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PubMed code 11212114

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))		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 inhibitory activity was tested against Endothelin converting enzyme 1

Bioorg Med Chem Lett 11: 375-8 (2001)


BindingDB Entry DOI: 10.7270/Q2HH6JC8
More data for this
Ligand-Target Pair
Endothelin-converting enzyme 1


(Homo sapiens (Human))		BDBM50096753
PNG
(2-{[1-((S)-2-Mercapto-3-methyl-1-oxo-butylamino)-c...)
Show SMILES CC(C)[C@H](S)C(=O)NC1(CCCC1)C(=O)NC(Cc1ccc(cc1)-c1cncnc1)C(O)=O
Show InChI InChI=1S/C24H30N4O4S/c1-15(2)20(33)21(29)28-24(9-3-4-10-24)23(32)27-19(22(30)31)11-16-5-7-17(8-6-16)18-12-25-14-26-13-18/h5-8,12-15,19-20,33H,3-4,9-11H2,1-2H3,(H,27,32)(H,28,29)(H,30,31)/t19?,20-/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 inhibitory activity was tested against Endothelin converting enzyme 1

Bioorg Med Chem Lett 11: 375-8 (2001)


BindingDB Entry DOI: 10.7270/Q2HH6JC8
More data for this
Ligand-Target Pair
Endothelin-converting enzyme 1


(Homo sapiens (Human))		BDBM50096747
PNG
((S)-2-{[1-((S)-2-Mercapto-3-methyl-1-oxo-butylamin...)
Show SMILES CC(C)[C@H](S)C(=O)NC1(CCCC1)C(=O)N[C@@H](Cc1ccc(cc1)-c1ccsc1)C(O)=O
Show InChI InChI=1S/C24H30N2O4S2/c1-15(2)20(31)21(27)26-24(10-3-4-11-24)23(30)25-19(22(28)29)13-16-5-7-17(8-6-16)18-9-12-32-14-18/h5-9,12,14-15,19-20,31H,3-4,10-11,13H2,1-2H3,(H,25,30)(H,26,27)(H,28,29)/t19-,20-/m0/s1
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n/an/a 130n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
In vitro inhibitory activity was tested against Endothelin converting enzyme 1

Bioorg Med Chem Lett 11: 375-8 (2001)


BindingDB Entry DOI: 10.7270/Q2HH6JC8
More data for this
Ligand-Target Pair
Endothelin-converting enzyme 1


(Homo sapiens (Human))		BDBM50096749
PNG
(2-{[1-((S)-2-Mercapto-3-methyl-1-oxo-butylamino)-c...)
Show SMILES CC(C)[C@H](S)C(=O)NC1(CCCC1)C(=O)NC(Cc1ccc(cc1)-c1cccnc1)C(O)=O
Show InChI InChI=1S/C25H31N3O4S/c1-16(2)21(33)22(29)28-25(11-3-4-12-25)24(32)27-20(23(30)31)14-17-7-9-18(10-8-17)19-6-5-13-26-15-19/h5-10,13,15-16,20-21,33H,3-4,11-12,14H2,1-2H3,(H,27,32)(H,28,29)(H,30,31)/t20?,21-/m0/s1
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n/an/a 150n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
In vitro inhibitory activity was tested against Endothelin converting enzyme 1

Bioorg Med Chem Lett 11: 375-8 (2001)


BindingDB Entry DOI: 10.7270/Q2HH6JC8
More data for this
Ligand-Target Pair
Endothelin-converting enzyme 1


(Homo sapiens (Human))		BDBM50096758
PNG
((S)-2-{[1-((S)-2-Mercapto-3-methyl-1-oxo-butylamin...)
Show SMILES CC(C)[C@H](S)C(=O)NC1(CCCC1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(O)=O
Show InChI InChI=1S/C24H30N2O4S/c1-15(2)20(31)21(27)26-24(11-5-6-12-24)23(30)25-19(22(28)29)14-16-9-10-17-7-3-4-8-18(17)13-16/h3-4,7-10,13,15,19-20,31H,5-6,11-12,14H2,1-2H3,(H,25,30)(H,26,27)(H,28,29)/t19-,20-/m0/s1
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n/an/a 180n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
In vitro inhibitory activity was tested against Endothelin converting enzyme 1

