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PubMed code 10987444

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
Endothelin-converting enzyme 1


(Homo sapiens (Human))		BDBM50091878
PNG
((S)-3-Biphenyl-4-yl-2-{[1-((S)-2-mercapto-3-methox...)
Show SMILES COC[C@H](S)C(=O)NC1(CCCC1)C(=O)N[C@@H](Cc1ccc(cc1)-c1ccccc1)C(O)=O
Show InChI InChI=1S/C25H30N2O5S/c1-32-16-21(33)22(28)27-25(13-5-6-14-25)24(31)26-20(23(29)30)15-17-9-11-19(12-10-17)18-7-3-2-4-8-18/h2-4,7-12,20-21,33H,5-6,13-16H2,1H3,(H,26,31)(H,27,28)(H,29,30)/t20-,21-/m0/s1
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n/an/a 11n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
In vitro inhibition of human Endothelin converting Enzyme-1 activity

Bioorg Med Chem Lett 10: 2037-9 (2001)


BindingDB Entry DOI: 10.7270/Q2K35SW0
More data for this
Ligand-Target Pair
Endothelin-converting enzyme 1


(Homo sapiens (Human))		BDBM50091882
PNG
((S)-3-Biphenyl-4-yl-2-{[1-((S)-2-mercapto-1-oxo-pe...)
Show SMILES CCC[C@H](S)C(=O)NC1(CCCC1)C(=O)N[C@@H](Cc1ccc(cc1)-c1ccccc1)C(O)=O
Show InChI InChI=1S/C26H32N2O4S/c1-2-8-22(33)23(29)28-26(15-6-7-16-26)25(32)27-21(24(30)31)17-18-11-13-20(14-12-18)19-9-4-3-5-10-19/h3-5,9-14,21-22,33H,2,6-8,15-17H2,1H3,(H,27,32)(H,28,29)(H,30,31)/t21-,22-/m0/s1
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n/an/a 11n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
In vitro inhibition of human Endothelin converting Enzyme-1 activity

Bioorg Med Chem Lett 10: 2037-9 (2001)


BindingDB Entry DOI: 10.7270/Q2K35SW0
More data for this
Ligand-Target Pair
Endothelin-converting enzyme 1


(Homo sapiens (Human))		BDBM50091888
PNG
((S)-3-Biphenyl-4-yl-2-{[1-((S)-2-mercapto-4-methyl...)
Show SMILES CC(C)C[C@H](S)C(=O)NC1(CCCC1)C(=O)N[C@@H](Cc1ccc(cc1)-c1ccccc1)C(O)=O
Show InChI InChI=1S/C27H34N2O4S/c1-18(2)16-23(34)24(30)29-27(14-6-7-15-27)26(33)28-22(25(31)32)17-19-10-12-21(13-11-19)20-8-4-3-5-9-20/h3-5,8-13,18,22-23,34H,6-7,14-17H2,1-2H3,(H,28,33)(H,29,30)(H,31,32)/t22-,23-/m0/s1
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n/an/a 19n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
In vitro inhibition of human Endothelin converting Enzyme-1 activity

Bioorg Med Chem Lett 10: 2037-9 (2001)


BindingDB Entry DOI: 10.7270/Q2K35SW0
More data for this
Ligand-Target Pair
Endothelin-converting enzyme 1


(Homo sapiens (Human))		BDBM50091883
PNG
((S)-3-Biphenyl-4-yl-2-{[1-((S)-2-mercapto-4-methyl...)
Show SMILES CSCC[C@H](S)C(=O)NC1(CCCC1)C(=O)N[C@@H](Cc1ccc(cc1)-c1ccccc1)C(O)=O
Show InChI InChI=1S/C26H32N2O4S2/c1-34-16-13-22(33)23(29)28-26(14-5-6-15-26)25(32)27-21(24(30)31)17-18-9-11-20(12-10-18)19-7-3-2-4-8-19/h2-4,7-12,21-22,33H,5-6,13-17H2,1H3,(H,27,32)(H,28,29)(H,30,31)/t21-,22-/m0/s1
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n/an/a 40n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
In vitro inhibition of human Endothelin converting Enzyme-1 activity

Bioorg Med Chem Lett 10: 2037-9 (2001)


BindingDB Entry DOI: 10.7270/Q2K35SW0
More data for this
Ligand-Target Pair
Endothelin-converting enzyme 1


