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Compile Data Set for Download or QSAR

Found 40 hits of Enz. Inhib. data with enzyme = 'ADAM17' and Substrate = 'pro-TNF-alpha peptide'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
ADAM17


(Homo sapiens (Human))
BDBM30146
PNG
(alpha-sulfone piperidine hydroxamate, 11g)
Show SMILES Cc1cc(COc2ccc(cc2)S(=O)(=O)C2(CCN(CC2)C(=O)OC(C)(C)C)C(=O)NO)c2ccccc2n1
Show InChI InChI=1S/C28H33N3O7S/c1-19-17-20(23-7-5-6-8-24(23)29-19)18-37-21-9-11-22(12-10-21)39(35,36)28(25(32)30-34)13-15-31(16-14-28)26(33)38-27(2,3)4/h5-12,17,34H,13-16,18H2,1-4H3,(H,30,32)
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n/an/a<1n/an/an/an/a7.422



Wyeth Research



Assay Description
Compounds were tested for their ability to inhibit the cleavage of the substrate by the purified enzyme in a fluorescence-based fluorescence resonanc...


Bioorg Med Chem Lett 19: 3445-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.020
BindingDB Entry DOI: 10.7270/Q2GT5KHW
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM30144
PNG
(CHEMBL212481 | beta-sulfone piperidine hydroxamate...)
Show SMILES CC#CCOc1ccc(cc1)S(=O)(=O)CC1(CCN(CC1)C(=O)c1ccccc1)C(=O)NO
Show InChI InChI=1S/C24H26N2O6S/c1-2-3-17-32-20-9-11-21(12-10-20)33(30,31)18-24(23(28)25-29)13-15-26(16-14-24)22(27)19-7-5-4-6-8-19/h4-12,29H,13-18H2,1H3,(H,25,28)
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n/an/a 1n/an/an/an/a7.422



Wyeth Research



Assay Description
Compounds were tested for their ability to inhibit the cleavage of the substrate by the purified enzyme in a fluorescence-based fluorescence resonanc...


Bioorg Med Chem Lett 19: 3445-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.020
BindingDB Entry DOI: 10.7270/Q2GT5KHW
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM30142
PNG
(alpha-sulfone piperidine hydroxamate, 11e)
Show SMILES Cc1cc(COc2ccc(cc2)S(=O)(=O)C2(CCN(CC2)C(=O)c2ccccc2)C(=O)NO)c2ccccc2n1
Show InChI InChI=1S/C30H29N3O6S/c1-21-19-23(26-9-5-6-10-27(26)31-21)20-39-24-11-13-25(14-12-24)40(37,38)30(29(35)32-36)15-17-33(18-16-30)28(34)22-7-3-2-4-8-22/h2-14,19,36H,15-18,20H2,1H3,(H,32,35)
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n/an/a 1n/an/an/an/a7.422



Wyeth Research



Assay Description
Compounds were tested for their ability to inhibit the cleavage of the substrate by the purified enzyme in a fluorescence-based fluorescence resonanc...


Bioorg Med Chem Lett 19: 3445-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.020
BindingDB Entry DOI: 10.7270/Q2GT5KHW
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM30138
PNG
(alpha-sulfone piperidine hydroxamate, 11c)
Show SMILES CC(=O)N1CCC(CC1)(C(=O)NO)S(=O)(=O)c1ccc(OCc2cc(C)nc3ccccc23)cc1
Show InChI InChI=1S/C25H27N3O6S/c1-17-15-19(22-5-3-4-6-23(22)26-17)16-34-20-7-9-21(10-8-20)35(32,33)25(24(30)27-31)11-13-28(14-12-25)18(2)29/h3-10,15,31H,11-14,16H2,1-2H3,(H,27,30)
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n/an/a 1n/an/an/an/a7.422



Wyeth Research



Assay Description
Compounds were tested for their ability to inhibit the cleavage of the substrate by the purified enzyme in a fluorescence-based fluorescence resonanc...


Bioorg Med Chem Lett 19: 3445-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.020
BindingDB Entry DOI: 10.7270/Q2GT5KHW
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM30136
PNG
(CHEMBL385821 | beta-sulfone piperidine hydroxamate...)
Show SMILES CC#CCOc1ccc(cc1)S(=O)(=O)CC1(CCNCC1)C(=O)NO
Show InChI InChI=1S/C17H22N2O5S/c1-2-3-12-24-14-4-6-15(7-5-14)25(22,23)13-17(16(20)19-21)8-10-18-11-9-17/h4-7,18,21H,8-13H2,1H3,(H,19,20)
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n/an/a 1n/an/an/an/a7.422



Wyeth Research



Assay Description
Compounds were tested for their ability to inhibit the cleavage of the substrate by the purified enzyme in a fluorescence-based fluorescence resonanc...


