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Compile Data Set for Download or QSAR

Found 1325 hits with Last Name = 'flynn' and Initial = 'ga'   
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)


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)


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


(Rattus norvegicus (Rat))
BDBM50175518
PNG
((3R,7S)-7-((R)-2-Mercapto-3-phenyl-propionylamino)...)
Show SMILES OC(=O)[C@H]1CCCC2N1C(=O)[C@H](Cc1ccccc21)NC(=O)[C@H](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+/m0/s1
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0.0700n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of neutral endopeptidase (NEP).


Bioorg Med Chem Lett 6: 957-962 (1996)


Article DOI: 10.1016/0960-894X(96)00149-7
BindingDB Entry DOI: 10.7270/Q2BV7GMV
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




J Med Chem 36: 2420-3 (1993)


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)


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


(Rattus norvegicus (Rat))
BDBM50287694
PNG
(3-[(2-Mercaptomethyl-1,2,3,4-tetrahydro-naphthalen...)
Show SMILES COC(=O)CCNC(=O)C1(CS)CCc2ccccc2C1
Show InChI InChI=1S/C16H21NO3S/c1-20-14(18)7-9-17-15(19)16(11-21)8-6-12-4-2-3-5-13(12)10-16/h2-5,21H,6-11H2,1H3,(H,17,19)
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0.200n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of neutral endopeptidase(NEP).


Bioorg Med Chem Lett 6: 2053-2058 (1996)


Article DOI: 10.1016/0960-894X(96)00367-8
BindingDB Entry DOI: 10.7270/Q29G5MSW
More data for this
Ligand-Target Pair
Neutral Endopeptidase (NEP)


(Rattus norvegicus (Rat))
BDBM50287702
PNG
((S)-2-[(2-Mercaptomethyl-1,2,3,4-tetrahydro-naphth...)
Show SMILES C[C@H](NC(=O)C1(CS)CCc2ccccc2C1)C(=O)OCc1ccccc1
Show InChI InChI=1S/C22H25NO3S/c1-16(20(24)26-14-17-7-3-2-4-8-17)23-21(25)22(15-27)12-11-18-9-5-6-10-19(18)13-22/h2-10,16,27H,11-15H2,1H3,(H,23,25)/t16-,22?/m0/s1
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0.300n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of neutral endopeptidase(NEP).


Bioorg Med Chem Lett 6: 2053-2058 (1996)


Article DOI: 10.1016/0960-894X(96)00367-8
BindingDB Entry DOI: 10.7270/Q29G5MSW
More data for this
Ligand-Target Pair
Neutral Endopeptidase (NEP)


(Rattus norvegicus (Rat))
BDBM50287689
PNG
(CHEMBL304233 | [(2-Mercaptomethyl-1,2,3,4-tetrahyd...)
Show SMILES SCC1(CCc2ccccc2C1)C(=O)NCC(=O)OCc1ccccc1
Show InChI InChI=1S/C21H23NO3S/c23-19(25-14-16-6-2-1-3-7-16)13-22-20(24)21(15-26)11-10-17-8-4-5-9-18(17)12-21/h1-9,26H,10-15H2,(H,22,24)
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0.400n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of neutral endopeptidase(NEP).


Bioorg Med Chem Lett 6: 2053-2058 (1996)


Article DOI: 10.1016/0960-894X(96)00367-8
BindingDB Entry DOI: 10.7270/Q29G5MSW
More data for this
Ligand-Target Pair
Neutral Endopeptidase (NEP)


(Rattus norvegicus (Rat))
BDBM50289194
PNG
((S)-2-[(S)-4-((R)-2-Mercapto-3-phenyl-propionylami...)
Show SMILES CC(C)C[C@H](N1Cc2ccccc2C[C@H](NC(=O)[C@H](S)Cc2ccccc2)C1=O)C(O)=O
Show InChI InChI=1S/C25H30N2O4S/c1-16(2)12-21(25(30)31)27-15-19-11-7-6-10-18(19)14-20(24(27)29)26-23(28)22(32)13-17-8-4-3-5-9-17/h3-11,16,20-22,32H,12-15H2,1-2H3,(H,26,28)(H,30,31)/t20-,21-,22+/m0/s1
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0.400n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of neutral endopeptidase (NEP).


