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Compile Data Set for Download or QSAR

Found 14 hits Enz. Inhib. hit(s) with all data for entry = 50006109   
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)
BDBM50044868
PNG
(7-(1-Carboxy-3-phenyl-propylamino)-6-oxo-1,2,3,4,6...)
Show SMILES OC(=O)[C@H](CCc1ccccc1)N[C@@H]1Cc2ccccc2C2CCC[C@@H](N2C1=O)C(O)=O
Show InChI InChI=1S/C25H28N2O5/c28-23-20(26-19(24(29)30)14-13-16-7-2-1-3-8-16)15-17-9-4-5-10-18(17)21-11-6-12-22(25(31)32)27(21)23/h1-5,7-10,19-22,26H,6,11-15H2,(H,29,30)(H,31,32)/t19-,20+,21?,22+/m0/s1
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0.00400n/an/an/an/an/an/an/an/a



Marion Merrell Dow Research Institute

Curated by ChEMBL


Assay Description
Binding affinity of compound against rabbit lung angiotensin I-converting enzyme (ACE) was determined


J Med Chem 36: 2420-3 (1993)


Article DOI: 10.1021/jm00068a022
BindingDB Entry DOI: 10.7270/Q22N51C1
More data for this
Ligand-Target Pair
Neutral Endopeptidase (NEP)


(Rattus norvegicus (Rat))
BDBM50044866
PNG
(7-(2-Mercapto-3-phenyl-propionylamino)-6-oxo-1,2,3...)
Show SMILES OC(=O)[C@H]1CCCC2N1C(=O)C(Cc1ccccc21)NC(=O)C(S)Cc1ccccc1
Show InChI InChI=1S/C24H26N2O4S/c27-22(21(31)13-15-7-2-1-3-8-15)25-18-14-16-9-4-5-10-17(16)19-11-6-12-20(24(29)30)26(19)23(18)28/h1-5,7-10,18-21,31H,6,11-14H2,(H,25,27)(H,29,30)/t18?,19?,20-,21?/m1/s1
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0.0700n/an/an/an/an/an/an/an/a



Marion Merrell Dow Research Institute

Curated by ChEMBL


Assay Description
Binding affinity of compound against rat kidney neutral endopeptidase (NEP) was determined


J Med Chem 36: 2420-3 (1993)


Article DOI: 10.1021/jm00068a022
BindingDB Entry DOI: 10.7270/Q22N51C1
More data for this
Ligand-Target Pair
Neprilysin


(Rattus norvegicus (Rat))
BDBM50044866
PNG
(7-(2-Mercapto-3-phenyl-propionylamino)-6-oxo-1,2,3...)
Show SMILES OC(=O)[C@H]1CCCC2N1C(=O)C(Cc1ccccc21)NC(=O)C(S)Cc1ccccc1
Show InChI InChI=1S/C24H26N2O4S/c27-22(21(31)13-15-7-2-1-3-8-15)25-18-14-16-9-4-5-10-17(16)19-11-6-12-20(24(29)30)26(19)23(18)28/h1-5,7-10,18-21,31H,6,11-14H2,(H,25,27)(H,29,30)/t18?,19?,20-,21?/m1/s1
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0.0800n/an/an/an/an/an/an/an/a



Marion Merrell Dow Research Institute

Curated by ChEMBL


Assay Description
Binding affinity of compound against rat kidney neutral endopeptidase (NEP) was determined


J Med Chem 36: 2420-3 (1993)


Article DOI: 10.1021/jm00068a022
BindingDB Entry DOI: 10.7270/Q22N51C1
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)
BDBM50044866
PNG
(7-(2-Mercapto-3-phenyl-propionylamino)-6-oxo-1,2,3...)
Show SMILES OC(=O)[C@H]1CCCC2N1C(=O)C(Cc1ccccc21)NC(=O)C(S)Cc1ccccc1
Show InChI InChI=1S/C24H26N2O4S/c27-22(21(31)13-15-7-2-1-3-8-15)25-18-14-16-9-4-5-10-17(16)19-11-6-12-20(24(29)30)26(19)23(18)28/h1-5,7-10,18-21,31H,6,11-14H2,(H,25,27)(H,29,30)/t18?,19?,20-,21?/m1/s1
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0.110n/an/an/an/an/an/an/an/a



Marion Merrell Dow Research Institute

Curated by ChEMBL


Assay Description
Binding affinity of compound against rabbit lung angiotensin I-converting enzyme (ACE) was determined


J Med Chem 36: 2420-3 (1993)


Article DOI: 10.1021/jm00068a022
BindingDB Entry DOI: 10.7270/Q22N51C1
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)
BDBM50044869
PNG
(7-(2-Mercapto-acetylamino)-6-oxo-1,2,3,4,6,7,8,12b...)
Show SMILES OC(=O)[C@H]1CCCC2N1C(=O)[C@@H](Cc1ccccc21)NC(=O)CS
Show InChI InChI=1S/C17H20N2O4S/c20-15(9-24)18-12-8-10-4-1-2-5-11(10)13-6-3-7-14(17(22)23)19(13)16(12)21/h1-2,4-5,12-14,24H,3,6-9H2,(H,18,20)(H,22,23)/t12-,13?,14-/m1/s1
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2n/an/an/an/an/an/an/an/a



