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Compile Data Set for Download or QSAR

Found 225 hits with Last Name = 'condon' and Initial = 'j'   
Target
(Institution)
LigandTarget
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
Collagenase


(homo sapiens (human))
BDBM11867
PNG
(CHEMBL234350 | N-Hydroxy-4-{[(4-phenoxyphenyl)sulf...)
Show SMILES ONC(=O)C1(CS(=O)(=O)c2ccc(Oc3ccccc3)cc2)CCN(CCc2ccccc2)CC1
Show InChI InChI=1S/C27H30N2O5S/c30-26(28-31)27(16-19-29(20-17-27)18-15-22-7-3-1-4-8-22)21-35(32,33)25-13-11-24(12-14-25)34-23-9-5-2-6-10-23/h1-14,31H,15-21H2,(H,28,30)
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n/an/a 0.300n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of MMP2


Bioorg Med Chem Lett 17: 34-9 (2006)

More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM26526
PNG
((2R)-N-hydroxy-2-[(3S)-3-methyl-3-{4-[(2-methylqui...)
Show SMILES C[C@@H](N1CC[C@](C)(C1=O)c1ccc(OCc2cc(C)nc3ccccc23)cc1)C(=O)NO
Show InChI InChI=1S/C25H27N3O4/c1-16-14-18(21-6-4-5-7-22(21)26-16)15-32-20-10-8-19(9-11-20)25(3)12-13-28(24(25)30)17(2)23(29)27-31/h4-11,14,17,31H,12-13,15H2,1-3H3,(H,27,29)/t17-,25+/m1/s1
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n/an/a 0.560n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of TACE in human whole blood assay


Bioorg Med Chem Lett 17: 34-9 (2006)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
ADAM17


(Homo sapiens (Human))
BDBM50197211
PNG
(4-((4-(but-2-ynyloxy)phenylsulfonyl)methyl)-N-hydr...)
Show SMILES CC#CCOc1ccc(cc1)S(=O)(=O)CC1(CCN(CC1)S(=O)(=O)N1CCCC1)C(=O)NO
Show InChI InChI=1S/C21H29N3O7S2/c1-2-3-16-31-18-6-8-19(9-7-18)32(27,28)17-21(20(25)22-26)10-14-24(15-11-21)33(29,30)23-12-4-5-13-23/h6-9,26H,4-5,10-17H2,1H3,(H,22,25)
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n/an/a 1n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of TACE in human whole blood assay


Bioorg Med Chem Lett 17: 34-9 (2006)

More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50197234
PNG
(4-((4-(but-2-ynyloxy)phenylsulfonyl)methyl)-1-(ter...)
Show SMILES CC#CCOc1ccc(cc1)S(=O)(=O)CC1(CCN(CC1)S(=O)(=O)C(C)(C)C)C(=O)NO
Show InChI InChI=1S/C21H30N2O7S2/c1-5-6-15-30-17-7-9-18(10-8-17)31(26,27)16-21(19(24)22-25)11-13-23(14-12-21)32(28,29)20(2,3)4/h7-10,25H,11-16H2,1-4H3,(H,22,24)
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n/an/a<1n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 17: 34-9 (2006)

More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50197228
PNG
(4-((4-(but-2-ynyloxy)phenylsulfonyl)methyl)-1-(2,5...)
Show SMILES CC#CCOc1ccc(cc1)S(=O)(=O)CC1(CCN(CC1)S(=O)(=O)c1cc(Cl)sc1Cl)C(=O)NO
Show InChI InChI=1S/C21H22Cl2N2O7S3/c1-2-3-12-32-15-4-6-16(7-5-15)34(28,29)14-21(20(26)24-27)8-10-25(11-9-21)35(30,31)17-13-18(22)33-19(17)23/h4-7,13,27H,8-12,14H2,1H3,(H,24,26)
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n/an/a<1n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 17: 34-9 (2006)

More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50197214
PNG
(4-((4-(but-2-ynyloxy)phenylsulfonyl)methyl)-1-(2,5...)
Show SMILES CC#CCOc1ccc(cc1)S(=O)(=O)CC1(CCN(CC1)S(=O)(=O)c1nc(C)sc1C)C(=O)NO
Show InChI InChI=1S/C22H27N3O7S3/c1-4-5-14-32-18-6-8-19(9-7-18)34(28,29)15-22(21(26)24-27)10-12-25(13-11-22)35(30,31)20-16(2)33-17(3)23-20/h6-9,27H,10-15H2,1-3H3,(H,24,26)
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n/an/a<1n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 17: 34-9 (2006)

