(28)29)16(14-15-6-2-1-3-7-15)23-21(27)19-9-5-13-30-19/h1-3,5-7,9,13,16-17H,4,8,10-12,14H2,(H,23,27)(H,28,29)/t16?,17-/m0/s1
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n/an/a 1.40n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Concentration required to inhibit the activity of Angiotensin I converting enzyme by 50%


J Med Chem 24: 964-9 (1982)


Article DOI: 10.1021/jm00140a010
BindingDB Entry DOI: 10.7270/Q2959J4Z
More data for this
Ligand-Target Pair
ACEI-ACE2


(Homo sapiens (Human))
BDBM50027132
PNG
(1-[5-Benzoylamino-6-(3,4-dimethoxy-phenyl)-4-oxo-h...)
Show SMILES COc1ccc(CC(NC(=O)c2ccccc2)C(=O)CCC(=O)N2CCC[C@H]2C(O)=O)cc1OC
Show InChI InChI=1S/C26H30N2O7/c1-34-22-12-10-17(16-23(22)35-2)15-19(27-25(31)18-7-4-3-5-8-18)21(29)11-13-24(30)28-14-6-9-20(28)26(32)33/h3-5,7-8,10,12,16,19-20H,6,9,11,13-15H2,1-2H3,(H,27,31)(H,32,33)/t19?,20-/m0/s1
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n/an/a 1.40n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Concentration required to inhibit the activity of Angiotensin I converting enzyme by 50%


J Med Chem 24: 964-9 (1982)


Article DOI: 10.1021/jm00140a010
BindingDB Entry DOI: 10.7270/Q2959J4Z
More data for this
Ligand-Target Pair
ACEI-ACE2


(Homo sapiens (Human))
BDBM50027344
PNG
((S)-1-((S)-5-benzamido-4-oxo-6-phenylhexanoyl)pyrr...)
Show SMILES OC(=O)[C@@H]1CCCN1C(=O)CCC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1
Show InChI InChI=1S/C24H26N2O5/c27-21(13-14-22(28)26-15-7-12-20(26)24(30)31)19(16-17-8-3-1-4-9-17)25-23(29)18-10-5-2-6-11-18/h1-6,8-11,19-20H,7,12-16H2,(H,25,29)(H,30,31)/t19-,20-/m0/s1
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n/an/a 3.20n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Concentration required to inhibit the activity of Angiotensin I converting enzyme by 50%


J Med Chem 24: 964-9 (1982)


Article DOI: 10.1021/jm00140a010
BindingDB Entry DOI: 10.7270/Q2959J4Z
More data for this
Ligand-Target Pair
ACEI-ACE2


(Homo sapiens (Human))
BDBM50027147
PNG
(1-[5-Benzoylamino-6-(4-hydroxy-phenyl)-4-oxo-hexan...)
Show SMILES OC(=O)[C@@H]1CCCN1C(=O)CCC(=O)C(Cc1ccc(O)cc1)NC(=O)c1ccccc1
Show InChI InChI=1S/C24H26N2O6/c27-18-10-8-16(9-11-18)15-19(25-23(30)17-5-2-1-3-6-17)21(28)12-13-22(29)26-14-4-7-20(26)24(31)32/h1-3,5-6,8-11,19-20,27H,4,7,12-15H2,(H,25,30)(H,31,32)/t19?,20-/m0/s1
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n/an/a 4.70n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Concentration required to inhibit the activity of Angiotensin I converting enzyme by 50%


J Med Chem 24: 964-9 (1982)


Article DOI: 10.1021/jm00140a010
BindingDB Entry DOI: 10.7270/Q2959J4Z
More data for this
Ligand-Target Pair
ACEI-ACE2


(Homo sapiens (Human))
BDBM50027144
PNG
(1-(5-Benzoylamino-4-oxo-6-pyridin-3-yl-hexanoyl)-p...)
Show SMILES OC(=O)[C@@H]1CCCN1C(=O)CCC(=O)C(Cc1cccnc1)NC(=O)c1ccccc1
Show InChI InChI=1S/C23H25N3O5/c27-20(10-11-21(28)26-13-5-9-19(26)23(30)31)18(14-16-6-4-12-24-15-16)25-22(29)17-7-2-1-3-8-17/h1-4,6-8,12,15,18-19H,5,9-11,13-14H2,(H,25,29)(H,30,31)/t18?,19-/m0/s1
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n/an/a 5.70n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Concentration required to inhibit the activity of Angiotensin I converting enzyme by 50%


J Med Chem 24: 964-9 (1982)


Article DOI: 10.1021/jm00140a010
BindingDB Entry DOI: 10.7270/Q2959J4Z
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50016033
PNG
(CHEMBL3085574 | {1-[1-{1-[2-(1-Benzylcarbamoyl-3-m...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)NCc1ccccc1
Show InChI InChI=1S/C41H59N7O7/c1-26(2)18-31(35(49)22-36(50)45-32(19-27(3)4)37(51)43-23-29-16-12-9-13-17-29)46-39(53)34(21-30-24-42-25-44-30)47-38(52)33(20-28-14-10-8-11-15-28)48-40(54)55-41(5,6)7/h8-17,24-27,31-35,49H,18-23H2,1-7H3,(H,42,44)(H,43,51)(H,45,50)(H,46,53)(H,47,52)(H,48,54)/t31-,32-,33-,34-,35-/m0/s1
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n/an/a 5.70n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibitory activity against human renin


J Med Chem 33: 838-45 (1990)


Article DOI: 10.1021/jm00164a058
BindingDB Entry DOI: 10.7270/Q2T152M6
More data for this
Ligand-Target Pair
ACEI-ACE2


(Homo sapiens (Human))
BDBM21642
PNG
((2S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolid...)
Show SMILES C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1
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n/an/a 9n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Concentration required to inhibit the activity of Angiotensin I converting enzyme by 50%


J Med Chem 24: 964-9 (1982)


Article DOI: 10.1021/jm00140a010
BindingDB Entry DOI: 10.7270/Q2959J4Z
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
ACEI-ACE2