Bioorg Med Chem Lett 6: 957-962 (1996)


Article DOI: 10.1016/0960-894X(96)00149-7
BindingDB Entry DOI: 10.7270/Q2BV7GMV
More data for this
Ligand-Target Pair
Neutral Endopeptidase (NEP)


(Rattus norvegicus (Rat))
BDBM50287700
PNG
((S)-3-(4-Hydroxy-phenyl)-2-[(2-mercaptomethyl-1,2,...)
Show SMILES Oc1ccc(C[C@H](NC(=O)C2(CS)CCc3ccccc3C2)C(=O)OCc2ccccc2)cc1
Show InChI InChI=1S/C28H29NO4S/c30-24-12-10-20(11-13-24)16-25(26(31)33-18-21-6-2-1-3-7-21)29-27(32)28(19-34)15-14-22-8-4-5-9-23(22)17-28/h1-13,25,30,34H,14-19H2,(H,29,32)/t25-,28?/m0/s1
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0.5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of neutral endopeptidase(NEP).


Bioorg Med Chem Lett 6: 2053-2058 (1996)


Article DOI: 10.1016/0960-894X(96)00367-8
BindingDB Entry DOI: 10.7270/Q29G5MSW
More data for this
Ligand-Target Pair
Neutral Endopeptidase (NEP)


(Rattus norvegicus (Rat))
BDBM50287699
PNG
(4-[(2-Mercaptomethyl-1,2,3,4-tetrahydro-naphthalen...)
Show SMILES OC(=O)C1CCC(CC1)NC(=O)C1(CS)CCc2ccccc2C1 |(19.02,-7.43,;17.57,-6.91,;17.3,-5.39,;16.39,-7.89,;16.39,-9.43,;15.5,-8.45,;13.75,-8.17,;13.77,-6.63,;14.58,-7.58,;12.44,-8.97,;11.09,-8.22,;11.08,-6.68,;9.76,-8.99,;9.76,-10.53,;11.08,-11.32,;9.76,-7.44,;8.43,-6.67,;7.1,-7.45,;5.76,-6.68,;4.43,-7.45,;4.43,-8.99,;5.76,-9.76,;7.09,-8.99,;8.43,-9.76,)|
Show InChI InChI=1S/C19H25NO3S/c21-17(22)14-5-7-16(8-6-14)20-18(23)19(12-24)10-9-13-3-1-2-4-15(13)11-19/h1-4,14,16,24H,5-12H2,(H,20,23)(H,21,22)
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0.600n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of neutral endopeptidase(NEP).


Bioorg Med Chem Lett 6: 2053-2058 (1996)


Article DOI: 10.1016/0960-894X(96)00367-8
BindingDB Entry DOI: 10.7270/Q29G5MSW
More data for this
Ligand-Target Pair
Neutral Endopeptidase (NEP)


(Rattus norvegicus (Rat))
BDBM50287690
PNG
(7-[(2-Mercaptomethyl-1,2,3,4-tetrahydro-naphthalen...)
Show SMILES OC(=O)CCCCCCNC(=O)C1(CS)CCc2ccccc2C1
Show InChI InChI=1S/C19H27NO3S/c21-17(22)9-3-1-2-6-12-20-18(23)19(14-24)11-10-15-7-4-5-8-16(15)13-19/h4-5,7-8,24H,1-3,6,9-14H2,(H,20,23)(H,21,22)
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0.600n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of neutral endopeptidase(NEP).


Bioorg Med Chem Lett 6: 2053-2058 (1996)


Article DOI: 10.1016/0960-894X(96)00367-8
BindingDB Entry DOI: 10.7270/Q29G5MSW
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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1.60n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of neutral endopeptidase(NEP).