Marion Merrell Dow Research Institute

Curated by ChEMBL


Assay Description
Binding affinity of compound against rabbit lung angiotensin I-converting enzyme (ACE) was determined


J Med Chem 36: 2420-3 (1993)


Article DOI: 10.1021/jm00068a022
BindingDB Entry DOI: 10.7270/Q22N51C1
More data for this
Ligand-Target Pair
Neutral Endopeptidase (NEP)


(Rattus norvegicus (Rat))
BDBM50024096
PNG
(((R)-2-Mercaptomethyl-3-phenyl-propionylamino)-ace...)
Show SMILES OC(=O)CNC(=O)[C@H](CS)Cc1ccccc1
Show InChI InChI=1S/C12H15NO3S/c14-11(15)7-13-12(16)10(8-17)6-9-4-2-1-3-5-9/h1-5,10,17H,6-8H2,(H,13,16)(H,14,15)/t10-/m0/s1
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2n/an/an/an/an/an/an/an/a



Marion Merrell Dow Research Institute

Curated by ChEMBL


Assay Description
Binding affinity of compound against rat kidney neutral endopeptidase (NEP) was determined


J Med Chem 36: 2420-3 (1993)


Article DOI: 10.1021/jm00068a022
BindingDB Entry DOI: 10.7270/Q22N51C1
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)
BDBM50044867
PNG
(7-Mercaptomethyl-6-oxo-1,2,3,4,6,7,8,12b-octahydro...)
Show SMILES OC(=O)[C@H]1CCCC2N1C(=O)[C@H](CS)Cc1ccccc21
Show InChI InChI=1S/C16H19NO3S/c18-15-11(9-21)8-10-4-1-2-5-12(10)13-6-3-7-14(16(19)20)17(13)15/h1-2,4-5,11,13-14,21H,3,6-9H2,(H,19,20)/t11-,13?,14+/m0/s1
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2n/an/an/an/an/an/an/an/a



Marion Merrell Dow Research Institute

Curated by ChEMBL


Assay Description
Binding affinity of compound against rat kidney neutral endopeptidase (NEP) was determined


J Med Chem 36: 2420-3 (1993)


Article DOI: 10.1021/jm00068a022
BindingDB Entry DOI: 10.7270/Q22N51C1
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)
BDBM50044866
PNG
(7-(2-Mercapto-3-phenyl-propionylamino)-6-oxo-1,2,3...)
Show SMILES OC(=O)[C@H]1CCCC2N1C(=O)C(Cc1ccccc21)NC(=O)C(S)Cc1ccccc1
Show InChI InChI=1S/C24H26N2O4S/c27-22(21(31)13-15-7-2-1-3-8-15)25-18-14-16-9-4-5-10-17(16)19-11-6-12-20(24(29)30)26(19)23(18)28/h1-5,7-10,18-21,31H,6,11-14H2,(H,25,27)(H,29,30)/t18?,19?,20-,21?/m1/s1
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4.5n/an/an/an/an/an/an/an/a



Marion Merrell Dow Research Institute

Curated by ChEMBL


Assay Description
Binding affinity of compound against rabbit lung angiotensin I-converting enzyme (ACE) was determined


J Med Chem 36: 2420-3 (1993)


Article DOI: 10.1021/jm00068a022
BindingDB Entry DOI: 10.7270/Q22N51C1
More data for this
Ligand-Target Pair
Neutral Endopeptidase (NEP)


(Rattus norvegicus (Rat))
BDBM50044869
PNG
(7-(2-Mercapto-acetylamino)-6-oxo-1,2,3,4,6,7,8,12b...)
Show SMILES OC(=O)[C@H]1CCCC2N1C(=O)[C@@H](Cc1ccccc21)NC(=O)CS
Show InChI InChI=1S/C17H20N2O4S/c20-15(9-24)18-12-8-10-4-1-2-5-11(10)13-6-3-7-14(17(22)23)19(13)16(12)21/h1-2,4-5,12-14,24H,3,6-9H2,(H,18,20)(H,22,23)/t12-,13?,14-/m1/s1
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5n/an/an/an/an/an/an/an/a



Marion Merrell Dow Research Institute

Curated by ChEMBL


Assay Description
Binding affinity of compound against rat kidney neutral endopeptidase (NEP) was determined


J Med Chem 36: 2420-3 (1993)