Bioorg Med Chem Lett 19: 3445-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.020
BindingDB Entry DOI: 10.7270/Q2GT5KHW
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM23508
PNG
(4-({[4-(but-2-yn-1-ylamino)benzene]sulfonyl}methyl...)
Show SMILES CCN(CC)C(=O)N1CCC(CS(=O)(=O)c2ccc(NCC#CC)cc2)(CC1)C(=O)NO
Show InChI InChI=1S/C22H32N4O5S/c1-4-7-14-23-18-8-10-19(11-9-18)32(30,31)17-22(20(27)24-29)12-15-26(16-13-22)21(28)25(5-2)6-3/h8-11,23,29H,5-6,12-17H2,1-3H3,(H,24,27)
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n/an/a<1n/an/an/an/a7.422



Wyeth Research



Assay Description
Compounds were tested for their ability to inhibit the cleavage of the substrate by the purified enzyme in a fluorescence-based fluorescence resonanc...


Bioorg Med Chem 15: 6170-81 (2007)


Article DOI: 10.1016/j.bmc.2007.06.031
BindingDB Entry DOI: 10.7270/Q2FJ2F3N
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM30154
PNG
(alpha-sulfone piperidine hydroxamate, 11m)
Show SMILES Cc1cc(COc2ccc(cc2)S(=O)(=O)C2(CCN(CC2)S(C)(=O)=O)C(=O)NO)c2ccccc2n1
Show InChI InChI=1S/C24H27N3O7S2/c1-17-15-18(21-5-3-4-6-22(21)25-17)16-34-19-7-9-20(10-8-19)36(32,33)24(23(28)26-29)11-13-27(14-12-24)35(2,30)31/h3-10,15,29H,11-14,16H2,1-2H3,(H,26,28)
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n/an/a 1.20n/an/an/an/a7.422



Wyeth Research



Assay Description
Compounds were tested for their ability to inhibit the cleavage of the substrate by the purified enzyme in a fluorescence-based fluorescence resonanc...


Bioorg Med Chem Lett 19: 3445-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.020
BindingDB Entry DOI: 10.7270/Q2GT5KHW
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM23502
PNG
(beta-sulfonyl hydroxamate analogue, 7 | tert-butyl...)
Show SMILES CC#CCNc1ccc(cc1)S(=O)(=O)CC1(CCN(CC1)C(=O)OC(C)(C)C)C(=O)NO
Show InChI InChI=1S/C22H31N3O6S/c1-5-6-13-23-17-7-9-18(10-8-17)32(29,30)16-22(19(26)24-28)11-14-25(15-12-22)20(27)31-21(2,3)4/h7-10,23,28H,11-16H2,1-4H3,(H,24,26)
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n/an/a 1.60n/an/an/an/a7.422



Wyeth Research



Assay Description
Compounds were tested for their ability to inhibit the cleavage of the substrate by the purified enzyme in a fluorescence-based fluorescence resonanc...


Bioorg Med Chem 15: 6170-81 (2007)


Article DOI: 10.1016/j.bmc.2007.06.031
BindingDB Entry DOI: 10.7270/Q2FJ2F3N
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM23506
PNG
(4-({[4-(but-2-yn-1-ylamino)benzene]sulfonyl}methyl...)
Show SMILES CC#CCNc1ccc(cc1)S(=O)(=O)CC1(CCN(CC1)S(=O)(=O)C(C)C)C(=O)NO
Show InChI InChI=1S/C20H29N3O6S2/c1-4-5-12-21-17-6-8-18(9-7-17)30(26,27)15-20(19(24)22-25)10-13-23(14-11-20)31(28,29)16(2)3/h6-9,16,21,25H,10-15H2,1-3H3,(H,22,24)
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n/an/a 2n/an/an/an/a7.422



Wyeth Research



Assay Description
Compounds were tested for their ability to inhibit the cleavage of the substrate by the purified enzyme in a fluorescence-based fluorescence resonanc...


Bioorg Med Chem 15: 6170-81 (2007)


Article DOI: 10.1016/j.bmc.2007.06.031
BindingDB Entry DOI: 10.7270/Q2FJ2F3N
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM30148
PNG
(alpha-sulfone piperidine hydroxamate, 11h)
Show SMILES CCNC(=O)N1CCC(CC1)(C(=O)NO)S(=O)(=O)c1ccc(OCc2cc(C)nc3ccccc23)cc1
Show InChI InChI=1S/C26H30N4O6S/c1-3-27-25(32)30-14-12-26(13-15-30,24(31)29-33)37(34,35)21-10-8-20(9-11-21)36-17-19-16-18(2)28-23-7-5-4-6-22(19)23/h4-11,16,33H,3,12-15,17H2,1-2H3,(H,27,32)(H,29,31)
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n/an/a 2n/an/an/an/a7.422



Wyeth Research



Assay Description
Compounds were tested for their ability to inhibit the cleavage of the substrate by the purified enzyme in a fluorescence-based fluorescence resonanc...