Bioorg Med Chem Lett 6: 2053-2058 (1996)


Article DOI: 10.1016/0960-894X(96)00367-8
BindingDB Entry DOI: 10.7270/Q29G5MSW
More data for this
Ligand-Target Pair
Neutral Endopeptidase (NEP)


(Rattus norvegicus (Rat))
BDBM50024102
PNG
(((S)-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-/m1/s1
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1.90n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of neutral endopeptidase(NEP).


Bioorg Med Chem Lett 6: 2053-2058 (1996)


Article DOI: 10.1016/0960-894X(96)00367-8
BindingDB Entry DOI: 10.7270/Q29G5MSW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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)


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)


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


(Rattus norvegicus (Rat))
BDBM50287696
PNG
((S)-2-[(2-Mercaptomethyl-1,2,3,4-tetrahydro-naphth...)
Show SMILES CC(C)[C@H](NC(=O)C1(CS)CCc2ccccc2C1)C(=O)OCc1ccccc1
Show InChI InChI=1S/C24H29NO3S/c1-17(2)21(22(26)28-15-18-8-4-3-5-9-18)25-23(27)24(16-29)13-12-19-10-6-7-11-20(19)14-24/h3-11,17,21,29H,12-16H2,1-2H3,(H,25,27)/t21-,24?/m0/s1
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2n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of neutral endopeptidase(NEP).


Bioorg Med Chem Lett 6: 2053-2058 (1996)


Article DOI: 10.1016/0960-894X(96)00367-8
BindingDB Entry DOI: 10.7270/Q29G5MSW
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)


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


(Rattus norvegicus (Rat))
BDBM50287695
PNG
((S)-2-[(2-Mercaptomethyl-1,2,3,4-tetrahydro-naphth...)
Show SMILES COC(=O)[C@H](Cc1ccccc1)NC(=O)C1(CS)CCc2ccccc2C1
Show InChI InChI=1S/C22H25NO3S/c1-26-20(24)19(13-16-7-3-2-4-8-16)23-21(25)22(15-27)12-11-17-9-5-6-10-18(17)14-22/h2-10,19,27H,11-15H2,1H3,(H,23,25)/t19-,22?/m0/s1
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4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of neutral endopeptidase(NEP).


Bioorg Med Chem Lett 6: 2053-2058 (1996)


Article DOI: 10.1016/0960-894X(96)00367-8
BindingDB Entry DOI: 10.7270/Q29G5MSW
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




J Med Chem 36: 2420-3 (1993)


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


(Rattus norvegicus (Rat))
BDBM50287701
PNG
((4S,7S)-7-(2-Mercapto-acetylamino)-6-oxo-1,2,3,4,6...)
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-/m0/s1
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5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of neutral endopeptidase(NEP).


Bioorg Med Chem Lett 6: 2053-2058 (1996)


Article DOI: 10.1016/0960-894X(96)00367-8
BindingDB Entry DOI: 10.7270/Q29G5MSW
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)


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


(Rattus norvegicus (Rat))
BDBM50287693
PNG
((S)-2-[(2-Mercaptomethyl-1,2,3,4-tetrahydro-naphth...)
Show SMILES COC(=O)[C@H](CC(C)C)NC(=O)C1(CS)CCc2ccccc2C1
Show InChI InChI=1S/C19H27NO3S/c1-13(2)10-16(17(21)23-3)20-18(22)19(12-24)9-8-14-6-4-5-7-15(14)11-19/h4-7,13,16,24H,8-12H2,1-3H3,(H,20,22)/t16-,19?/m0/s1
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7n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of neutral endopeptidase(NEP).


