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Compile Data Set for Download or QSAR

Found 37 hits with Last Name = 'bruseo' and Initial = 'cw'   
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))
BDBM50119751
PNG
(2-{[1-(2-Mercapto-4-methyl-pentanoylamino)-cyclope...)
Show SMILES CC(C)C[C@H](S)C(=O)NC1(CCCC1)C(=O)N[C@@H](Cc1ccc(nc1)-c1cccs1)C(O)=O
Show InChI InChI=1S/C24H31N3O4S2/c1-15(2)12-19(32)21(28)27-24(9-3-4-10-24)23(31)26-18(22(29)30)13-16-7-8-17(25-14-16)20-6-5-11-33-20/h5-8,11,14-15,18-19,32H,3-4,9-10,12-13H2,1-2H3,(H,26,31)(H,27,28)(H,29,30)/t18-,19-/m0/s1
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n/an/a 9.5n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
In vitro inhibition of Endothelin-converting enzyme 1.


Bioorg Med Chem Lett 12: 3059-62 (2002)


BindingDB Entry DOI: 10.7270/Q26D5SCZ
More data for this
Ligand-Target Pair
Endothelin-converting enzyme 1


(Homo sapiens (Human))
BDBM50119742
PNG
(2-{[1-(2-Mercapto-4-methyl-pentanoylamino)-cyclope...)
Show SMILES CC(C)C[C@H](S)C(=O)NC1(CCCC1)C(=O)NC(Cc1ccc(nc1)-c1ccsc1)C(O)=O
Show InChI InChI=1S/C24H31N3O4S2/c1-15(2)11-20(32)21(28)27-24(8-3-4-9-24)23(31)26-19(22(29)30)12-16-5-6-18(25-13-16)17-7-10-33-14-17/h5-7,10,13-15,19-20,32H,3-4,8-9,11-12H2,1-2H3,(H,26,31)(H,27,28)(H,29,30)/t19?,20-/m0/s1
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n/an/a 9.80n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
In vitro inhibition of Endothelin-converting enzyme 1.


Bioorg Med Chem Lett 12: 3059-62 (2002)


BindingDB Entry DOI: 10.7270/Q26D5SCZ
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 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))
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 Endothelin-converting enzyme 1.


Bioorg Med Chem Lett 12: 3059-62 (2002)


BindingDB Entry DOI: 10.7270/Q26D5SCZ
More data for this
Ligand-Target Pair
Endothelin-converting enzyme 1


(Homo sapiens (Human))
BDBM50119746
PNG
(2-{[1-((S)-3-Cyclohexyl-2-mercapto-propionylamino)...)
Show SMILES OC(=O)C(Cc1ccc(nc1)-c1ccsc1)NC(=O)C1(CCCC1)NC(=O)[C@@H](S)CC1CCCCC1
Show InChI InChI=1S/C27H35N3O4S2/c31-24(23(35)15-18-6-2-1-3-7-18)30-27(11-4-5-12-27)26(34)29-22(25(32)33)14-19-8-9-21(28-16-19)20-10-13-36-17-20/h8-10,13,16-18,22-23,35H,1-7,11-12,14-15H2,(H,29,34)(H,30,31)(H,32,33)/t22?,23-/m0/s1
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n/an/a 23n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
In vitro inhibition of Endothelin-converting enzyme 1.


Bioorg Med Chem Lett 12: 3059-62 (2002)


BindingDB Entry DOI: 10.7270/Q26D5SCZ
More data for this
Ligand-Target Pair
Endothelin-converting enzyme 1


(Homo sapiens (Human))
BDBM50119757
PNG
(2-{[1-((S)-2-Mercapto-hexanoylamino)-cyclopentanec...)
Show SMILES CCCC[C@H](S)C(=O)NC1(CCCC1)C(=O)NC(Cc1ccc(nc1)-c1ccsc1)C(O)=O
Show InChI InChI=1S/C24H31N3O4S2/c1-2-3-6-20(32)21(28)27-24(10-4-5-11-24)23(31)26-19(22(29)30)13-16-7-8-18(25-14-16)17-9-12-33-15-17/h7-9,12,14-15,19-20,32H,2-6,10-11,13H2,1H3,(H,26,31)(H,27,28)(H,29,30)/t19?,20-/m0/s1
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n/an/a 24n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
In vitro inhibition of Endothelin-converting enzyme 1.