(Homo sapiens (Human))		BDBM50091889
PNG
((S)-3-Biphenyl-4-yl-2-{[1-((S)-2-mercapto-hexanoyl...)
Show SMILES CCCC[C@H](S)C(=O)NC1(CCCC1)C(=O)N[C@@H](Cc1ccc(cc1)-c1ccccc1)C(O)=O
Show InChI InChI=1S/C27H34N2O4S/c1-2-3-11-23(34)24(30)29-27(16-7-8-17-27)26(33)28-22(25(31)32)18-19-12-14-21(15-13-19)20-9-5-4-6-10-20/h4-6,9-10,12-15,22-23,34H,2-3,7-8,11,16-18H2,1H3,(H,28,33)(H,29,30)(H,31,32)/t22-,23-/m0/s1
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n/an/a 54n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
In vitro inhibition of human Endothelin converting Enzyme-1 activity

Bioorg Med Chem Lett 10: 2037-9 (2001)


BindingDB Entry DOI: 10.7270/Q2K35SW0
More data for this
Ligand-Target Pair
Endothelin-converting enzyme 1


(Homo sapiens (Human))		BDBM50048319
PNG
((S)-3-Biphenyl-4-yl-2-{[1-((S)-2-mercapto-3-methyl...)
Show SMILES CC(C)[C@H](S)C(=O)NC1(CCCC1)C(=O)N[C@@H](Cc1ccc(cc1)-c1ccccc1)C(O)=O
Show InChI InChI=1S/C26H32N2O4S/c1-17(2)22(33)23(29)28-26(14-6-7-15-26)25(32)27-21(24(30)31)16-18-10-12-20(13-11-18)19-8-4-3-5-9-19/h3-5,8-13,17,21-22,33H,6-7,14-16H2,1-2H3,(H,27,32)(H,28,29)(H,30,31)/t21-,22-/m0/s1
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n/an/a 77n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
In vitro inhibition of human Endothelin converting Enzyme-1 activity

Bioorg Med Chem Lett 10: 2037-9 (2001)


BindingDB Entry DOI: 10.7270/Q2K35SW0
More data for this
Ligand-Target Pair
Endothelin-converting enzyme 1


(Homo sapiens (Human))		BDBM50403795
PNG
(CHEMBL2115491)
Show SMILES CC[C@@H](C)[C@H](S)C(=O)NC1(CCCC1)C(=O)N[C@@H](Cc1ccc(cc1)-c1ccccc1)C(O)=O
Show InChI InChI=1S/C27H34N2O4S/c1-3-18(2)23(34)24(30)29-27(15-7-8-16-27)26(33)28-22(25(31)32)17-19-11-13-21(14-12-19)20-9-5-4-6-10-20/h4-6,9-14,18,22-23,34H,3,7-8,15-17H2,1-2H3,(H,28,33)(H,29,30)(H,31,32)/t18-,22+,23+/m1/s1
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n/an/a 97n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
In vitro inhibition of human Endothelin converting Enzyme-1 activity

Bioorg Med Chem Lett 10: 2037-9 (2001)


BindingDB Entry DOI: 10.7270/Q2K35SW0
More data for this
Ligand-Target Pair
Endothelin-converting enzyme 1


(Homo sapiens (Human))		BDBM50091887
PNG
((S)-3-Biphenyl-4-yl-2-{[1-((S)-2-mercapto-3-methyl...)
Show SMILES CC[C@H](C)[C@H](S)C(=O)NC1(CCCC1)C(=O)N[C@@H](Cc1ccc(cc1)-c1ccccc1)C(O)=O
Show InChI InChI=1S/C27H34N2O4S/c1-3-18(2)23(34)24(30)29-27(15-7-8-16-27)26(33)28-22(25(31)32)17-19-11-13-21(14-12-19)20-9-5-4-6-10-20/h4-6,9-14,18,22-23,34H,3,7-8,15-17H2,1-2H3,(H,28,33)(H,29,30)(H,31,32)/t18?,22-,23-/m0/s1
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n/an/a 120n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
In vitro inhibition of human Endothelin converting Enzyme-1 activity

Bioorg Med Chem Lett 10: 2037-9 (2001)