Bioorg Med Chem Lett 6: 2053-2058 (1996)


Article DOI: 10.1016/0960-894X(96)00367-8
BindingDB Entry DOI: 10.7270/Q29G5MSW
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)


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


(Homo sapiens (Human))
BDBM50279944
PNG
((R)-2-(2-Carboxymethyl-3-oxo-2,3,4,5-tetrahydro-1H...)
Show SMILES OC(=O)CN1Cc2ccccc2CC(N[C@H](CCc2ccccc2)C(O)=O)C1=O
Show InChI InChI=1S/C22H24N2O5/c25-20(26)14-24-13-17-9-5-4-8-16(17)12-19(21(24)27)23-18(22(28)29)11-10-15-6-2-1-3-7-15/h1-9,18-19,23H,10-14H2,(H,25,26)(H,28,29)/t18-,19?/m1/s1
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10n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory constant of the compound was tested angiotensin converting enzyme


Bioorg Med Chem Lett 1: 309-312 (1991)


Article DOI: 10.1016/S0960-894X(01)80814-3
BindingDB Entry DOI: 10.7270/Q208657V
More data for this
Ligand-Target Pair
Neutral Endopeptidase (NEP)


(Rattus norvegicus (Rat))
BDBM50287692
PNG
(CHEMBL431957 | [(2-Mercaptomethyl-indane-2-carbony...)
Show SMILES SCC1(Cc2ccccc2C1)C(=O)NCC(=O)OCc1ccccc1
Show InChI InChI=1S/C20H21NO3S/c22-18(24-13-15-6-2-1-3-7-15)12-21-19(23)20(14-25)10-16-8-4-5-9-17(16)11-20/h1-9,25H,10-14H2,(H,21,23)
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10n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of neutral endopeptidase(NEP).


Bioorg Med Chem Lett 6: 2053-2058 (1996)


Article DOI: 10.1016/0960-894X(96)00367-8
BindingDB Entry DOI: 10.7270/Q29G5MSW
More data for this
Ligand-Target Pair
Calpain1/2


(Homo sapiens (Human))
BDBM50073850
PNG
((S)-2-((S)-2-Benzyloxycarbonylamino-3-methyl-butyr...)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C=O |r|
Show InChI InChI=1S/C22H26N2O4/c1-16(2)20(24-22(27)28-15-18-11-7-4-8-12-18)21(26)23-19(14-25)13-17-9-5-3-6-10-17/h3-12,14,16,19-20H,13,15H2,1-2H3,(H,23,26)(H,24,27)/t19?,20-/m0/s1
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10n/an/an/an/an/an/an/an/a



Hoechst Marion Roussel, Inc.

Curated by ChEMBL


Assay Description
Tested for inhibitory activity against calpain.


Bioorg Med Chem Lett 9: 2365-70 (1999)


BindingDB Entry DOI: 10.7270/Q2F1907J
More data for this
Ligand-Target Pair
Neutral Endopeptidase (NEP)


(Rattus norvegicus (Rat))
BDBM50287691
PNG
(2-Mercaptomethyl-1,2,3,4-tetrahydro-naphthalene-2-...)
Show SMILES SCC1(CCc2ccccc2C1)C(=O)NCc1ccc2OCOc2c1
Show InChI InChI=1S/C20H21NO3S/c22-19(21-11-14-5-6-17-18(9-14)24-13-23-17)20(12-25)8-7-15-3-1-2-4-16(15)10-20/h1-6,9,25H,7-8,10-13H2,(H,21,22)
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14n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of neutral endopeptidase(NEP).


Bioorg Med Chem Lett 6: 2053-2058 (1996)


Article DOI: 10.1016/0960-894X(96)00367-8
BindingDB Entry DOI: 10.7270/Q29G5MSW
More data for this
Ligand-Target Pair
Calpain1/2


(Homo sapiens (Human))
BDBM50080206
PNG
(CHEMBL311735 | [1-((4S,5R)-4-Benzyl-5-hydroxy-oxaz...)
Show SMILES CC(C)C(NC(=O)OCc1ccccc1)C(=O)N1CO[C@@H](O)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C23H28N2O5/c1-16(2)20(24-23(28)29-14-18-11-7-4-8-12-18)21(26)25-15-30-22(27)19(25)13-17-9-5-3-6-10-17/h3-12,16,19-20,22,27H,13-15H2,1-2H3,(H,24,28)/t19-,20?,22+/m0/s1
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33n/an/an/an/an/an/an/an/a



Hoechst Marion Roussel, Inc.