Bioorg Med Chem Lett 19: 3445-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.020
BindingDB Entry DOI: 10.7270/Q2GT5KHW
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM23501
PNG
(BMCL193445 Compound 2d | beta-sulfonyl hydroxamate...)
Show SMILES CC#CCOc1ccc(cc1)S(=O)(=O)CC1(CCN(CC1)C(=O)OC(C)(C)C)C(=O)NO
Show InChI InChI=1S/C22H30N2O7S/c1-5-6-15-30-17-7-9-18(10-8-17)32(28,29)16-22(19(25)23-27)11-13-24(14-12-22)20(26)31-21(2,3)4/h7-10,27H,11-16H2,1-4H3,(H,23,25)
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n/an/a 2n/an/an/an/a7.422



Wyeth Research



Assay Description
Compounds were tested for their ability to inhibit the cleavage of the substrate by the purified enzyme in a fluorescence-based fluorescence resonanc...


Bioorg Med Chem Lett 19: 3445-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.020
BindingDB Entry DOI: 10.7270/Q2GT5KHW
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM30145
PNG
(alpha-sulfone piperidine hydroxamate, 11f)
Show SMILES Cc1cc(COc2ccc(cc2)S(=O)(=O)C2(CCN(CC2)C(=O)c2ccncc2)C(=O)NO)c2ccccc2n1
Show InChI InChI=1S/C29H28N4O6S/c1-20-18-22(25-4-2-3-5-26(25)31-20)19-39-23-6-8-24(9-7-23)40(37,38)29(28(35)32-36)12-16-33(17-13-29)27(34)21-10-14-30-15-11-21/h2-11,14-15,18,36H,12-13,16-17,19H2,1H3,(H,32,35)
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n/an/a 2n/an/an/an/a7.422



Wyeth Research



Assay Description
Compounds were tested for their ability to inhibit the cleavage of the substrate by the purified enzyme in a fluorescence-based fluorescence resonanc...


Bioorg Med Chem Lett 19: 3445-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.020
BindingDB Entry DOI: 10.7270/Q2GT5KHW
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM23501
PNG
(BMCL193445 Compound 2d | beta-sulfonyl hydroxamate...)
Show SMILES CC#CCOc1ccc(cc1)S(=O)(=O)CC1(CCN(CC1)C(=O)OC(C)(C)C)C(=O)NO
Show InChI InChI=1S/C22H30N2O7S/c1-5-6-15-30-17-7-9-18(10-8-17)32(28,29)16-22(19(25)23-27)11-13-24(14-12-22)20(26)31-21(2,3)4/h7-10,27H,11-16H2,1-4H3,(H,23,25)
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n/an/a 2n/an/an/an/a7.422



Wyeth Research



Assay Description
Compounds were tested for their ability to inhibit the cleavage of the substrate by the purified enzyme in a fluorescence-based fluorescence resonanc...


Bioorg Med Chem 15: 6170-81 (2007)


Article DOI: 10.1016/j.bmc.2007.06.031
BindingDB Entry DOI: 10.7270/Q2FJ2F3N
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM30141
PNG
(alpha-sulfone piperidine hydroxamate, 11d)
Show SMILES CC(C)C(=O)N1CCC(CC1)(C(=O)NO)S(=O)(=O)c1ccc(OCc2cc(C)nc3ccccc23)cc1
Show InChI InChI=1S/C27H31N3O6S/c1-18(2)25(31)30-14-12-27(13-15-30,26(32)29-33)37(34,35)22-10-8-21(9-11-22)36-17-20-16-19(3)28-24-7-5-4-6-23(20)24/h4-11,16,18,33H,12-15,17H2,1-3H3,(H,29,32)
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n/an/a 2n/an/an/an/a7.422



Wyeth Research



Assay Description
Compounds were tested for their ability to inhibit the cleavage of the substrate by the purified enzyme in a fluorescence-based fluorescence resonanc...


Bioorg Med Chem Lett 19: 3445-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.020
BindingDB Entry DOI: 10.7270/Q2GT5KHW
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM30140
PNG
(CHEMBL380049 | beta-sulfone piperidine hydroxamate...)
Show SMILES CC#CCOc1ccc(cc1)S(=O)(=O)CC1(CCN(CC1)C(C)=O)C(=O)NO
Show InChI InChI=1S/C19H24N2O6S/c1-3-4-13-27-16-5-7-17(8-6-16)28(25,26)14-19(18(23)20-24)9-11-21(12-10-19)15(2)22/h5-8,24H,9-14H2,1-2H3,(H,20,23)
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n/an/a 2n/an/an/an/a7.422



Wyeth Research



Assay Description
Compounds were tested for their ability to inhibit the cleavage of the substrate by the purified enzyme in a fluorescence-based fluorescence resonanc...


