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PubMed code 12067547

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 (ECE1)


(Homo sapiens (Human))
BDBM50114917
PNG
((3R,5S)-5-[4-(4-Fluoro-benzyl)-5-methylsulfanyl-4H...)
Show SMILES CSc1nnc([C@@H]2C[C@@H](S)CN2S(=O)(=O)c2ccc3ccccc3c2)n1Cc1ccc(F)cc1
Show InChI InChI=1S/C24H23FN4O2S3/c1-33-24-27-26-23(28(24)14-16-6-9-19(25)10-7-16)22-13-20(32)15-29(22)34(30,31)21-11-8-17-4-2-3-5-18(17)12-21/h2-12,20,22,32H,13-15H2,1H3/t20-,22+/m1/s1
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n/an/a 150n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Tested for inhibitory concentration against human Endothelin-converting enzyme 1 at 10 microM


Bioorg Med Chem Lett 12: 1727-30 (2002)


Article DOI: 10.1016/s0960-894x(02)00254-8
BindingDB Entry DOI: 10.7270/Q2XP748S
More data for this
Ligand-Target Pair
Endothelin-converting enzyme 1 (ECE1)


(Homo sapiens (Human))
BDBM50114905
PNG
((3R,5S)-5-[5-Methylsulfanyl-4-(2,3,5,6-tetrafluoro...)
Show SMILES CSc1nnc([C@@H]2C[C@@H](S)CN2S(=O)(=O)c2ccc3ccccc3c2)n1-c1c(F)c(F)cc(F)c1F
Show InChI InChI=1S/C23H18F4N4O2S3/c1-35-23-29-28-22(31(23)21-19(26)16(24)10-17(25)20(21)27)18-9-14(34)11-30(18)36(32,33)15-7-6-12-4-2-3-5-13(12)8-15/h2-8,10,14,18,34H,9,11H2,1H3/t14-,18+/m1/s1
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n/an/a 250n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Tested for inhibitory concentration against human Endothelin-converting enzyme 1 at 10 microM


Bioorg Med Chem Lett 12: 1727-30 (2002)


Article DOI: 10.1016/s0960-894x(02)00254-8
BindingDB Entry DOI: 10.7270/Q2XP748S
More data for this
Ligand-Target Pair
Endothelin-converting enzyme 1 (ECE1)


(Homo sapiens (Human))
BDBM50114911
PNG
((3R,5S)-1-(Naphthalene-2-sulfonyl)-5-(4-phenyl-5-p...)
Show SMILES CCCSc1nnc([C@@H]2C[C@@H](S)CN2S(=O)(=O)c2ccc3ccccc3c2)n1-c1ccccc1
Show InChI InChI=1S/C25H26N4O2S3/c1-2-14-33-25-27-26-24(29(25)20-10-4-3-5-11-20)23-16-21(32)17-28(23)34(30,31)22-13-12-18-8-6-7-9-19(18)15-22/h3-13,15,21,23,32H,2,14,16-17H2,1H3/t21-,23+/m1/s1
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n/an/a 280n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Tested for inhibitory concentration against human Endothelin-converting enzyme 1 at 10 microM


Bioorg Med Chem Lett 12: 1727-30 (2002)


Article DOI: 10.1016/s0960-894x(02)00254-8
BindingDB Entry DOI: 10.7270/Q2XP748S
More data for this
Ligand-Target Pair
Endothelin-converting enzyme 1 (ECE1)


(Homo sapiens (Human))
BDBM50114908
PNG
((3R,5S)-5-[5-Methylsulfanyl-4-(4-trifluoromethyl-p...)
Show SMILES CSc1nnc([C@@H]2C[C@@H](S)CN2S(=O)(=O)c2ccc3ccccc3c2)n1-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C24H21F3N4O2S3/c1-35-23-29-28-22(31(23)18-9-7-17(8-10-18)24(25,26)27)21-13-19(34)14-30(21)36(32,33)20-11-6-15-4-2-3-5-16(15)12-20/h2-12,19,21,34H,13-14H2,1H3/t19-,21+/m1/s1
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n/an/a 360n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Tested for inhibitory concentration against human Endothelin-converting enzyme 1 at 10 microM


Bioorg Med Chem Lett 12: 1727-30 (2002)


Article DOI: 10.1016/s0960-894x(02)00254-8
BindingDB Entry DOI: 10.7270/Q2XP748S
More data for this
Ligand-Target Pair
Endothelin-converting enzyme 1 (ECE1)