Article DOI: 10.1021/jm00068a022
BindingDB Entry DOI: 10.7270/Q22N51C1
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)
BDBM50044867
PNG
(7-Mercaptomethyl-6-oxo-1,2,3,4,6,7,8,12b-octahydro...)
Show SMILES OC(=O)[C@H]1CCCC2N1C(=O)[C@H](CS)Cc1ccccc21
Show InChI InChI=1S/C16H19NO3S/c18-15-11(9-21)8-10-4-1-2-5-12(10)13-6-3-7-14(16(19)20)17(13)15/h1-2,4-5,11,13-14,21H,3,6-9H2,(H,19,20)/t11-,13?,14+/m0/s1
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>7n/an/an/an/an/an/an/an/a



Marion Merrell Dow Research Institute

Curated by ChEMBL


Assay Description
Binding affinity of compound against rabbit lung angiotensin I-converting enzyme (ACE) was determined


J Med Chem 36: 2420-3 (1993)


Article DOI: 10.1021/jm00068a022
BindingDB Entry DOI: 10.7270/Q22N51C1
More data for this
Ligand-Target Pair
Neprilysin


(Rattus norvegicus (Rat))
BDBM50044867
PNG
(7-Mercaptomethyl-6-oxo-1,2,3,4,6,7,8,12b-octahydro...)
Show SMILES OC(=O)[C@H]1CCCC2N1C(=O)[C@H](CS)Cc1ccccc21
Show InChI InChI=1S/C16H19NO3S/c18-15-11(9-21)8-10-4-1-2-5-12(10)13-6-3-7-14(16(19)20)17(13)15/h1-2,4-5,11,13-14,21H,3,6-9H2,(H,19,20)/t11-,13?,14+/m0/s1
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45n/an/an/an/an/an/an/an/a



Marion Merrell Dow Research Institute

Curated by ChEMBL


Assay Description
Binding affinity of compound against rat kidney neutral endopeptidase (NEP) was determined


J Med Chem 36: 2420-3 (1993)


Article DOI: 10.1021/jm00068a022
BindingDB Entry DOI: 10.7270/Q22N51C1
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)
BDBM50024096
PNG
(((R)-2-Mercaptomethyl-3-phenyl-propionylamino)-ace...)
Show SMILES OC(=O)CNC(=O)[C@H](CS)Cc1ccccc1
Show InChI InChI=1S/C12H15NO3S/c14-11(15)7-13-12(16)10(8-17)6-9-4-2-1-3-5-9/h1-5,10,17H,6-8H2,(H,13,16)(H,14,15)/t10-/m0/s1
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130n/an/an/an/an/an/an/an/a



Marion Merrell Dow Research Institute

Curated by ChEMBL


Assay Description
Binding affinity of compound against rabbit lung angiotensin I-converting enzyme (ACE) was determined


J Med Chem 36: 2420-3 (1993)


Article DOI: 10.1021/jm00068a022
BindingDB Entry DOI: 10.7270/Q22N51C1
More data for this
Ligand-Target Pair
Neutral Endopeptidase (NEP)


(Rattus norvegicus (Rat))
BDBM50044867
PNG
(7-Mercaptomethyl-6-oxo-1,2,3,4,6,7,8,12b-octahydro...)
Show SMILES OC(=O)[C@H]1CCCC2N1C(=O)[C@H](CS)Cc1ccccc21
Show InChI InChI=1S/C16H19NO3S/c18-15-11(9-21)8-10-4-1-2-5-12(10)13-6-3-7-14(16(19)20)17(13)15/h1-2,4-5,11,13-14,21H,3,6-9H2,(H,19,20)/t11-,13?,14+/m0/s1
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>300n/an/an/an/an/an/an/an/a



Marion Merrell Dow Research Institute

Curated by ChEMBL


Assay Description
Binding affinity of compound against rat kidney neutral endopeptidase (NEP) was determined


J Med Chem 36: 2420-3 (1993)


Article DOI: 10.1021/jm00068a022
BindingDB Entry DOI: 10.7270/Q22N51C1
More data for this
Ligand-Target Pair
Neutral Endopeptidase (NEP)


(Rattus norvegicus (Rat))
BDBM50044868
PNG
(7-(1-Carboxy-3-phenyl-propylamino)-6-oxo-1,2,3,4,6...)
Show SMILES OC(=O)[C@H](CCc1ccccc1)N[C@@H]1Cc2ccccc2C2CCC[C@@H](N2C1=O)C(O)=O
Show InChI InChI=1S/C25H28N2O5/c28-23-20(26-19(24(29)30)14-13-16-7-2-1-3-8-16)15-17-9-4-5-10-18(17)21-11-6-12-22(25(31)32)27(21)23/h1-5,7-10,19-22,26H,6,11-15H2,(H,29,30)(H,31,32)/t19-,20+,21?,22+/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Marion Merrell Dow Research Institute

Curated by ChEMBL


Assay Description
Binding affinity of compound against rat kidney neutral endopeptidase (NEP) was determined


J Med Chem 36: 2420-3 (1993)


Article DOI: 10.1021/jm00068a022
BindingDB Entry DOI: 10.7270/Q22N51C1
More data for this
Ligand-Target Pair