Bioorg Med Chem Lett 19: 3445-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.020
BindingDB Entry DOI: 10.7270/Q2GT5KHW
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM30137
PNG
(alpha-sulfone piperidine hydroxamate, 11b)
Show SMILES Cc1cc(COc2ccc(cc2)S(=O)(=O)C2(CCN(CC2)C=O)C(=O)NO)c2ccccc2n1
Show InChI InChI=1S/C24H25N3O6S/c1-17-14-18(21-4-2-3-5-22(21)25-17)15-33-19-6-8-20(9-7-19)34(31,32)24(23(29)26-30)10-12-27(16-28)13-11-24/h2-9,14,16,30H,10-13,15H2,1H3,(H,26,29)
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n/an/a 2n/an/an/an/a7.422



Wyeth Research



Assay Description
Compounds were tested for their ability to inhibit the cleavage of the substrate by the purified enzyme in a fluorescence-based fluorescence resonanc...


Bioorg Med Chem Lett 19: 3445-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.020
BindingDB Entry DOI: 10.7270/Q2GT5KHW
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM23511
PNG
(4-({[4-(but-2-yn-1-ylamino)benzene]sulfonyl}methyl...)
Show SMILES CC#CCNc1ccc(cc1)S(=O)(=O)CC1(CCN(CC1)C(=O)C(C)C)C(=O)NO
Show InChI InChI=1S/C21H29N3O5S/c1-4-5-12-22-17-6-8-18(9-7-17)30(28,29)15-21(20(26)23-27)10-13-24(14-11-21)19(25)16(2)3/h6-9,16,22,27H,10-15H2,1-3H3,(H,23,26)
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n/an/a 2.30n/an/an/an/a7.422



Wyeth Research



Assay Description
Compounds were tested for their ability to inhibit the cleavage of the substrate by the purified enzyme in a fluorescence-based fluorescence resonanc...


Bioorg Med Chem 15: 6170-81 (2007)


Article DOI: 10.1016/j.bmc.2007.06.031
BindingDB Entry DOI: 10.7270/Q2FJ2F3N
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM23512
PNG
((3S)-4-{[4-(but-2-yn-1-ylamino)benzene]sulfonyl}-N...)
Show SMILES CC#CCNc1ccc(cc1)S(=O)(=O)N1CCSC(C)(C)[C@@H]1C(=O)NO
Show InChI InChI=1S/C17H23N3O4S2/c1-4-5-10-18-13-6-8-14(9-7-13)26(23,24)20-11-12-25-17(2,3)15(20)16(21)19-22/h6-9,15,18,22H,10-12H2,1-3H3,(H,19,21)/t15-/m0/s1
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n/an/a 2.30n/an/an/an/a7.422



Wyeth Research



Assay Description
Compounds were tested for their ability to inhibit the cleavage of the substrate by the purified enzyme in a fluorescence-based fluorescence resonanc...


Bioorg Med Chem 15: 6170-81 (2007)


Article DOI: 10.1016/j.bmc.2007.06.031
BindingDB Entry DOI: 10.7270/Q2FJ2F3N
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM23509
PNG
(4-({[4-(but-2-yn-1-ylamino)benzene]sulfonyl}methyl...)
Show SMILES CC#CCNc1ccc(cc1)S(=O)(=O)CC1(CCN(CC1)C(=O)c1ccccc1C)C(=O)NO
Show InChI InChI=1S/C25H29N3O5S/c1-3-4-15-26-20-9-11-21(12-10-20)34(32,33)18-25(24(30)27-31)13-16-28(17-14-25)23(29)22-8-6-5-7-19(22)2/h5-12,26,31H,13-18H2,1-2H3,(H,27,30)
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n/an/a 2.5n/an/an/an/a7.422



Wyeth Research



Assay Description
Compounds were tested for their ability to inhibit the cleavage of the substrate by the purified enzyme in a fluorescence-based fluorescence resonanc...


Bioorg Med Chem 15: 6170-81 (2007)


Article DOI: 10.1016/j.bmc.2007.06.031
BindingDB Entry DOI: 10.7270/Q2FJ2F3N
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM23500
PNG
(4-({[4-(but-2-yn-1-yloxy)benzene]sulfonyl}methyl)-...)
Show SMILES CC#CCOc1ccc(cc1)S(=O)(=O)CC1(CCN(CC1)S(=O)(=O)C(C)C)C(=O)NO
Show InChI InChI=1S/C20H28N2O7S2/c1-4-5-14-29-17-6-8-18(9-7-17)30(25,26)15-20(19(23)21-24)10-12-22(13-11-20)31(27,28)16(2)3/h6-9,16,24H,10-15H2,1-3H3,(H,21,23)
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n/an/a 3n/an/an/an/a7.422



Wyeth Research



Assay Description
Compounds were tested for their ability to inhibit the cleavage of the substrate by the purified enzyme in a fluorescence-based fluorescence resonanc...