(Homo sapiens (Human))
BDBM50114915
PNG
((3R,5S)-5-(5-Methylsulfanyl-4-phenyl-4H-[1,2,4]tri...)
Show SMILES CSc1nnc([C@@H]2C[C@@H](S)CN2S(=O)(=O)c2ccc3ccccc3c2)n1-c1ccccc1
Show InChI InChI=1S/C23H22N4O2S3/c1-31-23-25-24-22(27(23)18-9-3-2-4-10-18)21-14-19(30)15-26(21)32(28,29)20-12-11-16-7-5-6-8-17(16)13-20/h2-13,19,21,30H,14-15H2,1H3/t19-,21+/m1/s1
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n/an/a 500n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Tested for inhibitory concentration against human Endothelin-converting enzyme 1 at 10 microM


Bioorg Med Chem Lett 12: 1727-30 (2002)


Article DOI: 10.1016/s0960-894x(02)00254-8
BindingDB Entry DOI: 10.7270/Q2XP748S
More data for this
Ligand-Target Pair
Endothelin-converting enzyme 1 (ECE1)


(Homo sapiens (Human))
BDBM50114904
PNG
((3R,5S)-5-(5-Cyclopropylmethylsulfanyl-4-phenyl-4H...)
Show SMILES S[C@@H]1C[C@H](N(C1)S(=O)(=O)c1ccc2ccccc2c1)c1nnc(SCC2CC2)n1-c1ccccc1
Show InChI InChI=1S/C26H26N4O2S3/c31-35(32,23-13-12-19-6-4-5-7-20(19)14-23)29-16-22(33)15-24(29)25-27-28-26(34-17-18-10-11-18)30(25)21-8-2-1-3-9-21/h1-9,12-14,18,22,24,33H,10-11,15-17H2/t22-,24+/m1/s1
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n/an/a 700n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Tested for inhibitory concentration against human Endothelin-converting enzyme 1 at 10 microM


Bioorg Med Chem Lett 12: 1727-30 (2002)


Article DOI: 10.1016/s0960-894x(02)00254-8
BindingDB Entry DOI: 10.7270/Q2XP748S
More data for this
Ligand-Target Pair
Endothelin-converting enzyme 1 (ECE1)


(Homo sapiens (Human))
BDBM50114914
PNG
((3R,5S)-5-(5-Isobutylsulfanyl-4-phenyl-4H-[1,2,4]t...)
Show SMILES CC(C)CSc1nnc([C@@H]2C[C@@H](S)CN2S(=O)(=O)c2ccc3ccccc3c2)n1-c1ccccc1
Show InChI InChI=1S/C26H28N4O2S3/c1-18(2)17-34-26-28-27-25(30(26)21-10-4-3-5-11-21)24-15-22(33)16-29(24)35(31,32)23-13-12-19-8-6-7-9-20(19)14-23/h3-14,18,22,24,33H,15-17H2,1-2H3/t22-,24+/m1/s1
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n/an/a 720n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Tested for inhibitory concentration against human Endothelin-converting enzyme 1 at 10 microM


Bioorg Med Chem Lett 12: 1727-30 (2002)


Article DOI: 10.1016/s0960-894x(02)00254-8
BindingDB Entry DOI: 10.7270/Q2XP748S
More data for this
Ligand-Target Pair
Endothelin-converting enzyme 1 (ECE1)


(Homo sapiens (Human))
BDBM50114916
PNG
((3R,5S)-5-[4-(3-Chloro-4-fluoro-phenyl)-5-methylsu...)
Show SMILES CSc1nnc([C@@H]2C[C@@H](S)CN2S(=O)(=O)c2ccc3ccccc3c2)n1-c1ccc(F)c(Cl)c1
Show InChI InChI=1S/C23H20ClFN4O2S3/c1-33-23-27-26-22(29(23)16-7-9-20(25)19(24)11-16)21-12-17(32)13-28(21)34(30,31)18-8-6-14-4-2-3-5-15(14)10-18/h2-11,17,21,32H,12-13H2,1H3/t17-,21+/m1/s1
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n/an/a 1.20E+3n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Tested for inhibitory concentration against human Endothelin-converting enzyme 1 at 10 microM


Bioorg Med Chem Lett 12: 1727-30 (2002)