BindingDB Entry DOI: 10.7270/Q2K35SW0
More data for this
Ligand-Target Pair
Endothelin-converting enzyme 1


(Homo sapiens (Human))		BDBM50091885
PNG
((S)-3-Biphenyl-4-yl-2-{[1-((S)-2-mercapto-3-methox...)
Show SMILES COC(C)[C@H](S)C(=O)NC1(CCCC1)C(=O)N[C@@H](Cc1ccc(cc1)-c1ccccc1)C(O)=O
Show InChI InChI=1S/C26H32N2O5S/c1-17(33-2)22(34)23(29)28-26(14-6-7-15-26)25(32)27-21(24(30)31)16-18-10-12-20(13-11-18)19-8-4-3-5-9-19/h3-5,8-13,17,21-22,34H,6-7,14-16H2,1-2H3,(H,27,32)(H,28,29)(H,30,31)/t17?,21-,22-/m0/s1
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n/an/a 140n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
In vitro inhibition of human Endothelin converting Enzyme-1 activity

Bioorg Med Chem Lett 10: 2037-9 (2001)


BindingDB Entry DOI: 10.7270/Q2K35SW0
More data for this
Ligand-Target Pair
Endothelin-converting enzyme 1


(Homo sapiens (Human))		BDBM50091877
PNG
((S)-3-Biphenyl-4-yl-2-{[1-((R)-2-mercapto-hexanoyl...)
Show SMILES CCCC[C@@H](S)C(=O)NC1(CCCC1)C(=O)N[C@@H](Cc1ccc(cc1)-c1ccccc1)C(O)=O
Show InChI InChI=1S/C27H34N2O4S/c1-2-3-11-23(34)24(30)29-27(16-7-8-17-27)26(33)28-22(25(31)32)18-19-12-14-21(15-13-19)20-9-5-4-6-10-20/h4-6,9-10,12-15,22-23,34H,2-3,7-8,11,16-18H2,1H3,(H,28,33)(H,29,30)(H,31,32)/t22-,23?/m0/s1
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n/an/a 170n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
In vitro inhibition of human Endothelin converting Enzyme-1 activity

Bioorg Med Chem Lett 10: 2037-9 (2001)


BindingDB Entry DOI: 10.7270/Q2K35SW0
More data for this
Ligand-Target Pair
Endothelin-converting enzyme 1


(Homo sapiens (Human))		BDBM50091879
PNG
((S)-3-Biphenyl-4-yl-2-{[1-((S)-3-hydroxy-2-mercapt...)
Show SMILES OC[C@H](S)C(=O)NC1(CCCC1)C(=O)N[C@@H](Cc1ccc(cc1)-c1ccccc1)C(O)=O
Show InChI InChI=1S/C24H28N2O5S/c27-15-20(32)21(28)26-24(12-4-5-13-24)23(31)25-19(22(29)30)14-16-8-10-18(11-9-16)17-6-2-1-3-7-17/h1-3,6-11,19-20,27,32H,4-5,12-15H2,(H,25,31)(H,26,28)(H,29,30)/t19-,20-/m0/s1
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n/an/a 200n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
In vitro inhibition of human Endothelin converting Enzyme-1 activity

Bioorg Med Chem Lett 10: 2037-9 (2001)


BindingDB Entry DOI: 10.7270/Q2K35SW0
More data for this
Ligand-Target Pair
Endothelin-converting enzyme 1


(Homo sapiens (Human))		BDBM50091880
PNG
((S)-3-Biphenyl-4-yl-2-{[1-((R)-2-mercapto-4-methyl...)
Show SMILES CC(C)C[C@@H](S)C(=O)NC1(CCCC1)C(=O)N[C@@H](Cc1ccc(cc1)-c1ccccc1)C(O)=O
Show InChI InChI=1S/C27H34N2O4S/c1-18(2)16-23(34)24(30)29-27(14-6-7-15-27)26(33)28-22(25(31)32)17-19-10-12-21(13-11-19)20-8-4-3-5-9-20/h3-5,8-13,18,22-23,34H,6-7,14-17H2,1-2H3,(H,28,33)(H,29,30)(H,31,32)/t22-,23?/m0/s1
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n/an/a 210n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
In vitro inhibition of human Endothelin converting Enzyme-1 activity

Bioorg Med Chem Lett 10: 2037-9 (2001)