Bioorg Med Chem Lett 12: 3059-62 (2002)


BindingDB Entry DOI: 10.7270/Q26D5SCZ
More data for this
Ligand-Target Pair
Endothelin-converting enzyme 1


(Homo sapiens (Human))
BDBM50119748
PNG
(2-{[1-(2-Mercapto-pentanoylamino)-cyclopentanecarb...)
Show SMILES CCC[C@H](S)C(=O)NC1(CCCC1)C(=O)NC(Cc1ccc(nc1)-c1ccsc1)C(O)=O
Show InChI InChI=1S/C23H29N3O4S2/c1-2-5-19(31)20(27)26-23(9-3-4-10-23)22(30)25-18(21(28)29)12-15-6-7-17(24-13-15)16-8-11-32-14-16/h6-8,11,13-14,18-19,31H,2-5,9-10,12H2,1H3,(H,25,30)(H,26,27)(H,28,29)/t18?,19-/m0/s1
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n/an/a 27n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
In vitro inhibition of Endothelin-converting enzyme 1.


Bioorg Med Chem Lett 12: 3059-62 (2002)


BindingDB Entry DOI: 10.7270/Q26D5SCZ
More data for this
Ligand-Target Pair
Endothelin-converting enzyme 1


(Homo sapiens (Human))
BDBM50119744
PNG
(2-{[1-(2-Mercapto-3-methyl-butyrylamino)-cyclopent...)
Show SMILES CC(C)[C@H](S)C(=O)NC1(CCCC1)C(=O)NC(Cc1ccc(nc1)-c1ccsc1)C(O)=O
Show InChI InChI=1S/C23H29N3O4S2/c1-14(2)19(31)20(27)26-23(8-3-4-9-23)22(30)25-18(21(28)29)11-15-5-6-17(24-12-15)16-7-10-32-13-16/h5-7,10,12-14,18-19,31H,3-4,8-9,11H2,1-2H3,(H,25,30)(H,26,27)(H,28,29)/t18?,19-/m0/s1
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n/an/a 30n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
In vitro inhibition of Endothelin-converting enzyme 1.


Bioorg Med Chem Lett 12: 3059-62 (2002)


BindingDB Entry DOI: 10.7270/Q26D5SCZ
More data for this
Ligand-Target Pair
Endothelin-converting enzyme 1


(Homo sapiens (Human))
BDBM50119758
PNG
(3-(6-Furan-3-yl-pyridin-3-yl)-2-{[1-(2-mercapto-3-...)
Show SMILES CC(C)[C@H](S)C(=O)NC1(CCCC1)C(=O)NC(Cc1ccc(nc1)-c1ccoc1)C(O)=O
Show InChI InChI=1S/C23H29N3O5S/c1-14(2)19(32)20(27)26-23(8-3-4-9-23)22(30)25-18(21(28)29)11-15-5-6-17(24-12-15)16-7-10-31-13-16/h5-7,10,12-14,18-19,32H,3-4,8-9,11H2,1-2H3,(H,25,30)(H,26,27)(H,28,29)/t18?,19-/m0/s1
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n/an/a 39n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
In vitro inhibition of Endothelin-converting enzyme 1.