(Homo sapiens (Human))
BDBM50027146
PNG
(1-[5-Benzoylamino-6-(4-benzyloxy-phenyl)-4-oxo-hex...)
Show SMILES OC(=O)[C@@H]1CCCN1C(=O)CCC(=O)C(Cc1ccc(OCc2ccccc2)cc1)NC(=O)c1ccccc1
Show InChI InChI=1S/C31H32N2O6/c34-28(17-18-29(35)33-19-7-12-27(33)31(37)38)26(32-30(36)24-10-5-2-6-11-24)20-22-13-15-25(16-14-22)39-21-23-8-3-1-4-9-23/h1-6,8-11,13-16,26-27H,7,12,17-21H2,(H,32,36)(H,37,38)/t26?,27-/m0/s1
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n/an/a 10n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Concentration required to inhibit the activity of Angiotensin I converting enzyme by 50%


J Med Chem 24: 964-9 (1982)


Article DOI: 10.1021/jm00140a010
BindingDB Entry DOI: 10.7270/Q2959J4Z
More data for this
Ligand-Target Pair
ACEI-ACE2


(Homo sapiens (Human))
BDBM50027154
PNG
(1-(5-Benzoylamino-4-oxo-6-pyridin-3-yl-hexanoyl)-p...)
Show SMILES O=C(CCC(=O)N1CCC[C@H]1C(=O)OCc1ccccc1)C(Cc1cccnc1)NC(=O)c1ccccc1
Show InChI InChI=1S/C30H31N3O5/c34-27(25(19-23-11-7-17-31-20-23)32-29(36)24-12-5-2-6-13-24)15-16-28(35)33-18-8-14-26(33)30(37)38-21-22-9-3-1-4-10-22/h1-7,9-13,17,20,25-26H,8,14-16,18-19,21H2,(H,32,36)/t25?,26-/m0/s1
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n/an/a 15n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Concentration required to inhibit the activity of Angiotensin I converting enzyme by 50%


J Med Chem 24: 964-9 (1982)


Article DOI: 10.1021/jm00140a010
BindingDB Entry DOI: 10.7270/Q2959J4Z
More data for this
Ligand-Target Pair
ACEI-ACE2


(Homo sapiens (Human))
BDBM50027133
PNG
(1-{4-Oxo-6-phenyl-5-[(tetrahydro-furan-2-carbonyl)...)
Show SMILES OC(=O)[C@@H]1CCCN1C(=O)CCC(=O)C(Cc1ccccc1)NC(=O)C1CCCO1
Show InChI InChI=1S/C22H28N2O6/c25-18(10-11-20(26)24-12-4-8-17(24)22(28)29)16(14-15-6-2-1-3-7-15)23-21(27)19-9-5-13-30-19/h1-3,6-7,16-17,19H,4-5,8-14H2,(H,23,27)(H,28,29)/t16?,17-,19?/m0/s1
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n/an/a 20n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Concentration required to inhibit the activity of Angiotensin I converting enzyme by 50%


J Med Chem 24: 964-9 (1982)


Article DOI: 10.1021/jm00140a010
BindingDB Entry DOI: 10.7270/Q2959J4Z
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50016034
PNG
((4-{3-[1-(4-Aminomethyl-benzylcarbamoyl)-3-methyl-...)
Show SMILES CC(C)C[C@H](NC(=O)C[C@@H](O)C(CC1CCCCC1)NC(=O)CCC(O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccc(CN)cc1
Show InChI InChI=1S/C42H65N5O7/c1-28(2)22-35(40(52)44-27-32-18-16-31(26-43)17-19-32)46-39(51)25-37(49)34(24-30-14-10-7-11-15-30)45-38(50)21-20-36(48)33(23-29-12-8-6-9-13-29)47-41(53)54-42(3,4)5/h6,8-9,12-13,16-19,28,30,33-37,48-49H,7,10-11,14-15,20-27,43H2,1-5H3,(H,44,52)(H,45,50)(H,46,51)(H,47,53)/t33-,34?,35-,36?,37+/m0/s1
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n/an/a 22n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibitory activity against human renin


J Med Chem 33: 838-45 (1990)


Article DOI: 10.1021/jm00164a058
BindingDB Entry DOI: 10.7270/Q2T152M6
More data for this
Ligand-Target Pair
ACEI-ACE2


(Homo sapiens (Human))
BDBM50027152
PNG
(2-(5-Benzoylamino-4-oxo-6-phenyl-hexanoylamino)-3-...)
Show SMILES OC(=O)[C@@H](Cc1ccccc1)NC(=O)CCC(=O)C(Cc1ccccc1)NC(=O)c1ccccc1
Show InChI InChI=1S/C28H28N2O5/c31-25(16-17-26(32)29-24(28(34)35)19-21-12-6-2-7-13-21)23(18-20-10-4-1-5-11-20)30-27(33)22-14-8-3-9-15-22/h1-15,23-24H,16-19H2,(H,29,32)(H,30,33)(H,34,35)/t23?,24-/m1/s1
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n/an/a 28n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Concentration required to inhibit the activity of Angiotensin I converting enzyme by 50%


J Med Chem 24: 964-9 (1982)


Article DOI: 10.1021/jm00140a010
BindingDB Entry DOI: 10.7270/Q2959J4Z
More data for this
Ligand-Target Pair
ACEI-ACE2


(Homo sapiens (Human))
BDBM50027153
PNG
(1-(6-Benzoylamino-5-oxo-7-phenyl-heptanoyl)-pyrrol...)
Show SMILES OC(=O)[C@@H]1CCCN1C(=O)CCCC(=O)C(Cc1ccccc1)NC(=O)c1ccccc1
Show InChI InChI=1S/C25H28N2O5/c28-22(14-7-15-23(29)27-16-8-13-21(27)25(31)32)20(17-18-9-3-1-4-10-18)26-24(30)19-11-5-2-6-12-19/h1-6,9-12,20-21H,7-8,13-17H2,(H,26,30)(H,31,32)/t20?,21-/m0/s1
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n/an/a 42n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Concentration required to inhibit the activity of Angiotensin I converting enzyme by 50%


J Med Chem 24: 964-9 (1982)


Article DOI: 10.1021/jm00140a010
BindingDB Entry DOI: 10.7270/Q2959J4Z
More data for this
Ligand-Target Pair
ACEI-ACE2