More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50197221
PNG
(4-((4-(but-2-ynyloxy)phenylsulfonyl)methyl)-N-hydr...)
Show SMILES CC#CCOc1ccc(cc1)S(=O)(=O)CC1(CCN(CC1)c1nc2ccccc2n1C)C(=O)NO
Show InChI InChI=1S/C25H28N4O5S/c1-3-4-17-34-19-9-11-20(12-10-19)35(32,33)18-25(23(30)27-31)13-15-29(16-14-25)24-26-21-7-5-6-8-22(21)28(24)2/h5-12,31H,13-18H2,1-2H3,(H,27,30)
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n/an/a<1n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 17: 34-9 (2006)

More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50197215
PNG
(4-((4-(but-2-ynyloxy)phenylsulfonyl)methyl)-1-(cyc...)
Show SMILES CC#CCOc1ccc(cc1)S(=O)(=O)CC1(CCN(CC1)S(=O)(=O)CC1CCCCC1)C(=O)NO
Show InChI InChI=1S/C24H34N2O7S2/c1-2-3-17-33-21-9-11-22(12-10-21)34(29,30)19-24(23(27)25-28)13-15-26(16-14-24)35(31,32)18-20-7-5-4-6-8-20/h9-12,20,28H,4-8,13-19H2,1H3,(H,25,27)
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 17: 34-9 (2006)

More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50197236
PNG
(4-((4-(but-2-ynyloxy)phenylsulfonyl)methyl)-N-hydr...)
Show SMILES CC#CCOc1ccc(cc1)S(=O)(=O)CC1(CCN(CC1)S(=O)(=O)N1CCOCC1)C(=O)NO
Show InChI InChI=1S/C21H29N3O8S2/c1-2-3-14-32-18-4-6-19(7-5-18)33(27,28)17-21(20(25)22-26)8-10-23(11-9-21)34(29,30)24-12-15-31-16-13-24/h4-7,26H,8-17H2,1H3,(H,22,25)
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of TACE in human whole blood assay


Bioorg Med Chem Lett 17: 34-9 (2006)

More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50197212
PNG
(4-((4-(but-2-ynyloxy)phenylsulfonyl)methyl)-N-hydr...)
Show SMILES CC#CCOc1ccc(cc1)S(=O)(=O)CC1(CCN(CC1)S(=O)(=O)c1c(C)nn(C)c1C)C(=O)NO
Show InChI InChI=1S/C23H30N4O7S2/c1-5-6-15-34-19-7-9-20(10-8-19)35(30,31)16-23(22(28)25-29)11-13-27(14-12-23)36(32,33)21-17(2)24-26(4)18(21)3/h7-10,29H,11-16H2,1-4H3,(H,25,28)
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 17: 34-9 (2006)

More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (human))
BDBM11867
PNG
(CHEMBL234350 | N-Hydroxy-4-{[(4-phenoxyphenyl)sulf...)
Show SMILES ONC(=O)C1(CS(=O)(=O)c2ccc(Oc3ccccc3)cc2)CCN(CCc2ccccc2)CC1
Show InChI InChI=1S/C27H30N2O5S/c30-26(28-31)27(16-19-29(20-17-27)18-15-22-7-3-1-4-8-22)21-35(32,33)25-13-11-24(12-14-25)34-23-9-5-2-6-10-23/h1-14,31H,15-21H2,(H,28,30)
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n/an/a 1.10n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of MMP13


Bioorg Med Chem Lett 17: 34-9 (2006)

More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50197227
PNG
(1-(benzo[d]oxazol-2-yl)-4-((4-(but-2-ynyloxy)pheny...)
Show SMILES CC#CCOc1ccc(cc1)S(=O)(=O)CC1(CCN(CC1)c1nc2ccccc2o1)C(=O)NO
Show InChI InChI=1S/C24H25N3O6S/c1-2-3-16-32-18-8-10-19(11-9-18)34(30,31)17-24(22(28)26-29)12-14-27(15-13-24)23-25-20-6-4-5-7-21(20)33-23/h4-11,29H,12-17H2,1H3,(H,26,28)
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of TACE in human whole blood assay


Bioorg Med Chem Lett 17: 34-9 (2006)

More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50197219
PNG
(4-((4-(but-2-ynyloxy)phenylsulfonyl)methyl)-N-hydr...)
Show SMILES CCC(CC)S(=O)(=O)N1CCC(CS(=O)(=O)c2ccc(OCC#CC)cc2)(CC1)C(=O)NO
Show InChI InChI=1S/C22H32N2O7S2/c1-4-7-16-31-18-8-10-20(11-9-18)32(27,28)17-22(21(25)23-26)12-14-24(15-13-22)33(29,30)19(5-2)6-3/h8-11,19,26H,5-6,12-17H2,1-3H3,(H,23,25)
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n/an/a 1.20n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of TACE in human whole blood assay