Bioorg Med Chem Lett 11: 375-8 (2001)


BindingDB Entry DOI: 10.7270/Q2HH6JC8
More data for this
Ligand-Target Pair
Endothelin-converting enzyme 1


(Homo sapiens (Human))		BDBM50096756
PNG
(2-{[1-((S)-2-Mercapto-3-methyl-1-oxo-butylamino)-c...)
Show SMILES CC(C)[C@H](S)C(=O)NC1(CCCC1)C(=O)NC(Cc1ccc(cc1)-c1ccccn1)C(O)=O
Show InChI InChI=1S/C25H31N3O4S/c1-16(2)21(33)22(29)28-25(12-4-5-13-25)24(32)27-20(23(30)31)15-17-8-10-18(11-9-17)19-7-3-6-14-26-19/h3,6-11,14,16,20-21,33H,4-5,12-13,15H2,1-2H3,(H,27,32)(H,28,29)(H,30,31)/t20?,21-/m0/s1
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n/an/a 220n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
In vitro inhibitory activity was tested against Endothelin converting enzyme 1

Bioorg Med Chem Lett 11: 375-8 (2001)


BindingDB Entry DOI: 10.7270/Q2HH6JC8
More data for this
Ligand-Target Pair
Endothelin-converting enzyme 1


(Homo sapiens (Human))		BDBM50096748
PNG
((S)-3-(4-Furan-2-yl-phenyl)-2-{[1-((S)-2-mercapto-...)
Show SMILES CC(C)[C@H](S)C(=O)NC1(CCCC1)C(=O)N[C@@H](Cc1ccc(cc1)-c1ccco1)C(O)=O
Show InChI InChI=1S/C24H30N2O5S/c1-15(2)20(32)21(27)26-24(11-3-4-12-24)23(30)25-18(22(28)29)14-16-7-9-17(10-8-16)19-6-5-13-31-19/h5-10,13,15,18,20,32H,3-4,11-12,14H2,1-2H3,(H,25,30)(H,26,27)(H,28,29)/t18-,20-/m0/s1
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Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
In vitro inhibitory activity was tested against Endothelin converting enzyme 1

Bioorg Med Chem Lett 11: 375-8 (2001)


BindingDB Entry DOI: 10.7270/Q2HH6JC8
More data for this
Ligand-Target Pair
Endothelin-converting enzyme 1


(Homo sapiens (Human))		BDBM50096746
PNG
((S)-2-{[1-((S)-2-Mercapto-3-methyl-1-oxo-butylamin...)
Show SMILES CC(C)[C@H](S)C(=O)NC1(CCCC1)C(=O)N[C@@H](Cc1cccc2ccccc12)C(O)=O
Show InChI InChI=1S/C24H30N2O4S/c1-15(2)20(31)21(27)26-24(12-5-6-13-24)23(30)25-19(22(28)29)14-17-10-7-9-16-8-3-4-11-18(16)17/h3-4,7-11,15,19-20,31H,5-6,12-14H2,1-2H3,(H,25,30)(H,26,27)(H,28,29)/t19-,20-/m0/s1
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Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
In vitro inhibitory activity was tested against Endothelin converting enzyme 1

Bioorg Med Chem Lett 11: 375-8 (2001)


BindingDB Entry DOI: 10.7270/Q2HH6JC8
More data for this
Ligand-Target Pair
Endothelin-converting enzyme 1