(Homo sapiens (Human))
BDBM50027150
PNG
(1-[5-(2-Methyl-benzoylamino)-4-oxo-6-phenyl-hexano...)
Show SMILES Cc1ccccc1C(=O)NC(Cc1ccccc1)C(=O)CCC(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C25H28N2O5/c1-17-8-5-6-11-19(17)24(30)26-20(16-18-9-3-2-4-10-18)22(28)13-14-23(29)27-15-7-12-21(27)25(31)32/h2-6,8-11,20-21H,7,12-16H2,1H3,(H,26,30)(H,31,32)/t20?,21-/m0/s1
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n/an/a 46n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Concentration required to inhibit the activity of Angiotensin I converting enzyme by 50%


J Med Chem 24: 964-9 (1982)


Article DOI: 10.1021/jm00140a010
BindingDB Entry DOI: 10.7270/Q2959J4Z
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50016025
PNG
(CHEMBL354821 | {1-Benzyl-4-[3-(1-benzylcarbamoyl-3...)
Show SMILES CC(C)C[C@H](NC(=O)C[C@@H](O)C(CC1CCCCC1)NC(=O)CCC(O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccc1
Show InChI InChI=1S/C41H62N4O7/c1-28(2)23-34(39(50)42-27-31-19-13-8-14-20-31)44-38(49)26-36(47)33(25-30-17-11-7-12-18-30)43-37(48)22-21-35(46)32(24-29-15-9-6-10-16-29)45-40(51)52-41(3,4)5/h6,8-10,13-16,19-20,28,30,32-36,46-47H,7,11-12,17-18,21-27H2,1-5H3,(H,42,50)(H,43,48)(H,44,49)(H,45,51)/t32-,33?,34-,35?,36+/m0/s1
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n/an/a 61n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibitory activity against human renin


J Med Chem 33: 838-45 (1990)


Article DOI: 10.1021/jm00164a058
BindingDB Entry DOI: 10.7270/Q2T152M6
More data for this
Ligand-Target Pair
ACEI-ACE2


(Homo sapiens (Human))
BDBM50027148
PNG
(1-(5-Benzoylamino-4-oxo-6-phenyl-hexanoyl)-pyrroli...)
Show SMILES COC(=O)[C@@H]1CCCN1C(=O)CCC(=O)C(Cc1ccccc1)NC(=O)c1ccccc1
Show InChI InChI=1S/C25H28N2O5/c1-32-25(31)21-13-8-16-27(21)23(29)15-14-22(28)20(17-18-9-4-2-5-10-18)26-24(30)19-11-6-3-7-12-19/h2-7,9-12,20-21H,8,13-17H2,1H3,(H,26,30)/t20?,21-/m0/s1
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n/an/a 82n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Concentration required to inhibit the activity of Angiotensin I converting enzyme by 50%


J Med Chem 24: 964-9 (1982)


Article DOI: 10.1021/jm00140a010
BindingDB Entry DOI: 10.7270/Q2959J4Z
More data for this
Ligand-Target Pair
ACEI-ACE2


(Homo sapiens (Human))
BDBM50027140
PNG
(1-[5-Benzoylamino-6-(4-benzyloxy-phenyl)-4-oxo-hex...)
Show SMILES O=C(CCC(=O)N1CCC[C@H]1C(=O)OCc1ccccc1)C(Cc1ccc(OCc2ccccc2)cc1)NC(=O)c1ccccc1
Show InChI InChI=1S/C38H38N2O6/c41-35(22-23-36(42)40-24-10-17-34(40)38(44)46-27-30-13-6-2-7-14-30)33(39-37(43)31-15-8-3-9-16-31)25-28-18-20-32(21-19-28)45-26-29-11-4-1-5-12-29/h1-9,11-16,18-21,33-34H,10,17,22-27H2,(H,39,43)/t33?,34-/m0/s1
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n/an/a 86n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Concentration required to inhibit the activity of Angiotensin I converting enzyme by 50%


J Med Chem 24: 964-9 (1982)


Article DOI: 10.1021/jm00140a010
BindingDB Entry DOI: 10.7270/Q2959J4Z
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50016046
PNG
(CHEMBL167426 | {1-Benzyl-4-[3-(1-benzylcarbamoyl-3...)
Show SMILES CC(C)C[C@H](NC(=O)C[C@@H](O)C(CC1CCCCC1)NC(=O)\C=C\C(O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccc1
Show InChI InChI=1S/C41H60N4O7/c1-28(2)23-34(39(50)42-27-31-19-13-8-14-20-31)44-38(49)26-36(47)33(25-30-17-11-7-12-18-30)43-37(48)22-21-35(46)32(24-29-15-9-6-10-16-29)45-40(51)52-41(3,4)5/h6,8-10,13-16,19-22,28,30,32-36,46-47H,7,11-12,17-18,23-27H2,1-5H3,(H,42,50)(H,43,48)(H,44,49)(H,45,51)/b22-21+/t32-,33?,34-,35?,36+/m0/s1
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n/an/a 90n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibitory activity against human renin


J Med Chem 33: 838-45 (1990)


Article DOI: 10.1021/jm00164a058
BindingDB Entry DOI: 10.7270/Q2T152M6
More data for this
Ligand-Target Pair
ACEI-ACE2


(Homo sapiens (Human))
BDBM50027134
PNG
(1-(5-Benzoylamino-4-oxo-6-phenyl-hexanoyl)-pyrroli...)
Show SMILES NC(=O)[C@@H]1CCCN1C(=O)CCC(=O)C(Cc1ccccc1)NC(=O)c1ccccc1
Show InChI InChI=1S/C24H27N3O4/c25-23(30)20-12-7-15-27(20)22(29)14-13-21(28)19(16-17-8-3-1-4-9-17)26-24(31)18-10-5-2-6-11-18/h1-6,8-11,19-20H,7,12-16H2,(H2,25,30)(H,26,31)/t19?,20-/m0/s1
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n/an/a 150n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Concentration required to inhibit the activity of Angiotensin I converting enzyme by 50%


J Med Chem 24: 964-9 (1982)