Bioorg Med Chem Lett 12: 3059-62 (2002)


BindingDB Entry DOI: 10.7270/Q26D5SCZ
More data for this
Ligand-Target Pair
Endothelin-converting enzyme 1


(Homo sapiens (Human))
BDBM50119749
PNG
(3-[2,3']Bipyridinyl-5-yl-2-{[1-(2-mercapto-3-methy...)
Show SMILES CC(C)[C@H](S)C(=O)NC1(CCCC1)C(=O)NC(Cc1ccc(nc1)-c1cccnc1)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)12-16-7-8-18(26-13-16)17-6-5-11-25-14-17/h5-8,11,13-15,19-20,33H,3-4,9-10,12H2,1-2H3,(H,27,32)(H,28,29)(H,30,31)/t19?,20-/m0/s1
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n/an/a 41n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
In vitro inhibition of Endothelin-converting enzyme 1.


Bioorg Med Chem Lett 12: 3059-62 (2002)


BindingDB Entry DOI: 10.7270/Q26D5SCZ
More data for this
Ligand-Target Pair
Endothelin-converting enzyme 1


(Homo sapiens (Human))
BDBM50119750
PNG
(3-(6-Furan-2-yl-pyridin-3-yl)-2-{[1-(2-mercapto-3-...)
Show SMILES CC(C)[C@H](S)C(=O)NC1(CCCC1)C(=O)NC(Cc1ccc(nc1)-c1ccco1)C(O)=O
Show InChI InChI=1S/C23H29N3O5S/c1-14(2)19(32)20(27)26-23(9-3-4-10-23)22(30)25-17(21(28)29)12-15-7-8-16(24-13-15)18-6-5-11-31-18/h5-8,11,13-14,17,19,32H,3-4,9-10,12H2,1-2H3,(H,25,30)(H,26,27)(H,28,29)/t17?,19-/m0/s1
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n/an/a 43n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
In vitro inhibition of Endothelin-converting enzyme 1.


Bioorg Med Chem Lett 12: 3059-62 (2002)


BindingDB Entry DOI: 10.7270/Q26D5SCZ
More data for this
Ligand-Target Pair
Endothelin-converting enzyme 1


(Homo sapiens (Human))
BDBM50119756
PNG
(2-{[1-(2-Mercapto-3-methyl-butyrylamino)-cyclopent...)
Show SMILES CC(C)[C@H](S)C(=O)NC1(CCCC1)C(=O)NC(Cc1ccc(nc1)-c1cccs1)C(O)=O
Show InChI InChI=1S/C23H29N3O4S2/c1-14(2)19(31)20(27)26-23(9-3-4-10-23)22(30)25-17(21(28)29)12-15-7-8-16(24-13-15)18-6-5-11-32-18/h5-8,11,13-14,17,19,31H,3-4,9-10,12H2,1-2H3,(H,25,30)(H,26,27)(H,28,29)/t17?,19-/m0/s1
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n/an/a 49n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
In vitro inhibition of Endothelin-converting enzyme 1.


Bioorg Med Chem Lett 12: 3059-62 (2002)


BindingDB Entry DOI: 10.7270/Q26D5SCZ
More data for this
Ligand-Target Pair
Endothelin-converting enzyme 1


(Homo sapiens (Human))
BDBM50119753
PNG
(2-{[1-((S)-2-Mercapto-4-methylsulfanyl-butyrylamin...)
Show SMILES CSCC[C@H](S)C(=O)NC1(CCCC1)C(=O)NC(Cc1ccc(nc1)-c1ccsc1)C(O)=O
Show InChI InChI=1S/C23H29N3O4S3/c1-32-10-7-19(31)20(27)26-23(8-2-3-9-23)22(30)25-18(21(28)29)12-15-4-5-17(24-13-15)16-6-11-33-14-16/h4-6,11,13-14,18-19,31H,2-3,7-10,12H2,1H3,(H,25,30)(H,26,27)(H,28,29)/t18?,19-/m0/s1
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n/an/a 55n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
In vitro inhibition of Endothelin-converting enzyme 1.