Bioorg Med Chem 15: 6170-81 (2007)


Article DOI: 10.1016/j.bmc.2007.06.031
BindingDB Entry DOI: 10.7270/Q2FJ2F3N
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM30149
PNG
(alpha-sulfone piperidine hydroxamate, 11i)
Show SMILES CCN(CC)C(=O)N1CCC(CC1)(C(=O)NO)S(=O)(=O)c1ccc(OCc2cc(C)nc3ccccc23)cc1
Show InChI InChI=1S/C28H34N4O6S/c1-4-31(5-2)27(34)32-16-14-28(15-17-32,26(33)30-35)39(36,37)23-12-10-22(11-13-23)38-19-21-18-20(3)29-25-9-7-6-8-24(21)25/h6-13,18,35H,4-5,14-17,19H2,1-3H3,(H,30,33)
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n/an/a 3n/an/an/an/a7.422



Wyeth Research



Assay Description
Compounds were tested for their ability to inhibit the cleavage of the substrate by the purified enzyme in a fluorescence-based fluorescence resonanc...


Bioorg Med Chem Lett 19: 3445-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.020
BindingDB Entry DOI: 10.7270/Q2GT5KHW
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM23503
PNG
(beta-sulfonyl hydroxamate analogue, 11 | tert-buty...)
Show SMILES CC#CCN(C)c1ccc(cc1)S(=O)(=O)CC1(CCN(CC1)C(=O)OC(C)(C)C)C(=O)NO
Show InChI InChI=1S/C23H33N3O6S/c1-6-7-14-25(5)18-8-10-19(11-9-18)33(30,31)17-23(20(27)24-29)12-15-26(16-13-23)21(28)32-22(2,3)4/h8-11,29H,12-17H2,1-5H3,(H,24,27)
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n/an/a 3.30n/an/an/an/a7.422



Wyeth Research



Assay Description
Compounds were tested for their ability to inhibit the cleavage of the substrate by the purified enzyme in a fluorescence-based fluorescence resonanc...


Bioorg Med Chem 15: 6170-81 (2007)


Article DOI: 10.1016/j.bmc.2007.06.031
BindingDB Entry DOI: 10.7270/Q2FJ2F3N
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM23510
PNG
(4-({[4-(but-2-yn-1-ylamino)benzene]sulfonyl}methyl...)
Show SMILES CCC(C)C(=O)N1CCC(CS(=O)(=O)c2ccc(NCC#CC)cc2)(CC1)C(=O)NO
Show InChI InChI=1S/C22H31N3O5S/c1-4-6-13-23-18-7-9-19(10-8-18)31(29,30)16-22(21(27)24-28)11-14-25(15-12-22)20(26)17(3)5-2/h7-10,17,23,28H,5,11-16H2,1-3H3,(H,24,27)
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n/an/a 3.5n/an/an/an/a7.422



Wyeth Research



Assay Description
Compounds were tested for their ability to inhibit the cleavage of the substrate by the purified enzyme in a fluorescence-based fluorescence resonanc...


Bioorg Med Chem 15: 6170-81 (2007)


Article DOI: 10.1016/j.bmc.2007.06.031
BindingDB Entry DOI: 10.7270/Q2FJ2F3N
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM23513
PNG
(N-hydroxy-4-({[4-(pent-3-yn-2-yloxy)benzene]sulfon...)
Show SMILES CC#CC(C)Oc1ccc(cc1)S(=O)(=O)CC1(CCN(CC1)S(=O)(=O)C(C)C)C(=O)NO
Show InChI InChI=1S/C21H30N2O7S2/c1-5-6-17(4)30-18-7-9-19(10-8-18)31(26,27)15-21(20(24)22-25)11-13-23(14-12-21)32(28,29)16(2)3/h7-10,16-17,25H,11-15H2,1-4H3,(H,22,24)
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n/an/a 4n/an/an/an/a7.422



Wyeth Research



Assay Description
Compounds were tested for their ability to inhibit the cleavage of the substrate by the purified enzyme in a fluorescence-based fluorescence resonanc...


Bioorg Med Chem 15: 6170-81 (2007)


Article DOI: 10.1016/j.bmc.2007.06.031
BindingDB Entry DOI: 10.7270/Q2FJ2F3N
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM23507
PNG
(4-({[4-(but-2-yn-1-ylamino)benzene]sulfonyl}methyl...)
Show SMILES CC#CCNc1ccc(cc1)S(=O)(=O)CC1(CCN(Cc2ccncc2)CC1)C(=O)NO
Show InChI InChI=1S/C23H28N4O4S/c1-2-3-12-25-20-4-6-21(7-5-20)32(30,31)18-23(22(28)26-29)10-15-27(16-11-23)17-19-8-13-24-14-9-19/h4-9,13-14,25,29H,10-12,15-18H2,1H3,(H,26,28)
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n/an/a 6.40n/an/an/an/a7.422



Wyeth Research



Assay Description
Compounds were tested for their ability to inhibit the cleavage of the substrate by the purified enzyme in a fluorescence-based fluorescence resonanc...