Article DOI: 10.1021/jm00140a010
BindingDB Entry DOI: 10.7270/Q2959J4Z
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50016026
PNG
(CHEMBL424543 | [1-(1-{1-[2-(1-Benzylcarbamoyl-3-me...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)NCc1ccccc1
Show InChI InChI=1S/C44H61N5O7/c1-29(2)23-34(38(50)27-39(51)46-35(24-30(3)4)40(52)45-28-33-21-15-10-16-22-33)47-41(53)36(25-31-17-11-8-12-18-31)48-42(54)37(26-32-19-13-9-14-20-32)49-43(55)56-44(5,6)7/h8-22,29-30,34-38,50H,23-28H2,1-7H3,(H,45,52)(H,46,51)(H,47,53)(H,48,54)(H,49,55)/t34-,35-,36-,37-,38?/m0/s1
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n/an/a 150n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibitory activity against human renin


J Med Chem 33: 838-45 (1990)


Article DOI: 10.1021/jm00164a058
BindingDB Entry DOI: 10.7270/Q2T152M6
More data for this
Ligand-Target Pair
ACEI-ACE2


(Homo sapiens (Human))
BDBM50027149
PNG
(2-(5-Benzoylamino-4-oxo-6-phenyl-hexanoylamino)-3-...)
Show SMILES O=C(CCC(=O)C(Cc1ccccc1)NC(=O)c1ccccc1)NC(Cc1ccccc1)C(=O)OCc1ccccc1
Show InChI InChI=1S/C35H34N2O5/c38-32(30(23-26-13-5-1-6-14-26)37-34(40)29-19-11-4-12-20-29)21-22-33(39)36-31(24-27-15-7-2-8-16-27)35(41)42-25-28-17-9-3-10-18-28/h1-20,30-31H,21-25H2,(H,36,39)(H,37,40)
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n/an/a 180n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Concentration required to inhibit the activity of Angiotensin I converting enzyme by 50%


J Med Chem 24: 964-9 (1982)


Article DOI: 10.1021/jm00140a010
BindingDB Entry DOI: 10.7270/Q2959J4Z
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50016055
PNG
(CHEMBL354766 | {1-Benzyl-2-[1-[3-(1-benzylcarbamoy...)
Show SMILES CC(C)C[C@H](NC(=O)C[C@@H](O)C(CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccc1
Show InChI InChI=1S/C44H65N7O6/c1-30(2)21-38(41(54)47-26-33-19-13-8-14-20-33)50-40(53)25-39(52)36(23-32-17-11-7-12-18-32)51-42(55)37(24-34-27-45-29-48-34)46-28-35(22-31-15-9-6-10-16-31)49-43(56)57-44(3,4)5/h6,8-10,13-16,19-20,27,29-30,32,35-39,46,52H,7,11-12,17-18,21-26,28H2,1-5H3,(H,45,48)(H,47,54)(H,49,56)(H,50,53)(H,51,55)/t35-,36?,37-,38-,39+/m0/s1
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n/an/a 200n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibitory activity against human renin


J Med Chem 33: 838-45 (1990)


Article DOI: 10.1021/jm00164a058
BindingDB Entry DOI: 10.7270/Q2T152M6
More data for this
Ligand-Target Pair
ACEI-ACE2


(Homo sapiens (Human))
BDBM50027145
PNG
(1-(5-Benzyloxycarbonylamino-4-oxo-6-phenyl-hexanoy...)
Show SMILES OC(=O)[C@@H]1CCCN1C(=O)CCC(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C25H28N2O6/c28-22(13-14-23(29)27-15-7-12-21(27)24(30)31)20(16-18-8-3-1-4-9-18)26-25(32)33-17-19-10-5-2-6-11-19/h1-6,8-11,20-21H,7,12-17H2,(H,26,32)(H,30,31)/t20?,21-/m0/s1
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n/an/a 240n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Concentration required to inhibit the activity of Angiotensin I converting enzyme by 50%


J Med Chem 24: 964-9 (1982)


Article DOI: 10.1021/jm00140a010
BindingDB Entry DOI: 10.7270/Q2959J4Z
More data for this
Ligand-Target Pair
ACEI-ACE2


(Homo sapiens (Human))
BDBM50027151
PNG
(1-(5-Benzoylamino-4-oxo-hexanoyl)-pyrrolidine-2-ca...)
Show SMILES CC(NC(=O)c1ccccc1)C(=O)CCC(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C18H22N2O5/c1-12(19-17(23)13-6-3-2-4-7-13)15(21)9-10-16(22)20-11-5-8-14(20)18(24)25/h2-4,6-7,12,14H,5,8-11H2,1H3,(H,19,23)(H,24,25)/t12?,14-/m0/s1
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n/an/a 300n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Concentration required to inhibit the activity of Angiotensin I converting enzyme by 50%


J Med Chem 24: 964-9 (1982)


Article DOI: 10.1021/jm00140a010
BindingDB Entry DOI: 10.7270/Q2959J4Z
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50016042
PNG
(CHEMBL167218 | {1-[3-({3-[1-(3-Aminomethyl-benzylc...)
Show SMILES CC(C)C[C@H](NC(=O)C[C@@H](O)C(CC1CCCCC1)NC(=O)CC1OC1[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1cccc(CN)c1
Show InChI InChI=1S/C42H63N5O7/c1-27(2)19-34(40(51)44-26-31-18-12-17-30(20-31)25-43)46-37(49)23-35(48)32(21-28-13-8-6-9-14-28)45-38(50)24-36-39(53-36)33(22-29-15-10-7-11-16-29)47-41(52)54-42(3,4)5/h7,10-12,15-18,20,27-28,32-36,39,48H,6,8-9,13-14,19,21-26,43H2,1-5H3,(H,44,51)(H,45,50)(H,46,49)(H,47,52)/t32?,33-,34-,35+,36?,39?/m0/s1
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n/an/a 320n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibitory activity against human renin


J Med Chem 33: 838-45 (1990)


Article DOI: 10.1021/jm00164a058
BindingDB Entry DOI: 10.7270/Q2T152M6
More data for this
Ligand-Target Pair
ACEI-ACE2


(Homo sapiens (Human))
BDBM50027143
PNG
(1-(5-Acetylamino-4-oxo-6-phenyl-hexanoyl)-pyrrolid...)
Show SMILES CC(=O)NC(Cc1ccccc1)C(=O)CCC(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C19H24N2O5/c1-13(22)20-15(12-14-6-3-2-4-7-14)17(23)9-10-18(24)21-11-5-8-16(21)19(25)26/h2-4,6-7,15-16H,5,8-12H2,1H3,(H,20,22)(H,25,26)/t15?,16-/m0/s1
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n/an/a 330n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Concentration required to inhibit the activity of Angiotensin I converting enzyme by 50%