Bioorg Med Chem Lett 12: 3059-62 (2002)


BindingDB Entry DOI: 10.7270/Q26D5SCZ
More data for this
Ligand-Target Pair
Endothelin-converting enzyme 1


(Homo sapiens (Human))
BDBM50119747
PNG
(2-{[1-((R)-2-Mercapto-hexanoylamino)-cyclopentanec...)
Show SMILES CCCC[C@@H](S)C(=O)NC1(CCCC1)C(=O)NC(Cc1ccc(nc1)-c1ccsc1)C(O)=O
Show InChI InChI=1S/C24H31N3O4S2/c1-2-3-6-20(32)21(28)27-24(10-4-5-11-24)23(31)26-19(22(29)30)13-16-7-8-18(25-14-16)17-9-12-33-15-17/h7-9,12,14-15,19-20,32H,2-6,10-11,13H2,1H3,(H,26,31)(H,27,28)(H,29,30)
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n/an/a 56n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
In vitro inhibition of Endothelin-converting enzyme 1.


Bioorg Med Chem Lett 12: 3059-62 (2002)


BindingDB Entry DOI: 10.7270/Q26D5SCZ
More data for this
Ligand-Target Pair
Endothelin-converting enzyme 1


(Homo sapiens (Human))
BDBM50119741
PNG
(3-[6-(3-Amino-phenyl)-pyridin-3-yl]-2-{[1-(2-merca...)
Show SMILES CC(C)[C@H](S)C(=O)NC1(CCCC1)C(=O)NC(Cc1ccc(nc1)-c1cccc(N)c1)C(O)=O
Show InChI InChI=1S/C25H32N4O4S/c1-15(2)21(34)22(30)29-25(10-3-4-11-25)24(33)28-20(23(31)32)12-16-8-9-19(27-14-16)17-6-5-7-18(26)13-17/h5-9,13-15,20-21,34H,3-4,10-12,26H2,1-2H3,(H,28,33)(H,29,30)(H,31,32)/t20?,21-/m0/s1
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Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
In vitro inhibition of Endothelin-converting enzyme 1.


Bioorg Med Chem Lett 12: 3059-62 (2002)


BindingDB Entry DOI: 10.7270/Q26D5SCZ
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 Endothelin-converting enzyme 1.


Bioorg Med Chem Lett 12: 3059-62 (2002)


BindingDB Entry DOI: 10.7270/Q26D5SCZ
More data for this
Ligand-Target Pair
Endothelin-converting enzyme 1


(Homo sapiens (Human))
BDBM50119745
PNG
(2-{[1-(2-Mercapto-3-methyl-butyrylamino)-cyclopent...)
Show SMILES CC(C)[C@H](S)C(=O)NC1(CCCC1)C(=O)NC(Cc1ccc(nc1)-c1ccccc1)C(O)=O
Show InChI InChI=1S/C25H31N3O4S/c1-16(2)21(33)22(29)28-25(12-6-7-13-25)24(32)27-20(23(30)31)14-17-10-11-19(26-15-17)18-8-4-3-5-9-18/h3-5,8-11,15-16,20-21,33H,6-7,12-14H2,1-2H3,(H,27,32)(H,28,29)(H,30,31)/t20?,21-/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 Endothelin-converting enzyme 1.


Bioorg Med Chem Lett 12: 3059-62 (2002)


BindingDB Entry DOI: 10.7270/Q26D5SCZ
More data for this
Ligand-Target Pair
Endothelin-converting enzyme 1


(Homo sapiens (Human))
BDBM50119743
PNG
(2-{[1-(2-Mercapto-pentanoylamino)-cyclopentanecarb...)
Show SMILES CCC[C@@H](S)C(=O)NC1(CCCC1)C(=O)NC(Cc1ccc(nc1)-c1ccsc1)C(O)=O
Show InChI InChI=1S/C23H29N3O4S2/c1-2-5-19(31)20(27)26-23(9-3-4-10-23)22(30)25-18(21(28)29)12-15-6-7-17(24-13-15)16-8-11-32-14-16/h6-8,11,13-14,18-19,31H,2-5,9-10,12H2,1H3,(H,25,30)(H,26,27)(H,28,29)
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Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
In vitro inhibition of Endothelin-converting enzyme 1.