(Homo sapiens (Human))		BDBM50096752
PNG
(3-(2',3'-Dimethoxy-biphenyl-4-yl)-2-{[1-((S)-2-mer...)
Show SMILES COc1cccc(-c2ccc(CC(NC(=O)C3(CCCC3)NC(=O)[C@@H](S)C(C)C)C(O)=O)cc2)c1OC
Show InChI InChI=1S/C28H36N2O6S/c1-17(2)24(37)25(31)30-28(14-5-6-15-28)27(34)29-21(26(32)33)16-18-10-12-19(13-11-18)20-8-7-9-22(35-3)23(20)36-4/h7-13,17,21,24,37H,5-6,14-16H2,1-4H3,(H,29,34)(H,30,31)(H,32,33)/t21?,24-/m0/s1
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Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
In vitro inhibitory activity was tested against Endothelin converting enzyme 1

Bioorg Med Chem Lett 11: 375-8 (2001)


BindingDB Entry DOI: 10.7270/Q2HH6JC8
More data for this
Ligand-Target Pair
Endothelin-converting enzyme 1


(Homo sapiens (Human))		BDBM50096751
PNG
((S)-2-{[1-((S)-2-Mercapto-3-methyl-1-oxo-butylamin...)
Show SMILES COc1ccccc1-c1ccc(C[C@H](NC(=O)C2(CCCC2)NC(=O)[C@@H](S)C(C)C)C(O)=O)cc1
Show InChI InChI=1S/C27H34N2O5S/c1-17(2)23(35)24(30)29-27(14-6-7-15-27)26(33)28-21(25(31)32)16-18-10-12-19(13-11-18)20-8-4-5-9-22(20)34-3/h4-5,8-13,17,21,23,35H,6-7,14-16H2,1-3H3,(H,28,33)(H,29,30)(H,31,32)/t21-,23-/m0/s1
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Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
In vitro inhibitory activity was tested against Endothelin converting enzyme 1

Bioorg Med Chem Lett 11: 375-8 (2001)


BindingDB Entry DOI: 10.7270/Q2HH6JC8
More data for this
Ligand-Target Pair
Endothelin-converting enzyme 1


(Homo sapiens (Human))		BDBM50096759
PNG
((S)-3-(4-Cyclohexyl-phenyl)-2-{[1-((S)-2-mercapto-...)
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/C26H38N2O4S/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/h10-13,17,19,21-22,33H,3-9,14-16H2,1-2H3,(H,27,32)(H,28,29)(H,30,31)/t21-,22-/m0/s1
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Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
In vitro inhibitory activity was tested against Endothelin converting enzyme 1

Bioorg Med Chem Lett 11: 375-8 (2001)


BindingDB Entry DOI: 10.7270/Q2HH6JC8
More data for this
Ligand-Target Pair
Endothelin-converting enzyme 1


(Homo sapiens (Human))		BDBM50096755
PNG
((S)-3-(3'-Chloro-4'-fluoro-biphenyl-4-yl)-2-{[1-((...)
Show SMILES CC(C)[C@H](S)C(=O)NC1(CCCC1)C(=O)N[C@@H](Cc1ccc(cc1)-c1ccc(F)c(Cl)c1)C(O)=O
Show InChI InChI=1S/C26H30ClFN2O4S/c1-15(2)22(35)23(31)30-26(11-3-4-12-26)25(34)29-21(24(32)33)13-16-5-7-17(8-6-16)18-9-10-20(28)19(27)14-18/h5-10,14-15,21-22,35H,3-4,11-13H2,1-2H3,(H,29,34)(H,30,31)(H,32,33)/t21-,22-/m0/s1
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Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
In vitro inhibitory activity was tested against Endothelin converting enzyme 1

Bioorg Med Chem Lett 11: 375-8 (2001)


BindingDB Entry DOI: 10.7270/Q2HH6JC8
More data for this
Ligand-Target Pair
Endothelin-converting enzyme 1