J Med Chem 24: 964-9 (1982)


Article DOI: 10.1021/jm00140a010
BindingDB Entry DOI: 10.7270/Q2959J4Z
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50016067
PNG
(CHEMBL435266 | [1-Benzyl-4-(3-{1-[4-(benzyloxycarb...)
Show SMILES CC(C)C[C@H](NC(=O)C[C@@H](O)C(CC1CCCCC1)NC(=O)\C=C\C(O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccc(CNC(=O)OCc2ccccc2)cc1
Show InChI InChI=1S/C50H69N5O9/c1-34(2)27-42(47(60)51-31-37-21-23-38(24-22-37)32-52-48(61)63-33-39-19-13-8-14-20-39)54-46(59)30-44(57)41(29-36-17-11-7-12-18-36)53-45(58)26-25-43(56)40(28-35-15-9-6-10-16-35)55-49(62)64-50(3,4)5/h6,8-10,13-16,19-26,34,36,40-44,56-57H,7,11-12,17-18,27-33H2,1-5H3,(H,51,60)(H,52,61)(H,53,58)(H,54,59)(H,55,62)/b26-25+/t40-,41?,42-,43?,44+/m0/s1
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n/an/a 470n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibitory activity against human renin


J Med Chem 33: 838-45 (1990)


Article DOI: 10.1021/jm00164a058
BindingDB Entry DOI: 10.7270/Q2T152M6
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50016032
PNG
(CHEMBL353204 | [1-(3-{[3-(1-Benzylcarbamoyl-3-meth...)
Show SMILES CC(C)C[C@H](NC(=O)C[C@@H](O)C(CC1CCCCC1)NC(=O)CC1OC1[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccc1
Show InChI InChI=1S/C41H60N4O7/c1-27(2)21-33(39(49)42-26-30-19-13-8-14-20-30)44-36(47)24-34(46)31(22-28-15-9-6-10-16-28)43-37(48)25-35-38(51-35)32(23-29-17-11-7-12-18-29)45-40(50)52-41(3,4)5/h7-8,11-14,17-20,27-28,31-35,38,46H,6,9-10,15-16,21-26H2,1-5H3,(H,42,49)(H,43,48)(H,44,47)(H,45,50)/t31?,32-,33-,34+,35?,38?/m0/s1
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n/an/a 530n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibitory activity against human renin


J Med Chem 33: 838-45 (1990)


Article DOI: 10.1021/jm00164a058
BindingDB Entry DOI: 10.7270/Q2T152M6
More data for this
Ligand-Target Pair
ACEI-ACE2


(Homo sapiens (Human))
BDBM50027138
PNG
(1-(5-Benzoylamino-4-oxo-6-phenyl-hexanoyl)-4-hydro...)
Show SMILES OC1C[C@H](N(C1)C(=O)CCC(=O)C(Cc1ccccc1)NC(=O)c1ccccc1)C(O)=O
Show InChI InChI=1S/C24H26N2O6/c27-18-14-20(24(31)32)26(15-18)22(29)12-11-21(28)19(13-16-7-3-1-4-8-16)25-23(30)17-9-5-2-6-10-17/h1-10,18-20,27H,11-15H2,(H,25,30)(H,31,32)/t18?,19?,20-/m0/s1
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n/an/a 540n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Concentration required to inhibit the activity of Angiotensin I converting enzyme by 50%


J Med Chem 24: 964-9 (1982)


Article DOI: 10.1021/jm00140a010
BindingDB Entry DOI: 10.7270/Q2959J4Z
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50016037
PNG
((4-{3-[1-(3-Aminomethyl-benzylcarbamoyl)-3-methyl-...)
Show SMILES CC(C)C[C@H](NC(=O)C[C@@H](O)C(CC1CCCCC1)NC(=O)CCC[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1cccc(CN)c1
Show InChI InChI=1S/C42H65N5O6/c1-29(2)22-36(40(51)44-28-33-19-12-18-32(23-33)27-43)47-39(50)26-37(48)35(25-31-16-10-7-11-17-31)46-38(49)21-13-20-34(24-30-14-8-6-9-15-30)45-41(52)53-42(3,4)5/h6,8-9,12,14-15,18-19,23,29,31,34-37,48H,7,10-11,13,16-17,20-22,24-28,43H2,1-5H3,(H,44,51)(H,45,52)(H,46,49)(H,47,50)/t34-,35?,36+,37-/m1/s1
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n/an/a 630n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibitory activity against human renin


J Med Chem 33: 838-45 (1990)


Article DOI: 10.1021/jm00164a058
BindingDB Entry DOI: 10.7270/Q2T152M6
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50016047
PNG
((1-Benzyl-4-{1-[2-(1-benzylcarbamoyl-3-methyl-buty...)
Show SMILES CC(C)C[C@H](NC(=O)CCC(O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)NCc1ccccc1
Show InChI InChI=1S/C38H58N4O7/c1-25(2)20-29(33(44)23-35(46)41-31(21-26(3)4)36(47)39-24-28-16-12-9-13-17-28)40-34(45)19-18-32(43)30(22-27-14-10-8-11-15-27)42-37(48)49-38(5,6)7/h8-17,25-26,29-33,43-44H,18-24H2,1-7H3,(H,39,47)(H,40,45)(H,41,46)(H,42,48)/t29-,30-,31-,32?,33?/m0/s1
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n/an/a 640n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibitory activity against human renin


J Med Chem 33: 838-45 (1990)


Article DOI: 10.1021/jm00164a058
BindingDB Entry DOI: 10.7270/Q2T152M6
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50016045
PNG
(CHEMBL168378 | [1-Benzyl-4-{1-[2-(1-benzylcarbamoy...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](CC(O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)Cc1cnc[nH]1)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)NCc1ccccc1
Show InChI InChI=1S/C42H62N6O7/c1-27(2)18-33(37(50)23-38(51)46-35(19-28(3)4)40(53)44-24-30-16-12-9-13-17-30)47-39(52)31(21-32-25-43-26-45-32)22-36(49)34(20-29-14-10-8-11-15-29)48-41(54)55-42(5,6)7/h8-17,25-28,31,33-37,49-50H,18-24H2,1-7H3,(H,43,45)(H,44,53)(H,46,51)(H,47,52)(H,48,54)/t31-,33+,34+,35+,36?,37?/m1/s1
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n/an/a 780n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibitory activity against human renin


