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PubMed code 9925736

Compile data set for download or QSAR
Found 16 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Angiotensin-converting enzyme


(Oryctolagus cuniculus)
BDBM50073120
PNG
((4S,6S,9aS)-6-((S)-2-Mercapto-3-phenyl-propionylam...)
Show SMILES OC(=O)[C@@H]1CCC[C@@H]2SCC[C@H](NC(=O)[C@@H](S)Cc3ccccc3)C(=O)N12 |r|
Show InChI InChI=1S/C19H24N2O4S2/c22-17(15(26)11-12-5-2-1-3-6-12)20-13-9-10-27-16-8-4-7-14(19(24)25)21(16)18(13)23/h1-3,5-6,13-16,26H,4,7-11H2,(H,20,22)(H,24,25)/t13-,14-,15-,16-/m0/s1
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n/an/a 5n/an/an/an/an/an/a



The Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Angiotensin I converting enzyme (ACE) isolated from rabbit lung extract using hippuryl-L-histidyl-L-leucine (HHL...


J Med Chem 42: 305-11 (1999)


Article DOI: 10.1021/jm980542f
BindingDB Entry DOI: 10.7270/Q2DV1J2V
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)
BDBM50073118
PNG
(CHEMBL319237 | [(S)-8-((S)-2-Mercapto-3-phenyl-pro...)
Show SMILES OC(=O)CN1C(=O)[C@H](CCCC11CCCC1)NC(=O)[C@@H](S)Cc1ccccc1
Show InChI InChI=1S/C21H28N2O4S/c24-18(25)14-23-20(27)16(9-6-12-21(23)10-4-5-11-21)22-19(26)17(28)13-15-7-2-1-3-8-15/h1-3,7-8,16-17,28H,4-6,9-14H2,(H,22,26)(H,24,25)/t16-,17-/m0/s1
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n/an/a 6n/an/an/an/an/an/a



The Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Angiotensin I converting enzyme (ACE) isolated from rabbit lung extract using hippuryl-L-histidyl-L-leucine (HHL...


J Med Chem 42: 305-11 (1999)


Article DOI: 10.1021/jm980542f
BindingDB Entry DOI: 10.7270/Q2DV1J2V
More data for this
Ligand-Target Pair
Neprilysin


(Rattus norvegicus (Rat))
BDBM50073120
PNG
((4S,6S,9aS)-6-((S)-2-Mercapto-3-phenyl-propionylam...)
Show SMILES OC(=O)[C@@H]1CCC[C@@H]2SCC[C@H](NC(=O)[C@@H](S)Cc3ccccc3)C(=O)N12 |r|
Show InChI InChI=1S/C19H24N2O4S2/c22-17(15(26)11-12-5-2-1-3-6-12)20-13-9-10-27-16-8-4-7-14(19(24)25)21(16)18(13)23/h1-3,5-6,13-16,26H,4,7-11H2,(H,20,22)(H,24,25)/t13-,14-,15-,16-/m0/s1
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n/an/a 8n/an/an/an/an/an/a



The Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against purified rat kidney neutral endopeptidase (NEP) using a fluorometric assay with dansyl-Gly-Phe-Arg as the substr...


J Med Chem 42: 305-11 (1999)


Article DOI: 10.1021/jm980542f
BindingDB Entry DOI: 10.7270/Q2DV1J2V
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Angiotensin-converting enzyme


(Oryctolagus cuniculus)
BDBM50048506
PNG
(CHEMBL104054 | [(3S,7S)-3-((S)-2-Mercapto-3-phenyl...)
Show SMILES C[C@H]1CCC[C@H](NC(=O)[C@@H](S)Cc2ccccc2)C(=O)N1CC(O)=O
Show InChI InChI=1S/C18H24N2O4S/c1-12-6-5-9-14(18(24)20(12)11-16(21)22)19-17(23)15(25)10-13-7-3-2-4-8-13/h2-4,7-8,12,14-15,25H,5-6,9-11H2,1H3,(H,19,23)(H,21,22)/t12-,14-,15-/m0/s1
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n/an/a 8.20n/an/an/an/an/an/a



The Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Angiotensin I converting enzyme (ACE) isolated from rabbit lung extract using hippuryl-L-histidyl-L-leucine (HHL...