Bioorg Med Chem 15: 6170-81 (2007)


Article DOI: 10.1016/j.bmc.2007.06.031
BindingDB Entry DOI: 10.7270/Q2FJ2F3N
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM23498
PNG
((3S)-4-{[4-(but-2-yn-1-yloxy)benzene]sulfonyl}-N-h...)
Show SMILES CC#CCOc1ccc(cc1)S(=O)(=O)N1CCSC(C)(C)[C@@H]1C(=O)NO
Show InChI InChI=1S/C17H22N2O5S2/c1-4-5-11-24-13-6-8-14(9-7-13)26(22,23)19-10-12-25-17(2,3)15(19)16(20)18-21/h6-9,15,21H,10-12H2,1-3H3,(H,18,20)/t15-/m0/s1
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n/an/a 8n/an/an/an/a7.422



Wyeth Research



Assay Description
Compounds were tested for their ability to inhibit the cleavage of the substrate by the purified enzyme in a fluorescence-based fluorescence resonanc...


Bioorg Med Chem 15: 6170-81 (2007)


Article DOI: 10.1016/j.bmc.2007.06.031
BindingDB Entry DOI: 10.7270/Q2FJ2F3N
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
ADAM17


(Homo sapiens (Human))
BDBM23498
PNG
((3S)-4-{[4-(but-2-yn-1-yloxy)benzene]sulfonyl}-N-h...)
Show SMILES CC#CCOc1ccc(cc1)S(=O)(=O)N1CCSC(C)(C)[C@@H]1C(=O)NO
Show InChI InChI=1S/C17H22N2O5S2/c1-4-5-11-24-13-6-8-14(9-7-13)26(22,23)19-10-12-25-17(2,3)15(19)16(20)18-21/h6-9,15,21H,10-12H2,1-3H3,(H,18,20)/t15-/m0/s1
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n/an/a 8.40n/an/an/an/a7.422



Wyeth Research



Assay Description
Compounds were tested for their ability to inhibit the cleavage of the substrate by the purified enzyme in a fluorescence-based fluorescence resonanc...


J Pharmacol Exp Ther 309: 348-55 (2004)


Article DOI: 10.1124/jpet.103.059675
BindingDB Entry DOI: 10.7270/Q2K935VD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
ADAM17


(Homo sapiens (Human))
BDBM30151
PNG
(alpha-sulfone piperidine hydroxamate, 11k)
Show SMILES Cc1cc(COc2ccc(cc2)S(=O)(=O)C2(CCN(Cc3ccncc3)CC2)C(=O)NO)c2ccccc2n1
Show InChI InChI=1S/C29H30N4O5S/c1-21-18-23(26-4-2-3-5-27(26)31-21)20-38-24-6-8-25(9-7-24)39(36,37)29(28(34)32-35)12-16-33(17-13-29)19-22-10-14-30-15-11-22/h2-11,14-15,18,35H,12-13,16-17,19-20H2,1H3,(H,32,34)
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n/an/a 9n/an/an/an/a7.422



Wyeth Research



Assay Description
Compounds were tested for their ability to inhibit the cleavage of the substrate by the purified enzyme in a fluorescence-based fluorescence resonanc...


Bioorg Med Chem Lett 19: 3445-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.020
BindingDB Entry DOI: 10.7270/Q2GT5KHW
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM23504
PNG
(beta-sulfonyl hydroxamate analogue, 12 | tert-buty...)
Show SMILES CC(C)(C)OC(=O)N1CCC(CS(=O)(=O)c2ccc(NCC#CCO)cc2)(CC1)C(=O)NO
Show InChI InChI=1S/C22H31N3O7S/c1-21(2,3)32-20(28)25-13-10-22(11-14-25,19(27)24-29)16-33(30,31)18-8-6-17(7-9-18)23-12-4-5-15-26/h6-9,23,26,29H,10-16H2,1-3H3,(H,24,27)
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n/an/a 10n/an/an/an/a7.422



Wyeth Research



Assay Description
Compounds were tested for their ability to inhibit the cleavage of the substrate by the purified enzyme in a fluorescence-based fluorescence resonanc...


Bioorg Med Chem 15: 6170-81 (2007)


Article DOI: 10.1016/j.bmc.2007.06.031
BindingDB Entry DOI: 10.7270/Q2FJ2F3N
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM30155
PNG
(alpha-sulfone piperidine hydroxamate, 11n)
Show SMILES CC(C)S(=O)(=O)N1CCC(CC1)(C(=O)NO)S(=O)(=O)c1ccc(OCc2cc(C)nc3ccccc23)cc1
Show InChI InChI=1S/C26H31N3O7S2/c1-18(2)38(34,35)29-14-12-26(13-15-29,25(30)28-31)37(32,33)22-10-8-21(9-11-22)36-17-20-16-19(3)27-24-7-5-4-6-23(20)24/h4-11,16,18,31H,12-15,17H2,1-3H3,(H,28,30)
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n/an/a 10n/an/an/an/a7.422



Wyeth Research



Assay Description
Compounds were tested for their ability to inhibit the cleavage of the substrate by the purified enzyme in a fluorescence-based fluorescence resonanc...