J Med Chem 33: 838-45 (1990)


Article DOI: 10.1021/jm00164a058
BindingDB Entry DOI: 10.7270/Q2T152M6
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50016036
PNG
(CHEMBL167930 | {1-[({1-[2-(1-Benzylcarbamoyl-3-met...)
Show SMILES CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)NCc1ccccc1
Show InChI InChI=1S/C37H55N5O7/c1-24(2)18-28(31(43)21-32(44)41-29(19-25(3)4)34(46)38-22-27-16-12-9-13-17-27)40-33(45)23-39-35(47)30(20-26-14-10-8-11-15-26)42-36(48)49-37(5,6)7/h8-17,24-25,28-31,43H,18-23H2,1-7H3,(H,38,46)(H,39,47)(H,40,45)(H,41,44)(H,42,48)/t28-,29-,30-,31?/m0/s1
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n/an/a 1.10E+3n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
The compound was tested in vitro for inhibitory activity against Renin in monkey plasma


J Med Chem 33: 838-45 (1990)


Article DOI: 10.1021/jm00164a058
BindingDB Entry DOI: 10.7270/Q2T152M6
More data for this
Ligand-Target Pair
ACEI-ACE2


(Homo sapiens (Human))
BDBM50027137
PNG
(1-(5-Benzoylamino-4-hydroxyimino-6-phenyl-hexanoyl...)
Show SMILES ONC(CCC(=O)N1CCC[C@H]1C(O)=O)=C(Cc1ccccc1)NC(=O)c1ccccc1
Show InChI InChI=1S/C24H27N3O5/c28-22(27-15-7-12-21(27)24(30)31)14-13-19(26-32)20(16-17-8-3-1-4-9-17)25-23(29)18-10-5-2-6-11-18/h1-6,8-11,21,26,32H,7,12-16H2,(H,25,29)(H,30,31)/t21-/m0/s1
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n/an/a 1.20E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Concentration required to inhibit the activity of Angiotensin I converting enzyme by 50%


J Med Chem 24: 964-9 (1982)


Article DOI: 10.1021/jm00140a010
BindingDB Entry DOI: 10.7270/Q2959J4Z
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50016050
PNG
(CHEMBL352937 | {1-[3-({1-[2-(1-Benzylcarbamoyl-3-m...)
Show SMILES CC(C)C[C@H](NC(=O)CC1OC1[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)NCc1ccccc1
Show InChI InChI=1S/C38H56N4O7/c1-24(2)18-28(31(43)21-33(44)41-30(19-25(3)4)36(46)39-23-27-16-12-9-13-17-27)40-34(45)22-32-35(48-32)29(20-26-14-10-8-11-15-26)42-37(47)49-38(5,6)7/h8-17,24-25,28-32,35,43H,18-23H2,1-7H3,(H,39,46)(H,40,45)(H,41,44)(H,42,47)/t28-,29-,30-,31?,32?,35?/m0/s1
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n/an/a 1.20E+3n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibitory activity against human renin


J Med Chem 33: 838-45 (1990)


Article DOI: 10.1021/jm00164a058
BindingDB Entry DOI: 10.7270/Q2T152M6
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50016040
PNG
(CHEMBL435076 | {1-Benzyl-4-[3-(1-benzylcarbamoyl-3...)
Show SMILES CC(C)C[C@H](NC(=O)C[C@@H](O)C(CC1CCCCC1)NC(=O)C\C=C\[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccc1
Show InChI InChI=1S/C41H60N4O6/c1-29(2)24-35(39(49)42-28-32-20-13-8-14-21-32)45-38(48)27-36(46)34(26-31-18-11-7-12-19-31)44-37(47)23-15-22-33(25-30-16-9-6-10-17-30)43-40(50)51-41(3,4)5/h6,8-10,13-17,20-22,29,31,33-36,46H,7,11-12,18-19,23-28H2,1-5H3,(H,42,49)(H,43,50)(H,44,47)(H,45,48)/b22-15+/t33-,34?,35+,36-/m1/s1
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n/an/a 1.30E+3n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibitory activity against human renin


J Med Chem 33: 838-45 (1990)


Article DOI: 10.1021/jm00164a058
BindingDB Entry DOI: 10.7270/Q2T152M6
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50016066
PNG
((1-Benzyl-4-{1-[2-(1-benzylcarbamoyl-3-methyl-buty...)
Show SMILES CC(C)C[C@H](NC(=O)CC(O)C(O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)NCc1ccccc1
Show InChI InChI=1S/C38H58N4O8/c1-24(2)18-28(31(43)21-33(45)41-30(19-25(3)4)36(48)39-23-27-16-12-9-13-17-27)40-34(46)22-32(44)35(47)29(20-26-14-10-8-11-15-26)42-37(49)50-38(5,6)7/h8-17,24-25,28-32,35,43-44,47H,18-23H2,1-7H3,(H,39,48)(H,40,46)(H,41,45)(H,42,49)/t28-,29-,30-,31?,32?,35?/m0/s1
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n/an/a 1.40E+3n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibitory activity against human renin


J Med Chem 33: 838-45 (1990)


Article DOI: 10.1021/jm00164a058
BindingDB Entry DOI: 10.7270/Q2T152M6
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50016022
PNG
(3-Hydroxy-6-methyl-4-{2-[2-(3-methyl-butyrylamino)...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)S(=O)(=O)C[C@H](Cc1ccccc1)NC(=O)CC(C)C)C(O)CC(=O)NCc1ccccc1
Show InChI InChI=1S/C49H71N5O9S/c1-32(2)23-40(42(55)28-45(57)50-30-38-21-15-10-16-22-38)53-48(60)35(7)51-47(59)29-43(56)41(24-33(3)4)54-49(61)44(27-37-19-13-9-14-20-37)64(62,63)31-39(52-46(58)25-34(5)6)26-36-17-11-8-12-18-36/h8-22,32-35,39-44,55-56H,23-31H2,1-7H3,(H,50,57)(H,51,59)(H,52,58)(H,53,60)(H,54,61)/t35-,39-,40-,41-,42?,43?,44-/m0/s1
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n/an/a 1.50E+3n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibitory activity against human renin