Curated by ChEMBL


Assay Description
Tested for inhibitory activity against calpain.


Bioorg Med Chem Lett 9: 2365-70 (1999)


BindingDB Entry DOI: 10.7270/Q2F1907J
More data for this
Ligand-Target Pair
Neutral Endopeptidase (NEP)


(Rattus norvegicus (Rat))
BDBM50287698
PNG
((4S,7R)-7-Mercaptomethyl-6-oxo-1,2,3,4,6,7,8,12b-o...)
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



TBA

Curated by ChEMBL


Assay Description
Inhibition of neutral endopeptidase(NEP).


Bioorg Med Chem Lett 6: 2053-2058 (1996)


Article DOI: 10.1016/0960-894X(96)00367-8
BindingDB Entry DOI: 10.7270/Q29G5MSW
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)


BindingDB Entry DOI: 10.7270/Q22N51C1
More data for this
Ligand-Target Pair
Cathepsin B


(Bos taurus (bovine))
BDBM50080206
PNG
(CHEMBL311735 | [1-((4S,5R)-4-Benzyl-5-hydroxy-oxaz...)
Show SMILES CC(C)C(NC(=O)OCc1ccccc1)C(=O)N1CO[C@@H](O)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C23H28N2O5/c1-16(2)20(24-23(28)29-14-18-11-7-4-8-12-18)21(26)25-15-30-22(27)19(25)13-17-9-5-3-6-10-17/h3-12,16,19-20,22,27H,13-15H2,1-2H3,(H,24,28)/t19-,20?,22+/m0/s1
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120n/an/an/an/an/an/an/an/a



Hoechst Marion Roussel, Inc.

Curated by ChEMBL


Assay Description
Tested for inhibitory activity against bovine cathepsin B.


Bioorg Med Chem Lett 9: 2365-70 (1999)


BindingDB Entry DOI: 10.7270/Q2F1907J
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)


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


(Rattus norvegicus (Rat))
BDBM50287697
PNG
((4S,7S)-7-Mercaptomethyl-6-oxo-1,2,3,4,6,7,8,12b-o...)
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+/m1/s1
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>300n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of neutral endopeptidase(NEP).


Bioorg Med Chem Lett 6: 2053-2058 (1996)


Article DOI: 10.1016/0960-894X(96)00367-8
BindingDB Entry DOI: 10.7270/Q29G5MSW
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)


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


(Rattus norvegicus (Rat))
BDBM50281462
PNG
((R)-2-[(6S,7S)-6-((R)-2-Mercapto-3-phenyl-propiony...)
Show SMILES CC(C)C[C@@H](N1CCO[C@H]([C@H](NC(=O)[C@H](S)Cc2ccccc2)C1=O)c1ccccc1)C(O)=O
Show InChI InChI=1S/C26H32N2O5S/c1-17(2)15-20(26(31)32)28-13-14-33-23(19-11-7-4-8-12-19)22(25(28)30)27-24(29)21(34)16-18-9-5-3-6-10-18/h3-12,17,20-23,34H,13-16H2,1-2H3,(H,27,29)(H,31,32)/t20-,21-,22+,23+/m1/s1
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330n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of neutral endopeptidase (NEP).


Bioorg Med Chem Lett 6: 957-962 (1996)


Article DOI: 10.1016/0960-894X(96)00149-7
BindingDB Entry DOI: 10.7270/Q2BV7GMV
More data for this
Ligand-Target Pair
Calpain1/2


(Homo sapiens (Human))
BDBM50080207
PNG
(CHEMBL80142 | {1-[((S)-1-Formyl-2-phenyl-ethyl)-hy...)
Show SMILES CC(C)C(NC(=O)OCc1ccccc1)C(=O)N(CO)[C@@H](Cc1ccccc1)C=O
Show InChI InChI=1S/C23H28N2O5/c1-17(2)21(24-23(29)30-15-19-11-7-4-8-12-19)22(28)25(16-27)20(14-26)13-18-9-5-3-6-10-18/h3-12,14,17,20-21,27H,13,15-16H2,1-2H3,(H,24,29)/t20-,21?/m0/s1
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400n/an/an/an/an/an/an/an/a



Hoechst Marion Roussel, Inc.