BindingDB Entry DOI: 10.7270/Q2K35SW0
More data for this
Ligand-Target Pair
Endothelin-converting enzyme 1


(Homo sapiens (Human))		BDBM50091890
PNG
((S)-3-Biphenyl-4-yl-2-{[1-((R)-2-mercapto-pentanoy...)
Show SMILES CCC[C@@H](S)C(=O)NC1(CCCC1)C(=O)N[C@@H](Cc1ccc(cc1)-c1ccccc1)C(O)=O
Show InChI InChI=1S/C26H32N2O4S/c1-2-8-22(33)23(29)28-26(15-6-7-16-26)25(32)27-21(24(30)31)17-18-11-13-20(14-12-18)19-9-4-3-5-10-19/h3-5,9-14,21-22,33H,2,6-8,15-17H2,1H3,(H,27,32)(H,28,29)(H,30,31)/t21-,22?/m0/s1
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n/an/a 240n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
In vitro inhibition of human Endothelin converting Enzyme-1 activity

Bioorg Med Chem Lett 10: 2037-9 (2001)


BindingDB Entry DOI: 10.7270/Q2K35SW0
More data for this
Ligand-Target Pair
Endothelin-converting enzyme 1


(Homo sapiens (Human))		BDBM50091884
PNG
((S)-3-Biphenyl-4-yl-2-{[1-((S)-2-mercapto-3-phenyl...)
Show SMILES OC(=O)[C@H](Cc1ccc(cc1)-c1ccccc1)NC(=O)C1(CCCC1)NC(=O)[C@@H](S)Cc1ccccc1
Show InChI InChI=1S/C30H32N2O4S/c33-27(26(37)20-21-9-3-1-4-10-21)32-30(17-7-8-18-30)29(36)31-25(28(34)35)19-22-13-15-24(16-14-22)23-11-5-2-6-12-23/h1-6,9-16,25-26,37H,7-8,17-20H2,(H,31,36)(H,32,33)(H,34,35)/t25-,26-/m0/s1
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n/an/a 280n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
In vitro inhibition of human Endothelin converting Enzyme-1 activity

Bioorg Med Chem Lett 10: 2037-9 (2001)


BindingDB Entry DOI: 10.7270/Q2K35SW0
More data for this
Ligand-Target Pair
Endothelin-converting enzyme 1


(Homo sapiens (Human))		BDBM50403794
PNG
(CHEMBL2114468)
Show SMILES CC[C@@H](C)[C@@H](S)C(=O)NC1(CCCC1)C(=O)N[C@@H](Cc1ccc(cc1)-c1ccccc1)C(O)=O
Show InChI InChI=1S/C27H34N2O4S/c1-3-18(2)23(34)24(30)29-27(15-7-8-16-27)26(33)28-22(25(31)32)17-19-11-13-21(14-12-19)20-9-5-4-6-10-20/h4-6,9-14,18,22-23,34H,3,7-8,15-17H2,1-2H3,(H,28,33)(H,29,30)(H,31,32)/t18-,22+,23-/m1/s1
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n/an/a 410n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
In vitro inhibition of human Endothelin converting Enzyme-1 activity

Bioorg Med Chem Lett 10: 2037-9 (2001)


BindingDB Entry DOI: 10.7270/Q2K35SW0
More data for this
Ligand-Target Pair
Endothelin-converting enzyme 1


(Homo sapiens (Human))		BDBM50091886
PNG
((S)-3-Biphenyl-4-yl-2-{[1-(2-mercapto-2-methyl-pro...)
Show SMILES CC(C)(S)C(=O)NC1(CCCC1)C(=O)N[C@@H](Cc1ccc(cc1)-c1ccccc1)C(O)=O
Show InChI InChI=1S/C25H30N2O4S/c1-24(2,32)22(30)27-25(14-6-7-15-25)23(31)26-20(21(28)29)16-17-10-12-19(13-11-17)18-8-4-3-5-9-18/h3-5,8-13,20,32H,6-7,14-16H2,1-2H3,(H,26,31)(H,27,30)(H,28,29)/t20-/m0/s1
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n/an/a 510n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
In vitro inhibition of human Endothelin converting Enzyme-1 activity

Bioorg Med Chem Lett 10: 2037-9 (2001)


BindingDB Entry DOI: 10.7270/Q2K35SW0
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%