J Med Chem 42: 305-11 (1999)


Article DOI: 10.1021/jm980542f
BindingDB Entry DOI: 10.7270/Q2DV1J2V
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)
BDBM50073121
PNG
(CHEMBL430484 | [(S)-6-((S)-2-Mercapto-3-phenyl-pro...)
Show SMILES OC(=O)CN1C(=O)[C@H](CCCC11CC1)NC(=O)[C@@H](S)Cc1ccccc1
Show InChI InChI=1S/C19H24N2O4S/c22-16(23)12-21-18(25)14(7-4-8-19(21)9-10-19)20-17(24)15(26)11-13-5-2-1-3-6-13/h1-3,5-6,14-15,26H,4,7-12H2,(H,20,24)(H,22,23)/t14-,15-/m0/s1
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n/an/a 9.60n/an/an/an/an/an/a



The Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Angiotensin I converting enzyme (ACE) isolated from rabbit lung extract using hippuryl-L-histidyl-L-leucine (HHL...


J Med Chem 42: 305-11 (1999)


Article DOI: 10.1021/jm980542f
BindingDB Entry DOI: 10.7270/Q2DV1J2V
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)
BDBM50073119
PNG
(CHEMBL107747 | Gemopatrilat | [(S)-6-((S)-2-Mercap...)
Show SMILES CC1(C)CCC[C@H](NC(=O)[C@@H](S)Cc2ccccc2)C(=O)N1CC(O)=O
Show InChI InChI=1S/C19H26N2O4S/c1-19(2)10-6-9-14(18(25)21(19)12-16(22)23)20-17(24)15(26)11-13-7-4-3-5-8-13/h3-5,7-8,14-15,26H,6,9-12H2,1-2H3,(H,20,24)(H,22,23)/t14-,15-/m0/s1
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n/an/a 12n/an/an/an/an/an/a



The Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Angiotensin I converting enzyme (ACE) isolated from rabbit lung extract using hippuryl-L-histidyl-L-leucine (HHL...


J Med Chem 42: 305-11 (1999)


Article DOI: 10.1021/jm980542f
BindingDB Entry DOI: 10.7270/Q2DV1J2V
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)
BDBM50048517
PNG
(CHEMBL318096 | [(3S,7R)-3-((S)-2-Mercapto-3-phenyl...)
Show SMILES C[C@@H]1CCC[C@H](NC(=O)[C@@H](S)Cc2ccccc2)C(=O)N1CC(O)=O
Show InChI InChI=1S/C18H24N2O4S/c1-12-6-5-9-14(18(24)20(12)11-16(21)22)19-17(23)15(25)10-13-7-3-2-4-8-13/h2-4,7-8,12,14-15,25H,5-6,9-11H2,1H3,(H,19,23)(H,21,22)/t12-,14+,15+/m1/s1
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n/an/a 16n/an/an/an/an/an/a



The Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Angiotensin I converting enzyme (ACE) isolated from rabbit lung extract using hippuryl-L-histidyl-L-leucine (HHL...


J Med Chem 42: 305-11 (1999)


Article DOI: 10.1021/jm980542f
BindingDB Entry DOI: 10.7270/Q2DV1J2V
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)
BDBM50048507
PNG
(CHEMBL299169 | [(S)-3-((S)-2-Mercapto-3-phenyl-pro...)
Show SMILES OC(=O)CN1CCCC[C@H](NC(=O)[C@@H](S)Cc2ccccc2)C1=O
Show InChI InChI=1S/C17H22N2O4S/c20-15(21)11-19-9-5-4-8-13(17(19)23)18-16(22)14(24)10-12-6-2-1-3-7-12/h1-3,6-7,13-14,24H,4-5,8-11H2,(H,18,22)(H,20,21)/t13-,14-/m0/s1
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n/an/a 22n/an/an/an/an/an/a



The Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Angiotensin I converting enzyme (ACE) isolated from rabbit lung extract using hippuryl-L-histidyl-L-leucine (HHL...