(Homo sapiens (Human))		BDBM50096754
PNG
((S)-3-(4'-Fluoro-biphenyl-4-yl)-2-{[1-((S)-2-merca...)
Show SMILES CC(C)[C@H](S)C(=O)NC1(CCCC1)C(=O)N[C@@H](Cc1ccc(cc1)-c1ccc(F)cc1)C(O)=O
Show InChI InChI=1S/C26H31FN2O4S/c1-16(2)22(34)23(30)29-26(13-3-4-14-26)25(33)28-21(24(31)32)15-17-5-7-18(8-6-17)19-9-11-20(27)12-10-19/h5-12,16,21-22,34H,3-4,13-15H2,1-2H3,(H,28,33)(H,29,30)(H,31,32)/t21-,22-/m0/s1
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Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
In vitro inhibitory activity was tested against Endothelin converting enzyme 1

Bioorg Med Chem Lett 11: 375-8 (2001)


BindingDB Entry DOI: 10.7270/Q2HH6JC8
More data for this
Ligand-Target Pair
Endothelin-converting enzyme 1


(Homo sapiens (Human))		BDBM50096750
PNG
((S)-2-{[1-((S)-2-Mercapto-3-methyl-1-oxo-butylamin...)
Show SMILES CC(C)[C@H](S)C(=O)NC1(CCCC1)C(=O)N[C@@H](Cc1ccc(cc1)-c1cccc(c1)C(F)(F)F)C(O)=O
Show InChI InChI=1S/C27H31F3N2O4S/c1-16(2)22(37)23(33)32-26(12-3-4-13-26)25(36)31-21(24(34)35)14-17-8-10-18(11-9-17)19-6-5-7-20(15-19)27(28,29)30/h5-11,15-16,21-22,37H,3-4,12-14H2,1-2H3,(H,31,36)(H,32,33)(H,34,35)/t21-,22-/m0/s1
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Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
In vitro inhibitory activity was tested against Endothelin converting enzyme 1

Bioorg Med Chem Lett 11: 375-8 (2001)


BindingDB Entry DOI: 10.7270/Q2HH6JC8
More data for this
Ligand-Target Pair
Endothelin-converting enzyme 1


(Homo sapiens (Human))		BDBM50096760
PNG
((S)-3-(4'-Chloro-biphenyl-4-yl)-2-{[1-((S)-2-merca...)
Show SMILES CC(C)[C@H](S)C(=O)NC1(CCCC1)C(=O)N[C@@H](Cc1ccc(cc1)-c1ccc(Cl)cc1)C(O)=O
Show InChI InChI=1S/C26H31ClN2O4S/c1-16(2)22(34)23(30)29-26(13-3-4-14-26)25(33)28-21(24(31)32)15-17-5-7-18(8-6-17)19-9-11-20(27)12-10-19/h5-12,16,21-22,34H,3-4,13-15H2,1-2H3,(H,28,33)(H,29,30)(H,31,32)/t21-,22-/m0/s1
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Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
In vitro inhibitory activity was tested against Endothelin converting enzyme 1

Bioorg Med Chem Lett 11: 375-8 (2001)


BindingDB Entry DOI: 10.7270/Q2HH6JC8
More data for this
Ligand-Target Pair
Endothelin-converting enzyme 1


(Homo sapiens (Human))		BDBM50096757
PNG
(3-(3',5'-Dimethoxy-biphenyl-4-yl)-2-{[1-((S)-2-mer...)
Show SMILES COc1cc(OC)cc(c1)-c1ccc(CC(NC(=O)C2(CCCC2)NC(=O)[C@@H](S)C(C)C)C(O)=O)cc1
Show InChI InChI=1S/C28H36N2O6S/c1-17(2)24(37)25(31)30-28(11-5-6-12-28)27(34)29-23(26(32)33)13-18-7-9-19(10-8-18)20-14-21(35-3)16-22(15-20)36-4/h7-10,14-17,23-24,37H,5-6,11-13H2,1-4H3,(H,29,34)(H,30,31)(H,32,33)/t23?,24-/m0/s1
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Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
In vitro inhibitory activity was tested against Endothelin converting enzyme 1

Bioorg Med Chem Lett 11: 375-8 (2001)


BindingDB Entry DOI: 10.7270/Q2HH6JC8
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%