Curated by ChEMBL


Assay Description
Tested for inhibitory activity against calpain.


Bioorg Med Chem Lett 9: 2365-70 (1999)


BindingDB Entry DOI: 10.7270/Q2F1907J
More data for this
Ligand-Target Pair
Calpain1/2


(Homo sapiens (Human))
BDBM50080209
PNG
(CHEMBL78324 | {1-[((S)-1-Formyl-2-phenyl-ethyl)-me...)
Show SMILES CC(C)C(NC(=O)OCc1ccccc1)C(=O)N(C)[C@@H](Cc1ccccc1)C=O
Show InChI InChI=1S/C23H28N2O4/c1-17(2)21(24-23(28)29-16-19-12-8-5-9-13-19)22(27)25(3)20(15-26)14-18-10-6-4-7-11-18/h4-13,15,17,20-21H,14,16H2,1-3H3,(H,24,28)/t20-,21?/m0/s1
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400n/an/an/an/an/an/an/an/a



Hoechst Marion Roussel, Inc.

Curated by ChEMBL


Assay Description
Tested for inhibitory activity against calpain.


Bioorg Med Chem Lett 9: 2365-70 (1999)


BindingDB Entry DOI: 10.7270/Q2F1907J
More data for this
Ligand-Target Pair
Calpain1/2


(Homo sapiens (Human))
BDBM50366611
PNG
(CHEMBL1794816)
Show SMILES O[C@H]1O[C@@H]2CCC[C@H](NC(=O)OCc3ccccc3)C(=O)N2[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C23H26N2O5/c26-21-18(24-23(28)29-15-17-10-5-2-6-11-17)12-7-13-20-25(21)19(22(27)30-20)14-16-8-3-1-4-9-16/h1-6,8-11,18-20,22,27H,7,12-15H2,(H,24,28)/t18-,19+,20+,22-/m0/s1
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1.50E+3n/an/an/an/an/an/an/an/a



Hoechst Marion Roussel, Inc.

Curated by ChEMBL


Assay Description
Tested for inhibitory activity against calpain.


Bioorg Med Chem Lett 9: 2365-70 (1999)


BindingDB Entry DOI: 10.7270/Q2F1907J
More data for this
Ligand-Target Pair
Calpain1/2


(Homo sapiens (Human))
BDBM50080210
PNG
(Acetic acid (4S,5S)-4-benzyl-3-(2-benzyloxycarbony...)
Show SMILES CC(C)C(NC(=O)OCc1ccccc1)C(=O)N1CO[C@@H](OC(C)=O)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C25H30N2O6/c1-17(2)22(26-25(30)31-15-20-12-8-5-9-13-20)23(29)27-16-32-24(33-18(3)28)21(27)14-19-10-6-4-7-11-19/h4-13,17,21-22,24H,14-16H2,1-3H3,(H,26,30)/t21-,22?,24-/m0/s1
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2.00E+3n/an/an/an/an/an/an/an/a



Hoechst Marion Roussel, Inc.

Curated by ChEMBL


Assay Description
Tested for inhibitory activity against calpain


Bioorg Med Chem Lett 9: 2365-70 (1999)


BindingDB Entry DOI: 10.7270/Q2F1907J
More data for this
Ligand-Target Pair
Calpain1/2


(Homo sapiens (Human))
BDBM50366612
PNG
(CHEMBL1794817)
Show SMILES O[C@H]1O[C@@H]2CCC[C@H](N3C(=O)c4ccccc4C3=O)C(=O)N2[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C23H22N2O5/c26-20-15-9-4-5-10-16(15)21(27)25(20)17-11-6-12-19-24(22(17)28)18(23(29)30-19)13-14-7-2-1-3-8-14/h1-5,7-10,17-19,23,29H,6,11-13H2/t17-,18+,19+,23-/m0/s1
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3.20E+3n/an/an/an/an/an/an/an/a



Hoechst Marion Roussel, Inc.