Bioorg Med Chem Lett 17: 34-9 (2006)

More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50197209
PNG
(4-((4-(but-2-ynyloxy)phenylsulfonyl)methyl)-N-hydr...)
Show SMILES CC#CCOc1ccc(cc1)S(=O)(=O)CC1(CCN(CC1)S(=O)(=O)N1CCCCC1)C(=O)NO
Show InChI InChI=1S/C22H31N3O7S2/c1-2-3-17-32-19-7-9-20(10-8-19)33(28,29)18-22(21(26)23-27)11-15-25(16-12-22)34(30,31)24-13-5-4-6-14-24/h7-10,27H,4-6,11-18H2,1H3,(H,23,26)
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of TACE in human whole blood assay


Bioorg Med Chem Lett 17: 34-9 (2006)

More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50197222
PNG
(4-((4-(but-2-ynyloxy)phenylsulfonyl)methyl)-N-hydr...)
Show SMILES CC#CCOc1ccc(cc1)S(=O)(=O)CC1(CCN(CC1)c1ccccn1)C(=O)NO
Show InChI InChI=1S/C22H25N3O5S/c1-2-3-16-30-18-7-9-19(10-8-18)31(28,29)17-22(21(26)24-27)11-14-25(15-12-22)20-6-4-5-13-23-20/h4-10,13,27H,11-12,14-17H2,1H3,(H,24,26)
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n/an/a 1.30n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of TACE in human whole blood assay


Bioorg Med Chem Lett 17: 34-9 (2006)

More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50197233
PNG
(4-((4-(but-2-ynyloxy)phenylsulfonyl)methyl)-1-(cyc...)
Show SMILES CC#CCOc1ccc(cc1)S(=O)(=O)CC1(CCN(CC1)S(=O)(=O)C1CCCC1)C(=O)NO
Show InChI InChI=1S/C22H30N2O7S2/c1-2-3-16-31-18-8-10-19(11-9-18)32(27,28)17-22(21(25)23-26)12-14-24(15-13-22)33(29,30)20-6-4-5-7-20/h8-11,20,26H,4-7,12-17H2,1H3,(H,23,25)
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of TACE in human whole blood assay


Bioorg Med Chem Lett 17: 34-9 (2006)

More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50197224
PNG
((R)-4-((4-(but-2-ynyloxy)phenylsulfonyl)methyl)-N-...)
Show SMILES CC#CCOc1ccc(cc1)S(=O)(=O)CC1(CCN(CC1)S(=O)(=O)N1CCC[C@@H]1CO)C(=O)NO
Show InChI InChI=1S/C22H31N3O8S2/c1-2-3-15-33-19-6-8-20(9-7-19)34(29,30)17-22(21(27)23-28)10-13-24(14-11-22)35(31,32)25-12-4-5-18(25)16-26/h6-9,18,26,28H,4-5,10-17H2,1H3,(H,23,27)/t18-/m1/s1
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of TACE in human whole blood assay


Bioorg Med Chem Lett 17: 34-9 (2006)

More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50197223
PNG
(4-((4-(but-2-ynyloxy)phenylsulfonyl)methyl)-N-hydr...)
Show SMILES CC#CCOc1ccc(cc1)S(=O)(=O)CC1(CCN(CC1)S(=O)(=O)C(C)CN1CCOCC1)C(=O)NO
Show InChI InChI=1S/C24H35N3O8S2/c1-3-4-15-35-21-5-7-22(8-6-21)36(30,31)19-24(23(28)25-29)9-11-27(12-10-24)37(32,33)20(2)18-26-13-16-34-17-14-26/h5-8,20,29H,9-19H2,1-2H3,(H,25,28)
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of TACE in human whole blood assay


Bioorg Med Chem Lett 17: 34-9 (2006)

More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50197208
PNG
((S)-4-((4-(but-2-ynyloxy)phenylsulfonyl)methyl)-N-...)
Show SMILES COC[C@@H]1CCCN1S(=O)(=O)N1CCC(CS(=O)(=O)c2ccc(OCC#CC)cc2)(CC1)C(=O)NO
Show InChI InChI=1S/C23H33N3O8S2/c1-3-4-16-34-20-7-9-21(10-8-20)35(29,30)18-23(22(27)24-28)11-14-25(15-12-23)36(31,32)26-13-5-6-19(26)17-33-2/h7-10,19,28H,5-6,11-18H2,1-2H3,(H,24,27)/t19-/m0/s1
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of TACE in human whole blood assay