J Med Chem 42: 305-11 (1999)


Article DOI: 10.1021/jm980542f
BindingDB Entry DOI: 10.7270/Q2DV1J2V
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)
BDBM50073122
PNG
(CHEMBL107275 | [(S)-7-((S)-2-Mercapto-3-phenyl-pro...)
Show SMILES OC(=O)CN1C(=O)[C@H](CCCC11CCC1)NC(=O)[C@@H](S)Cc1ccccc1
Show InChI InChI=1S/C20H26N2O4S/c23-17(24)13-22-19(26)15(8-4-9-20(22)10-5-11-20)21-18(25)16(27)12-14-6-2-1-3-7-14/h1-3,6-7,15-16,27H,4-5,8-13H2,(H,21,25)(H,23,24)/t15-,16-/m0/s1
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n/an/a 29n/an/an/an/an/an/a



The Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Angiotensin I converting enzyme (ACE) isolated from rabbit lung extract using hippuryl-L-histidyl-L-leucine (HHL...


J Med Chem 42: 305-11 (1999)


Article DOI: 10.1021/jm980542f
BindingDB Entry DOI: 10.7270/Q2DV1J2V
More data for this
Ligand-Target Pair
Neprilysin


(Rattus norvegicus (Rat))
BDBM50048506
PNG
(CHEMBL104054 | [(3S,7S)-3-((S)-2-Mercapto-3-phenyl...)
Show SMILES C[C@H]1CCC[C@H](NC(=O)[C@@H](S)Cc2ccccc2)C(=O)N1CC(O)=O
Show InChI InChI=1S/C18H24N2O4S/c1-12-6-5-9-14(18(24)20(12)11-16(21)22)19-17(23)15(25)10-13-7-3-2-4-8-13/h2-4,7-8,12,14-15,25H,5-6,9-11H2,1H3,(H,19,23)(H,21,22)/t12-,14-,15-/m0/s1
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n/an/a 49n/an/an/an/an/an/a



The Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against purified rat kidney neutral endopeptidase (NEP) using a fluorometric assay with dansyl-Gly-Phe-Arg as the substr...


J Med Chem 42: 305-11 (1999)


Article DOI: 10.1021/jm980542f
BindingDB Entry DOI: 10.7270/Q2DV1J2V
More data for this
Ligand-Target Pair
Neprilysin


(Rattus norvegicus (Rat))
BDBM50073119
PNG
(CHEMBL107747 | Gemopatrilat | [(S)-6-((S)-2-Mercap...)
Show SMILES CC1(C)CCC[C@H](NC(=O)[C@@H](S)Cc2ccccc2)C(=O)N1CC(O)=O
Show InChI InChI=1S/C19H26N2O4S/c1-19(2)10-6-9-14(18(25)21(19)12-16(22)23)20-17(24)15(26)11-13-7-4-3-5-8-13/h3-5,7-8,14-15,26H,6,9-12H2,1-2H3,(H,20,24)(H,22,23)/t14-,15-/m0/s1
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n/an/a 63n/an/an/an/an/an/a



The Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against purified rat kidney neutral endopeptidase (NEP) using a fluorometric assay with dansyl-Gly-Phe-Arg as the substr...


J Med Chem 42: 305-11 (1999)


Article DOI: 10.1021/jm980542f
BindingDB Entry DOI: 10.7270/Q2DV1J2V
More data for this
Ligand-Target Pair
Neprilysin


(Rattus norvegicus (Rat))
BDBM50048507
PNG
(CHEMBL299169 | [(S)-3-((S)-2-Mercapto-3-phenyl-pro...)
Show SMILES OC(=O)CN1CCCC[C@H](NC(=O)[C@@H](S)Cc2ccccc2)C1=O
Show InChI InChI=1S/C17H22N2O4S/c20-15(21)11-19-9-5-4-8-13(17(19)23)18-16(22)14(24)10-12-6-2-1-3-7-12/h1-3,6-7,13-14,24H,4-5,8-11H2,(H,18,22)(H,20,21)/t13-,14-/m0/s1
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n/an/a 82n/an/an/an/an/an/a



The Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against purified rat kidney neutral endopeptidase (NEP) using a fluorometric assay with dansyl-Gly-Phe-Arg as the substr...