Bioorg Med Chem Lett 12: 3059-62 (2002)


BindingDB Entry DOI: 10.7270/Q26D5SCZ
More data for this
Ligand-Target Pair
Endothelin-converting enzyme 1


(Homo sapiens (Human))
BDBM50119752
PNG
(2-{[1-(2-Mercapto-3-methyl-butyrylamino)-cyclopent...)
Show SMILES CC(C)[C@H](S)C(=O)NC1(CCCC1)C(=O)NC(Cc1ccc(nc1)-c1cccc(c1)[N+]([O-])=O)C(O)=O
Show InChI InChI=1S/C25H30N4O6S/c1-15(2)21(36)22(30)28-25(10-3-4-11-25)24(33)27-20(23(31)32)12-16-8-9-19(26-14-16)17-6-5-7-18(13-17)29(34)35/h5-9,13-15,20-21,36H,3-4,10-12H2,1-2H3,(H,27,33)(H,28,30)(H,31,32)/t20?,21-/m0/s1
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n/an/a 98n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
In vitro inhibition of Endothelin-converting enzyme 1.


Bioorg Med Chem Lett 12: 3059-62 (2002)


BindingDB Entry DOI: 10.7270/Q26D5SCZ
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))
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 inhibition of Endothelin-converting enzyme 1.


Bioorg Med Chem Lett 12: 3059-62 (2002)


BindingDB Entry DOI: 10.7270/Q26D5SCZ
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))
BDBM50119754
PNG
(3-[6-(3-Acetylamino-phenyl)-pyridin-3-yl]-2-{[1-(2...)
Show SMILES CC(C)[C@H](S)C(=O)NC1(CCCC1)C(=O)NC(Cc1ccc(nc1)-c1cccc(NC(C)=O)c1)C(O)=O
Show InChI InChI=1S/C27H34N4O5S/c1-16(2)23(37)24(33)31-27(11-4-5-12-27)26(36)30-22(25(34)35)13-18-9-10-21(28-15-18)19-7-6-8-20(14-19)29-17(3)32/h6-10,14-16,22-23,37H,4-5,11-13H2,1-3H3,(H,29,32)(H,30,36)(H,31,33)(H,34,35)/t22?,23-/m0/s1
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Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
In vitro inhibition of Endothelin-converting enzyme 1.


Bioorg Med Chem Lett 12: 3059-62 (2002)


BindingDB Entry DOI: 10.7270/Q26D5SCZ
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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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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n/an/a 320n/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))
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))
BDBM50119755
PNG
(2-{[1-(2-Mercapto-3-methyl-butyrylamino)-cyclopent...)
Show SMILES COc1ccccc1-c1ccc(CC(NC(=O)C2(CCCC2)NC(=O)[C@@H](S)C(C)C)C(O)=O)cn1
Show InChI InChI=1S/C26H33N3O5S/c1-16(2)22(35)23(30)29-26(12-6-7-13-26)25(33)28-20(24(31)32)14-17-10-11-19(27-15-17)18-8-4-5-9-21(18)34-3/h4-5,8-11,15-16,20,22,35H,6-7,12-14H2,1-3H3,(H,28,33)(H,29,30)(H,31,32)/t20?,22-/m0/s1
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Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
In vitro inhibition of Endothelin-converting enzyme 1.


Bioorg Med Chem Lett 12: 3059-62 (2002)


BindingDB Entry DOI: 10.7270/Q26D5SCZ
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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n/an/a 810n/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))
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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PubMed
n/an/a 990n/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