Curated by ChEMBL


Assay Description
Tested for inhibitory activity against calpain.


Bioorg Med Chem Lett 9: 2365-70 (1999)


BindingDB Entry DOI: 10.7270/Q2F1907J
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)


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


(Homo sapiens (Human))
BDBM50281462
PNG
((R)-2-[(6S,7S)-6-((R)-2-Mercapto-3-phenyl-propiony...)
Show SMILES CC(C)C[C@@H](N1CCO[C@H]([C@H](NC(=O)[C@H](S)Cc2ccccc2)C1=O)c1ccccc1)C(O)=O
Show InChI InChI=1S/C26H32N2O5S/c1-17(2)15-20(26(31)32)28-13-14-33-23(19-11-7-4-8-12-19)22(25(28)30)27-24(29)21(34)16-18-9-5-3-6-10-18/h3-12,17,20-23,34H,13-16H2,1-2H3,(H,27,29)(H,31,32)/t20-,21-,22+,23+/m1/s1
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5.00E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity of the compound against Angiotensin I converting enzyme


Bioorg Med Chem Lett 3: 231-234 (1993)


Article DOI: 10.1016/S0960-894X(01)80882-9
BindingDB Entry DOI: 10.7270/Q21G0M5F
More data for this
Ligand-Target Pair
Calpain1/2


(Homo sapiens (Human))
BDBM50080208
PNG
(CHEMBL73869 | [(R)-1-((2R,3S)-3-Benzyl-2-hydroxy-m...)
Show SMILES CC(C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N1CCO[C@@H](O)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C24H30N2O5/c1-17(2)21(25-24(29)31-16-19-11-7-4-8-12-19)22(27)26-13-14-30-23(28)20(26)15-18-9-5-3-6-10-18/h3-12,17,20-21,23,28H,13-16H2,1-2H3,(H,25,29)/t20-,21+,23+/m0/s1
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5.60E+4n/an/an/an/an/an/an/an/a



Hoechst Marion Roussel, Inc.

Curated by ChEMBL


Assay Description
Tested for inhibitory activity against calpain.


Bioorg Med Chem Lett 9: 2365-70 (1999)


BindingDB Entry DOI: 10.7270/Q2F1907J
More data for this
Ligand-Target Pair
Neprilysin


(Homo sapiens (Human))
BDBM50281462
PNG
((R)-2-[(6S,7S)-6-((R)-2-Mercapto-3-phenyl-propiony...)
Show SMILES CC(C)C[C@@H](N1CCO[C@H]([C@H](NC(=O)[C@H](S)Cc2ccccc2)C1=O)c1ccccc1)C(O)=O
Show InChI InChI=1S/C26H32N2O5S/c1-17(2)15-20(26(31)32)28-13-14-33-23(19-11-7-4-8-12-19)22(25(28)30)27-24(29)21(34)16-18-9-5-3-6-10-18/h3-12,17,20-23,34H,13-16H2,1-2H3,(H,27,29)(H,31,32)/t20-,21-,22+,23+/m1/s1
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3.30E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity of the compound against neutral endopeptidase


Bioorg Med Chem Lett 3: 231-234 (1993)


Article DOI: 10.1016/S0960-894X(01)80882-9
BindingDB Entry DOI: 10.7270/Q21G0M5F
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)
BDBM50280471
PNG
((R)-6-((R)-(S)-1-Carboxy-3-phenyl-propylamino)-5-o...)
Show SMILES OC(=O)[C@H](CCc1ccccc1)NC1Cc2ccccc2C2COC[C@@H](N2C1=O)C(O)=O |r|
Show InChI InChI=1S/C24H26N2O6/c27-22-19(25-18(23(28)29)11-10-15-6-2-1-3-7-15)12-16-8-4-5-9-17(16)20-13-32-14-21(24(30)31)26(20)22/h1-9,18-21,25H,10-14H2,(H,28,29)(H,30,31)/t18-,19?,20?,21+/m0/s1
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n/an/a 0.0900n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound against rabbit lung Angiotensin I converting enzyme (ACE)