J Med Chem 42: 305-11 (1999)


Article DOI: 10.1021/jm980542f
BindingDB Entry DOI: 10.7270/Q2DV1J2V
More data for this
Ligand-Target Pair
Neprilysin


(Rattus norvegicus (Rat))
BDBM50048517
PNG
(CHEMBL318096 | [(3S,7R)-3-((S)-2-Mercapto-3-phenyl...)
Show SMILES C[C@@H]1CCC[C@H](NC(=O)[C@@H](S)Cc2ccccc2)C(=O)N1CC(O)=O
Show InChI InChI=1S/C18H24N2O4S/c1-12-6-5-9-14(18(24)20(12)11-16(21)22)19-17(23)15(25)10-13-7-3-2-4-8-13/h2-4,7-8,12,14-15,25H,5-6,9-11H2,1H3,(H,19,23)(H,21,22)/t12-,14+,15+/m1/s1
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n/an/a 149n/an/an/an/an/an/a



The Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against purified rat kidney neutral endopeptidase (NEP) using a fluorometric assay with dansyl-Gly-Phe-Arg as the substr...


J Med Chem 42: 305-11 (1999)


Article DOI: 10.1021/jm980542f
BindingDB Entry DOI: 10.7270/Q2DV1J2V
More data for this
Ligand-Target Pair
Neprilysin


(Rattus norvegicus (Rat))
BDBM50073121
PNG
(CHEMBL430484 | [(S)-6-((S)-2-Mercapto-3-phenyl-pro...)
Show SMILES OC(=O)CN1C(=O)[C@H](CCCC11CC1)NC(=O)[C@@H](S)Cc1ccccc1
Show InChI InChI=1S/C19H24N2O4S/c22-16(23)12-21-18(25)14(7-4-8-19(21)9-10-19)20-17(24)15(26)11-13-5-2-1-3-6-13/h1-3,5-6,14-15,26H,4,7-12H2,(H,20,24)(H,22,23)/t14-,15-/m0/s1
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n/an/a 377n/an/an/an/an/an/a



The Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against purified rat kidney neutral endopeptidase (NEP) using a fluorometric assay with dansyl-Gly-Phe-Arg as the substr...


J Med Chem 42: 305-11 (1999)


Article DOI: 10.1021/jm980542f
BindingDB Entry DOI: 10.7270/Q2DV1J2V
More data for this
Ligand-Target Pair
Neprilysin


(Rattus norvegicus (Rat))
BDBM50073118
PNG
(CHEMBL319237 | [(S)-8-((S)-2-Mercapto-3-phenyl-pro...)
Show SMILES OC(=O)CN1C(=O)[C@H](CCCC11CCCC1)NC(=O)[C@@H](S)Cc1ccccc1
Show InChI InChI=1S/C21H28N2O4S/c24-18(25)14-23-20(27)16(9-6-12-21(23)10-4-5-11-21)22-19(26)17(28)13-15-7-2-1-3-8-15/h1-3,7-8,16-17,28H,4-6,9-14H2,(H,22,26)(H,24,25)/t16-,17-/m0/s1
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n/an/a 426n/an/an/an/an/an/a



The Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against purified rat kidney neutral endopeptidase (NEP) using a fluorometric assay with dansyl-Gly-Phe-Arg as the substr...


J Med Chem 42: 305-11 (1999)


Article DOI: 10.1021/jm980542f
BindingDB Entry DOI: 10.7270/Q2DV1J2V
More data for this
Ligand-Target Pair
Neprilysin


(Rattus norvegicus (Rat))
BDBM50073122
PNG
(CHEMBL107275 | [(S)-7-((S)-2-Mercapto-3-phenyl-pro...)
Show SMILES OC(=O)CN1C(=O)[C@H](CCCC11CCC1)NC(=O)[C@@H](S)Cc1ccccc1
Show InChI InChI=1S/C20H26N2O4S/c23-17(24)13-22-19(26)15(8-4-9-20(22)10-5-11-20)21-18(25)16(27)12-14-6-2-1-3-7-14/h1-3,6-7,15-16,27H,4-5,8-13H2,(H,21,25)(H,23,24)/t15-,16-/m0/s1
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n/an/a 641n/an/an/an/an/an/a



The Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against purified rat kidney neutral endopeptidase (NEP) using a fluorometric assay with dansyl-Gly-Phe-Arg as the substr...


J Med Chem 42: 305-11 (1999)


Article DOI: 10.1021/jm980542f
BindingDB Entry DOI: 10.7270/Q2DV1J2V
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%