J Med Chem 33: 838-45 (1990)


Article DOI: 10.1021/jm00164a058
BindingDB Entry DOI: 10.7270/Q2T152M6
More data for this
Ligand-Target Pair
ACEI-ACE2


(Homo sapiens (Human))
BDBM50027139
PNG
(1-[5-(2-Methyl-benzoylamino)-4-oxo-6-phenyl-hexano...)
Show SMILES Cc1ccccc1C(=O)NC(Cc1ccccc1)C(=O)CCC(=O)N1CCC[C@H]1C(=O)OCc1ccccc1
Show InChI InChI=1S/C32H34N2O5/c1-23-11-8-9-16-26(23)31(37)33-27(21-24-12-4-2-5-13-24)29(35)18-19-30(36)34-20-10-17-28(34)32(38)39-22-25-14-6-3-7-15-25/h2-9,11-16,27-28H,10,17-22H2,1H3,(H,33,37)/t27?,28-/m0/s1
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n/an/a 1.60E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Concentration required to inhibit the activity of Angiotensin I converting enzyme by 50%


J Med Chem 24: 964-9 (1982)


Article DOI: 10.1021/jm00140a010
BindingDB Entry DOI: 10.7270/Q2959J4Z
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50016024
PNG
(3-Hydroxy-6-methyl-4-{2-[2-(3-methyl-butyrylamino)...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)S(=O)C[C@H](Cc1ccccc1)NC(=O)CC(C)C)C(O)CC(=O)NCc1ccccc1
Show InChI InChI=1S/C49H71N5O8S/c1-32(2)23-40(42(55)28-45(57)50-30-38-21-15-10-16-22-38)53-48(60)35(7)51-47(59)29-43(56)41(24-33(3)4)54-49(61)44(27-37-19-13-9-14-20-37)63(62)31-39(52-46(58)25-34(5)6)26-36-17-11-8-12-18-36/h8-22,32-35,39-44,55-56H,23-31H2,1-7H3,(H,50,57)(H,51,59)(H,52,58)(H,53,60)(H,54,61)/t35-,39-,40-,41-,42?,43?,44-,63?/m0/s1
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n/an/a 2.00E+3n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibitory activity against human renin


J Med Chem 33: 838-45 (1990)


Article DOI: 10.1021/jm00164a058
BindingDB Entry DOI: 10.7270/Q2T152M6
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50016064
PNG
((1-Benzyl-4-{1-[2-(1-benzylcarbamoyl-3-methyl-buty...)
Show SMILES CC(C)C[C@H](NC(=O)\C=C\C(O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)NCc1ccccc1
Show InChI InChI=1S/C38H56N4O7/c1-25(2)20-29(33(44)23-35(46)41-31(21-26(3)4)36(47)39-24-28-16-12-9-13-17-28)40-34(45)19-18-32(43)30(22-27-14-10-8-11-15-27)42-37(48)49-38(5,6)7/h8-19,25-26,29-33,43-44H,20-24H2,1-7H3,(H,39,47)(H,40,45)(H,41,46)(H,42,48)/b19-18+/t29-,30-,31-,32?,33?/m0/s1
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n/an/a 2.10E+3n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibitory activity against human renin


J Med Chem 33: 838-45 (1990)


Article DOI: 10.1021/jm00164a058
BindingDB Entry DOI: 10.7270/Q2T152M6
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50016048
PNG
((1-Benzyl-4-{1-[2-(1-benzylcarbamoyl-3-methyl-buty...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](CC(O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)Cc1ccccc1)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)NCc1ccccc1
Show InChI InChI=1S/C48H62N4O7/c1-33(2)25-40(44(54)30-45(55)50-42(26-34(3)4)47(57)49-31-37-21-13-7-14-22-37)51-46(56)39(27-35-17-9-5-10-18-35)29-43(53)41(28-36-19-11-6-12-20-36)52-48(58)59-32-38-23-15-8-16-24-38/h5-24,33-34,39-44,53-54H,25-32H2,1-4H3,(H,49,57)(H,50,55)(H,51,56)(H,52,58)/t39-,40+,41+,42+,43?,44?/m1/s1
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n/an/a 3.70E+3n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibitory activity against human renin


J Med Chem 33: 838-45 (1990)


Article DOI: 10.1021/jm00164a058
BindingDB Entry DOI: 10.7270/Q2T152M6
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50016059
PNG
((4-{1-[2-(1-Benzylcarbamoyl-3-methyl-butylcarbamoy...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(C)C)CC(O)[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)NCc1ccccc1
Show InChI InChI=1S/C42H72N4O7/c1-27(2)20-32(24-36(47)34(23-30-16-12-10-13-17-30)46-41(52)53-42(7,8)9)39(50)45-33(21-28(3)4)37(48)25-38(49)44-35(22-29(5)6)40(51)43-26-31-18-14-11-15-19-31/h11,14-15,18-19,27-30,32-37,47-48H,10,12-13,16-17,20-26H2,1-9H3,(H,43,51)(H,44,49)(H,45,50)(H,46,52)/t32-,33+,34+,35+,36?,37?/m1/s1
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n/an/a 3.80E+3n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibitory activity against human renin


J Med Chem 33: 838-45 (1990)


Article DOI: 10.1021/jm00164a058
BindingDB Entry DOI: 10.7270/Q2T152M6
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50016021
PNG
(CHEMBL354767 | {1-Benzyl-2-[1-[1-benzyl-3-(1-benzy...)
Show SMILES CC(C)C[C@H](NC(=O)C[C@@H](O)C(Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccc1
Show InChI InChI=1S/C44H59N7O6/c1-30(2)21-38(41(54)47-26-33-19-13-8-14-20-33)50-40(53)25-39(52)36(23-32-17-11-7-12-18-32)51-42(55)37(24-34-27-45-29-48-34)46-28-35(22-31-15-9-6-10-16-31)49-43(56)57-44(3,4)5/h6-20,27,29-30,35-39,46,52H,21-26,28H2,1-5H3,(H,45,48)(H,47,54)(H,49,56)(H,50,53)(H,51,55)/t35-,36?,37-,38-,39+/m0/s1
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n/an/a 3.80E+3n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibitory activity against human renin