Bioorg Med Chem Lett 19: 3445-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.020
BindingDB Entry DOI: 10.7270/Q2GT5KHW
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM30150
PNG
(alpha-sulfone piperidine hydroxamate, 11j)
Show SMILES CN1CCC(CC1)(C(=O)NO)S(=O)(=O)c1ccc(OCc2cc(C)nc3ccccc23)cc1
Show InChI InChI=1S/C24H27N3O5S/c1-17-15-18(21-5-3-4-6-22(21)25-17)16-32-19-7-9-20(10-8-19)33(30,31)24(23(28)26-29)11-13-27(2)14-12-24/h3-10,15,29H,11-14,16H2,1-2H3,(H,26,28)
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n/an/a 11n/an/an/an/a7.422



Wyeth Research



Assay Description
Compounds were tested for their ability to inhibit the cleavage of the substrate by the purified enzyme in a fluorescence-based fluorescence resonanc...


Bioorg Med Chem Lett 19: 3445-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.020
BindingDB Entry DOI: 10.7270/Q2GT5KHW
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM23514
PNG
(N-hydroxy-4-[({4-[(2-methylpent-3-yn-2-yl)oxy]benz...)
Show SMILES CC#CC(C)(C)Oc1ccc(cc1)S(=O)(=O)CC1(CCN(CC1)S(=O)(=O)C(C)C)C(=O)NO
Show InChI InChI=1S/C22H32N2O7S2/c1-6-11-21(4,5)31-18-7-9-19(10-8-18)32(27,28)16-22(20(25)23-26)12-14-24(15-13-22)33(29,30)17(2)3/h7-10,17,26H,12-16H2,1-5H3,(H,23,25)
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n/an/a 27n/an/an/an/a7.422



Wyeth Research



Assay Description
Compounds were tested for their ability to inhibit the cleavage of the substrate by the purified enzyme in a fluorescence-based fluorescence resonanc...


Bioorg Med Chem 15: 6170-81 (2007)


Article DOI: 10.1016/j.bmc.2007.06.031
BindingDB Entry DOI: 10.7270/Q2FJ2F3N
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM30134
PNG
(alpha-sulfone piperidine hydroxamate, 11a)
Show SMILES Cc1cc(COc2ccc(cc2)S(=O)(=O)C2(CCNCC2)C(=O)NO)c2ccccc2n1
Show InChI InChI=1S/C23H25N3O5S/c1-16-14-17(20-4-2-3-5-21(20)25-16)15-31-18-6-8-19(9-7-18)32(29,30)23(22(27)26-28)10-12-24-13-11-23/h2-9,14,24,28H,10-13,15H2,1H3,(H,26,27)
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n/an/a 33n/an/an/an/a7.422



Wyeth Research



Assay Description
Compounds were tested for their ability to inhibit the cleavage of the substrate by the purified enzyme in a fluorescence-based fluorescence resonanc...


Bioorg Med Chem Lett 19: 3445-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.020
BindingDB Entry DOI: 10.7270/Q2GT5KHW
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM30139
PNG
(alpha-sulfone piperidine hydroxamate, 1b)
Show SMILES CC#CCOc1ccc(cc1)S(=O)(=O)C1(CCN(CC1)C(C)=O)C(=O)NO
Show InChI InChI=1S/C18H22N2O6S/c1-3-4-13-26-15-5-7-16(8-6-15)27(24,25)18(17(22)19-23)9-11-20(12-10-18)14(2)21/h5-8,23H,9-13H2,1-2H3,(H,19,22)
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n/an/a 47n/an/an/an/a7.422



Wyeth Research



Assay Description
Compounds were tested for their ability to inhibit the cleavage of the substrate by the purified enzyme in a fluorescence-based fluorescence resonanc...


Bioorg Med Chem Lett 19: 3445-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.020
BindingDB Entry DOI: 10.7270/Q2GT5KHW
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM23505
PNG
(4-({[4-(but-2-yn-1-ylamino)benzene]sulfonyl}methyl...)
Show SMILES CC#CCNc1ccc(cc1)S(=O)(=O)CC1(CCNCC1)C(=O)NO
Show InChI InChI=1S/C17H23N3O4S/c1-2-3-10-19-14-4-6-15(7-5-14)25(23,24)13-17(16(21)20-22)8-11-18-12-9-17/h4-7,18-19,22H,8-13H2,1H3,(H,20,21)
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n/an/a 64.5n/an/an/an/a7.422



Wyeth Research



Assay Description
Compounds were tested for their ability to inhibit the cleavage of the substrate by the purified enzyme in a fluorescence-based fluorescence resonanc...