Article DOI: 10.1016/s0960-894x(02)00254-8
BindingDB Entry DOI: 10.7270/Q2XP748S
More data for this
Ligand-Target Pair
Endothelin-converting enzyme 1 (ECE1)


(Homo sapiens (Human))
BDBM50114919
PNG
((3R,5S)-5-(5-Methylsulfanyl-4-phenyl-4H-[1,2,4]tri...)
Show SMILES CCCc1ccc(cc1)S(=O)(=O)N1C[C@H](S)C[C@H]1c1nnc(SC)n1-c1ccccc1
Show InChI InChI=1S/C22H26N4O2S3/c1-3-7-16-10-12-19(13-11-16)31(27,28)25-15-18(29)14-20(25)21-23-24-22(30-2)26(21)17-8-5-4-6-9-17/h4-6,8-13,18,20,29H,3,7,14-15H2,1-2H3/t18-,20+/m1/s1
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n/an/a 1.20E+3n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Tested for inhibitory concentration against human Endothelin-converting enzyme 1 at 10 microM


Bioorg Med Chem Lett 12: 1727-30 (2002)


Article DOI: 10.1016/s0960-894x(02)00254-8
BindingDB Entry DOI: 10.7270/Q2XP748S
More data for this
Ligand-Target Pair
Endothelin-converting enzyme 1 (ECE1)


(Homo sapiens (Human))
BDBM50114910
PNG
((3R,5S)-1-(4-Chloro-benzenesulfonyl)-5-(5-methylsu...)
Show SMILES CSc1nnc([C@@H]2C[C@@H](S)CN2S(=O)(=O)c2ccc(Cl)cc2)n1-c1ccccc1
Show InChI InChI=1S/C19H19ClN4O2S3/c1-28-19-22-21-18(24(19)14-5-3-2-4-6-14)17-11-15(27)12-23(17)29(25,26)16-9-7-13(20)8-10-16/h2-10,15,17,27H,11-12H2,1H3/t15-,17+/m1/s1
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n/an/a 1.20E+3n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Tested for inhibitory concentration against human Endothelin-converting enzyme 1 at 10 microM


Bioorg Med Chem Lett 12: 1727-30 (2002)


Article DOI: 10.1016/s0960-894x(02)00254-8
BindingDB Entry DOI: 10.7270/Q2XP748S
More data for this
Ligand-Target Pair
Endothelin-converting enzyme 1 (ECE1)


(Homo sapiens (Human))
BDBM50114906
PNG
((3R,5S)-5-(5-Methylsulfanyl-4-phenyl-4H-[1,2,4]tri...)
Show SMILES CSc1nnc([C@@H]2C[C@@H](S)CN2S(=O)(=O)c2ccc(cc2)C(F)(F)F)n1-c1ccccc1
Show InChI InChI=1S/C20H19F3N4O2S3/c1-31-19-25-24-18(27(19)14-5-3-2-4-6-14)17-11-15(30)12-26(17)32(28,29)16-9-7-13(8-10-16)20(21,22)23/h2-10,15,17,30H,11-12H2,1H3/t15-,17+/m1/s1
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n/an/a 1.30E+3n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Tested for inhibitory concentration against human Endothelin-converting enzyme 1 at 10 microM


Bioorg Med Chem Lett 12: 1727-30 (2002)


Article DOI: 10.1016/s0960-894x(02)00254-8
BindingDB Entry DOI: 10.7270/Q2XP748S
More data for this
Ligand-Target Pair
Endothelin-converting enzyme 1 (ECE1)


(Homo sapiens (Human))
BDBM50114912
PNG
((2S,4R)-4-Mercapto-2-(5-methylsulfanyl-4-phenyl-4H...)
Show SMILES CCCCOC(=O)N1C[C@H](S)C[C@H]1c1nnc(SC)n1-c1ccccc1
Show InChI InChI=1S/C18H24N4O2S2/c1-3-4-10-24-18(23)21-12-14(25)11-15(21)16-19-20-17(26-2)22(16)13-8-6-5-7-9-13/h5-9,14-15,25H,3-4,10-12H2,1-2H3/t14-,15+/m1/s1
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n/an/a 2.70E+3n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Tested for inhibitory concentration against human Endothelin-converting enzyme 1 at 10 microM


Bioorg Med Chem Lett 12: 1727-30 (2002)