J Med Chem 33: 838-45 (1990)


Article DOI: 10.1021/jm00164a058
BindingDB Entry DOI: 10.7270/Q2T152M6
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50016056
PNG
(CHEMBL168261 | {1-Benzyl-2-[1-{1-[2-(1-benzylcarba...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)NCc1ccccc1
Show InChI InChI=1S/C41H61N7O6/c1-27(2)18-33(36(49)22-37(50)47-35(19-28(3)4)38(51)44-23-30-16-12-9-13-17-30)48-39(52)34(21-31-24-42-26-45-31)43-25-32(20-29-14-10-8-11-15-29)46-40(53)54-41(5,6)7/h8-17,24,26-28,32-36,43,49H,18-23,25H2,1-7H3,(H,42,45)(H,44,51)(H,46,53)(H,47,50)(H,48,52)/t32-,33-,34-,35-,36?/m0/s1
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n/an/a 3.80E+3n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibitory activity against human renin


J Med Chem 33: 838-45 (1990)


Article DOI: 10.1021/jm00164a058
BindingDB Entry DOI: 10.7270/Q2T152M6
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50016044
PNG
((4-{1-[2-(1-Benzylcarbamoyl-3-methyl-butylcarbamoy...)
Show SMILES CC(C)C[C@H](NC(=O)CCC(O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)NCc1ccccc1
Show InChI InChI=1S/C38H58N4O7/c1-25(2)19-30(42-38(48)49-24-29-15-11-8-12-16-29)33(43)17-18-35(45)40-31(20-26(3)4)34(44)22-36(46)41-32(21-27(5)6)37(47)39-23-28-13-9-7-10-14-28/h7-16,25-27,30-34,43-44H,17-24H2,1-6H3,(H,39,47)(H,40,45)(H,41,46)(H,42,48)/t30-,31-,32-,33?,34?/m0/s1
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n/an/a 4.00E+3n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibitory activity against human renin


J Med Chem 33: 838-45 (1990)


Article DOI: 10.1021/jm00164a058
BindingDB Entry DOI: 10.7270/Q2T152M6
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50016058
PNG
(CHEMBL168712 | [1-Benzyl-2-(1-{1-[2-(1-benzylcarba...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)NCc1ccccc1
Show InChI InChI=1S/C44H63N5O6/c1-30(2)23-36(39(50)27-40(51)48-38(24-31(3)4)41(52)46-28-34-21-15-10-16-22-34)49-42(53)37(26-33-19-13-9-14-20-33)45-29-35(25-32-17-11-8-12-18-32)47-43(54)55-44(5,6)7/h8-22,30-31,35-39,45,50H,23-29H2,1-7H3,(H,46,52)(H,47,54)(H,48,51)(H,49,53)/t35-,36-,37-,38-,39?/m0/s1
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n/an/a 4.20E+3n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibitory activity against human renin


J Med Chem 33: 838-45 (1990)


Article DOI: 10.1021/jm00164a058
BindingDB Entry DOI: 10.7270/Q2T152M6
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50016039
PNG
(CHEMBL169818 | [1-(3-{[1-Benzyl-3-(1-benzylcarbamo...)
Show SMILES CC(C)C[C@H](NC(=O)C[C@@H](O)C(Cc1ccccc1)NC(=O)CC1OC1[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccc1
Show InChI InChI=1S/C41H54N4O7/c1-27(2)21-33(39(49)42-26-30-19-13-8-14-20-30)44-36(47)24-34(46)31(22-28-15-9-6-10-16-28)43-37(48)25-35-38(51-35)32(23-29-17-11-7-12-18-29)45-40(50)52-41(3,4)5/h6-20,27,31-35,38,46H,21-26H2,1-5H3,(H,42,49)(H,43,48)(H,44,47)(H,45,50)/t31?,32-,33-,34+,35?,38?/m0/s1
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n/an/a 4.40E+3n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibitory activity against human renin


J Med Chem 33: 838-45 (1990)


Article DOI: 10.1021/jm00164a058
BindingDB Entry DOI: 10.7270/Q2T152M6
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50016053
PNG
(CHEMBL169255 | [1-Benzyl-2-(1-{1-[2-(1-benzylcarba...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)S(=O)C[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)NCc1ccccc1
Show InChI InChI=1S/C44H62N4O7S/c1-30(2)23-36(38(49)27-40(50)47-37(24-31(3)4)41(51)45-28-34-21-15-10-16-22-34)48-42(52)39(26-33-19-13-9-14-20-33)56(54)29-35(25-32-17-11-8-12-18-32)46-43(53)55-44(5,6)7/h8-22,30-31,35-39,49H,23-29H2,1-7H3,(H,45,51)(H,46,53)(H,47,50)(H,48,52)/t35-,36-,37-,38?,39-,56?/m0/s1
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n/an/a 5.40E+3n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibitory activity against human renin


J Med Chem 33: 838-45 (1990)


Article DOI: 10.1021/jm00164a058
BindingDB Entry DOI: 10.7270/Q2T152M6
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50016068
PNG
((1-Benzyl-2-{1-[1-(2-{1-[1-(2-benzylcarbamoyl-1-hy...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)S(=O)C[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(O)CC(=O)NCc1ccccc1
Show InChI InChI=1S/C49H71N5O9S/c1-32(2)24-39(41(55)28-44(57)50-30-37-22-16-11-17-23-37)53-46(59)34(5)51-45(58)29-42(56)40(25-33(3)4)54-47(60)43(27-36-20-14-10-15-21-36)64(62)31-38(26-35-18-12-9-13-19-35)52-48(61)63-49(6,7)8/h9-23,32-34,38-43,55-56H,24-31H2,1-8H3,(H,50,57)(H,51,58)(H,52,61)(H,53,59)(H,54,60)/t34-,38-,39-,40-,41?,42?,43-,64?/m0/s1
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n/an/a 5.60E+3n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibitory activity against human renin


J Med Chem 33: 838-45 (1990)


Article DOI: 10.1021/jm00164a058
BindingDB Entry DOI: 10.7270/Q2T152M6
More data for this
Ligand-Target Pair
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