Bioorg Med Chem Lett 2: 579-582 (1992)


Article DOI: 10.1016/S0960-894X(01)81201-4
BindingDB Entry DOI: 10.7270/Q200021W
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1 Alpha


(Homo sapiens (Human))
BDBM111368
PNG
(US8614253, 32-4 | US9241942, 32-4 | US9493435, 168)
Show SMILES CC(C)NC(=O)c1cccc(c1)-c1ccc2c(C=O)c(O)ccc2c1
Show InChI InChI=1S/C21H19NO3/c1-13(2)22-21(25)17-5-3-4-14(11-17)15-6-8-18-16(10-15)7-9-20(24)19(18)12-23/h3-13,24H,1-2H3,(H,22,25)
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US Patent
n/an/a 3n/an/an/an/a7.530



MannKind Corporation

US Patent


Assay Description
IRE-1 alpha, T1 RNase, and RNase A assays carried out in vitro with several o-vanillin derivatives to demonstrate selectivity of the derivatives for ...


US Patent US8614253 (2013)


BindingDB Entry DOI: 10.7270/Q2RF5SQR
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1 Alpha


(Homo sapiens (Human))
BDBM111368
PNG
(US8614253, 32-4 | US9241942, 32-4 | US9493435, 168)
Show SMILES CC(C)NC(=O)c1cccc(c1)-c1ccc2c(C=O)c(O)ccc2c1
Show InChI InChI=1S/C21H19NO3/c1-13(2)22-21(25)17-5-3-4-14(11-17)15-6-8-18-16(10-15)7-9-20(24)19(18)12-23/h3-13,24H,1-2H3,(H,22,25)
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n/an/a 3n/an/an/an/a7.5n/a



MannKind Corporation

US Patent


Assay Description
A fusion protein comprising glutathione S transferase (GST) and human IRE-1α (GST-IRE-1α) was obtained from a 500 ml baculovirus-infected i...


US Patent US9241942 (2016)


BindingDB Entry DOI: 10.7270/Q25B0192
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1 Alpha


(Homo sapiens (Human))
BDBM111376
PNG
(US8614253, 32-12 | US8614253, 33-3 | US9241942, 33...)
Show SMILES CN1CCN(CC1)C(=O)c1ccc(s1)-c1ccc2c(C=O)c(O)ccc2c1
Show InChI InChI=1S/C21H20N2O3S/c1-22-8-10-23(11-9-22)21(26)20-7-6-19(27-20)15-2-4-16-14(12-15)3-5-18(25)17(16)13-24/h2-7,12-13,25H,8-11H2,1H3
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n/an/a 5n/an/an/an/a7.5n/a



MannKind Corporation

US Patent


Assay Description
A fusion protein comprising glutathione S transferase (GST) and human IRE-1α (GST-IRE-1α) was obtained from a 500 ml baculovirus-infected i...


US Patent US9241942 (2016)


BindingDB Entry DOI: 10.7270/Q25B0192
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1 Alpha


(Homo sapiens (Human))
BDBM111376
PNG
(US8614253, 32-12 | US8614253, 33-3 | US9241942, 33...)
Show SMILES CN1CCN(CC1)C(=O)c1ccc(s1)-c1ccc2c(C=O)c(O)ccc2c1
Show InChI InChI=1S/C21H20N2O3S/c1-22-8-10-23(11-9-22)21(26)20-7-6-19(27-20)15-2-4-16-14(12-15)3-5-18(25)17(16)13-24/h2-7,12-13,25H,8-11H2,1H3
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n/an/a 5n/an/an/an/a7.530



MannKind Corporation

US Patent


Assay Description
IRE-1 alpha, T1 RNase, and RNase A assays carried out in vitro with several o-vanillin derivatives to demonstrate selectivity of the derivatives for ...


US Patent US8614253 (2013)


BindingDB Entry DOI: 10.7270/Q2RF5SQR
More data for this
Ligand-Target Pair
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