Bioorg Med Chem 15: 6170-81 (2007)


Article DOI: 10.1016/j.bmc.2007.06.031
BindingDB Entry DOI: 10.7270/Q2FJ2F3N
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM30152
PNG
(alpha-sulfone piperidine hydroxamate, 11l)
Show SMILES Cc1cc(COc2ccc(cc2)S(=O)(=O)C2(CCN(Cc3ccc(Cl)c(Cl)c3)CC2)C(=O)NO)c2ccccc2n1
Show InChI InChI=1S/C30H29Cl2N3O5S/c1-20-16-22(25-4-2-3-5-28(25)33-20)19-40-23-7-9-24(10-8-23)41(38,39)30(29(36)34-37)12-14-35(15-13-30)18-21-6-11-26(31)27(32)17-21/h2-11,16-17,37H,12-15,18-19H2,1H3,(H,34,36)
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n/an/a 65n/an/an/an/a7.422



Wyeth Research



Assay Description
Compounds were tested for their ability to inhibit the cleavage of the substrate by the purified enzyme in a fluorescence-based fluorescence resonanc...


Bioorg Med Chem Lett 19: 3445-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.020
BindingDB Entry DOI: 10.7270/Q2GT5KHW
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM30143
PNG
(alpha-sulfone piperidine hydroxamate, 1c)
Show SMILES CC#CCOc1ccc(cc1)S(=O)(=O)C1(CCN(CC1)C(=O)c1ccccc1)C(=O)NO
Show InChI InChI=1S/C23H24N2O6S/c1-2-3-17-31-19-9-11-20(12-10-19)32(29,30)23(22(27)24-28)13-15-25(16-14-23)21(26)18-7-5-4-6-8-18/h4-12,28H,13-17H2,1H3,(H,24,27)
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PubMed
n/an/a 73n/an/an/an/a7.422



Wyeth Research



Assay Description
Compounds were tested for their ability to inhibit the cleavage of the substrate by the purified enzyme in a fluorescence-based fluorescence resonanc...


Bioorg Med Chem Lett 19: 3445-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.020
BindingDB Entry DOI: 10.7270/Q2GT5KHW
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM30147
PNG
(alpha-sulfone piperidine hydroxamate, 1d)
Show SMILES CC#CCOc1ccc(cc1)S(=O)(=O)C1(CCN(CC1)C(=O)OC(C)(C)C)C(=O)NO
Show InChI InChI=1S/C21H28N2O7S/c1-5-6-15-29-16-7-9-17(10-8-16)31(27,28)21(18(24)22-26)11-13-23(14-12-21)19(25)30-20(2,3)4/h7-10,26H,11-15H2,1-4H3,(H,22,24)
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Article
PubMed
n/an/a 134n/an/an/an/a7.422



Wyeth Research



Assay Description
Compounds were tested for their ability to inhibit the cleavage of the substrate by the purified enzyme in a fluorescence-based fluorescence resonanc...


Bioorg Med Chem Lett 19: 3445-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.020
BindingDB Entry DOI: 10.7270/Q2GT5KHW
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM30153
PNG
(alpha-sulfone piperidine hydroxamate, 1e)
Show SMILES CC#CCOc1ccc(cc1)S(=O)(=O)C1(CCN(Cc2ccc(Cl)c(Cl)c2)CC1)C(=O)NO
Show InChI InChI=1S/C23H24Cl2N2O5S/c1-2-3-14-32-18-5-7-19(8-6-18)33(30,31)23(22(28)26-29)10-12-27(13-11-23)16-17-4-9-20(24)21(25)15-17/h4-9,15,29H,10-14,16H2,1H3,(H,26,28)
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Article
PubMed
n/an/a 149n/an/an/an/a7.422



Wyeth Research



Assay Description
Compounds were tested for their ability to inhibit the cleavage of the substrate by the purified enzyme in a fluorescence-based fluorescence resonanc...


Bioorg Med Chem Lett 19: 3445-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.020
BindingDB Entry DOI: 10.7270/Q2GT5KHW
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM30135
PNG
(alpha-sulfone piperidine hydroxamate, 1a)
Show SMILES CC#CCOc1ccc(cc1)S(=O)(=O)C1(CCNCC1)C(=O)NO
Show InChI InChI=1S/C16H20N2O5S/c1-2-3-12-23-13-4-6-14(7-5-13)24(21,22)16(15(19)18-20)8-10-17-11-9-16/h4-7,17,20H,8-12H2,1H3,(H,18,19)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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Article
PubMed
n/an/a 201n/an/an/an/a7.422



Wyeth Research



Assay Description
Compounds were tested for their ability to inhibit the cleavage of the substrate by the purified enzyme in a fluorescence-based fluorescence resonanc...


Bioorg Med Chem Lett 19: 3445-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.020
BindingDB Entry DOI: 10.7270/Q2GT5KHW
More data for this
Ligand-Target Pair