Article DOI: 10.1016/s0960-894x(02)00254-8
BindingDB Entry DOI: 10.7270/Q2XP748S
More data for this
Ligand-Target Pair
Endothelin-converting enzyme 1 (ECE1)


(Homo sapiens (Human))
BDBM50114909
PNG
((3R,5S)-5-(5-Methylsulfanyl-4-phenyl-4H-[1,2,4]tri...)
Show SMILES CSc1nnc([C@@H]2C[C@@H](S)CN2S(=O)(=O)c2ccc(C)cc2)n1-c1ccccc1
Show InChI InChI=1S/C20H22N4O2S3/c1-14-8-10-17(11-9-14)29(25,26)23-13-16(27)12-18(23)19-21-22-20(28-2)24(19)15-6-4-3-5-7-15/h3-11,16,18,27H,12-13H2,1-2H3/t16-,18+/m1/s1
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n/an/a 4.40E+3n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Tested for inhibitory concentration against human Endothelin-converting enzyme 1 at 10 microM


Bioorg Med Chem Lett 12: 1727-30 (2002)


Article DOI: 10.1016/s0960-894x(02)00254-8
BindingDB Entry DOI: 10.7270/Q2XP748S
More data for this
Ligand-Target Pair
Endothelin-converting enzyme 1 (ECE1)


(Homo sapiens (Human))
BDBM50114907
PNG
((3R,5S)-1-(4-Fluoro-benzenesulfonyl)-5-(5-methylsu...)
Show SMILES CSc1nnc([C@@H]2C[C@@H](S)CN2S(=O)(=O)c2ccc(F)cc2)n1-c1ccccc1
Show InChI InChI=1S/C19H19FN4O2S3/c1-28-19-22-21-18(24(19)14-5-3-2-4-6-14)17-11-15(27)12-23(17)29(25,26)16-9-7-13(20)8-10-16/h2-10,15,17,27H,11-12H2,1H3/t15-,17+/m1/s1
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n/an/a 8.95E+3n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Tested for inhibitory concentration against human Endothelin-converting enzyme 1 at 10 microM


Bioorg Med Chem Lett 12: 1727-30 (2002)


Article DOI: 10.1016/s0960-894x(02)00254-8
BindingDB Entry DOI: 10.7270/Q2XP748S
More data for this
Ligand-Target Pair
Endothelin-converting enzyme 1 (ECE1)


(Homo sapiens (Human))
BDBM50114918
PNG
((3R,5S)-1-Methanesulfonyl-5-(5-methylsulfanyl-4-ph...)
Show SMILES CSc1nnc([C@@H]2C[C@@H](S)CN2S(C)(=O)=O)n1-c1ccccc1
Show InChI InChI=1S/C14H18N4O2S3/c1-22-14-16-15-13(18(14)10-6-4-3-5-7-10)12-8-11(21)9-17(12)23(2,19)20/h3-7,11-12,21H,8-9H2,1-2H3/t11-,12+/m1/s1
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n/an/a 1.55E+4n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Tested for inhibitory concentration against human Endothelin-converting enzyme 1 at 10 microM


Bioorg Med Chem Lett 12: 1727-30 (2002)


Article DOI: 10.1016/s0960-894x(02)00254-8
BindingDB Entry DOI: 10.7270/Q2XP748S
More data for this
Ligand-Target Pair
Endothelin-converting enzyme 1 (ECE1)


(Homo sapiens (Human))
BDBM50114913
PNG
((2S,4R)-4-Mercapto-2-(5-methylsulfanyl-4-phenyl-4H...)
Show SMILES CSc1nnc([C@@H]2C[C@@H](S)CN2C(=O)Nc2ccc(F)cc2)n1-c1ccccc1
Show InChI InChI=1S/C20H20FN5OS2/c1-29-20-24-23-18(26(20)15-5-3-2-4-6-15)17-11-16(28)12-25(17)19(27)22-14-9-7-13(21)8-10-14/h2-10,16-17,28H,11-12H2,1H3,(H,22,27)/t16-,17+/m1/s1
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n/an/a 1.77E+4n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Tested for inhibitory concentration against human Endothelin-converting enzyme 1 at 10 microM


Bioorg Med Chem Lett 12: 1727-30 (2002)


Article DOI: 10.1016/s0960-894x(02)00254-8
BindingDB Entry DOI: 10.7270/Q2XP748S
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%