Bioorg Med Chem Lett 17: 34-9 (2006)

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 1.5n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of TACE in human whole blood assay


Bioorg Med Chem Lett 17: 34-9 (2006)

More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50197237
PNG
(1-(4-acetylpiperazin-1-ylsulfonyl)-4-((4-(but-2-yn...)
Show SMILES CC#CCOc1ccc(cc1)S(=O)(=O)CC1(CCN(CC1)S(=O)(=O)N1CCN(CC1)C(C)=O)C(=O)NO
Show InChI InChI=1S/C23H32N4O8S2/c1-3-4-17-35-20-5-7-21(8-6-20)36(31,32)18-23(22(29)24-30)9-11-26(12-10-23)37(33,34)27-15-13-25(14-16-27)19(2)28/h5-8,30H,9-18H2,1-2H3,(H,24,29)
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n/an/a 1.5n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of TACE in human whole blood assay


Bioorg Med Chem Lett 17: 34-9 (2006)

More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 8


(Homo sapiens (human))
BDBM29923
PNG
(substituted 6-aminoquinoline-3-carbonitrile, 34)
Show SMILES CCN1CCC(CC1)n1cc(CNc2cc(Cl)c3ncc(C#N)c(Nc4ccc(F)c(Cl)c4)c3c2)nn1
Show InChI InChI=1S/C26H25Cl2FN8/c1-2-36-7-5-20(6-8-36)37-15-19(34-35-37)14-31-18-9-21-25(33-17-3-4-24(29)22(27)10-17)16(12-30)13-32-26(21)23(28)11-18/h3-4,9-11,13,15,20,31H,2,5-8,14H2,1H3,(H,32,33)
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n/an/a 1.60n/an/an/an/a7.230



Wyeth Research



Assay Description
Tpl2/Cot activity was directly assayed using GST-MEK1 as a substrate. The phosphorylation on serine residues 217 and 221 of GST-MEK1 was detected by ...


Bioorg Med Chem Lett 19: 3485-8 (2009)

More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50197226
PNG
(4-((4-(but-2-ynyloxy)phenylsulfonyl)methyl)-1-(cyc...)
Show SMILES CC#CCOc1ccc(cc1)S(=O)(=O)CC1(CCN(CC1)S(=O)(=O)C1CC1)C(=O)NO
Show InChI InChI=1S/C20H26N2O7S2/c1-2-3-14-29-16-4-6-17(7-5-16)30(25,26)15-20(19(23)21-24)10-12-22(13-11-20)31(27,28)18-8-9-18/h4-7,18,24H,8-15H2,1H3,(H,21,23)
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n/an/a 1.60n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of TACE in human whole blood assay


Bioorg Med Chem Lett 17: 34-9 (2006)

More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50197220
PNG
(4-((4-(but-2-ynyloxy)phenylsulfonyl)methyl)-1-(3,5...)
Show SMILES CC#CCOc1ccc(cc1)S(=O)(=O)CC1(CCN(CC1)C(=O)c1c(Cl)cncc1Cl)C(=O)NO
Show InChI InChI=1S/C23H23Cl2N3O6S/c1-2-3-12-34-16-4-6-17(7-5-16)35(32,33)15-23(22(30)27-31)8-10-28(11-9-23)21(29)20-18(24)13-26-14-19(20)25/h4-7,13-14,31H,8-12,15H2,1H3,(H,27,30)
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n/an/a 1.70n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 17: 34-9 (2006)

More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50197232
PNG
(4-(4-but-2-ynyloxy-benzenesulfonylmethyl)-1-dimeth...)
Show SMILES CC#CCOc1ccc(cc1)S(=O)(=O)CC1(CCN(CC1)S(=O)(=O)N(C)C)C(=O)NO
Show InChI InChI=1S/C19H27N3O7S2/c1-4-5-14-29-16-6-8-17(9-7-16)30(25,26)15-19(18(23)20-24)10-12-22(13-11-19)31(27,28)21(2)3/h6-9,24H,10-15H2,1-3H3,(H,20,23)
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n/an/a 1.80n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of TACE in human whole blood assay


Bioorg Med Chem Lett 17: 34-9 (2006)

More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50197229
PNG
(4-((4-(but-2-ynyloxy)phenylsulfonyl)methyl)-N-hydr...)
Show SMILES CC#CCOc1ccc(cc1)S(=O)(=O)CC1(CCN(CC1)S(=O)(=O)Cc1ccncc1)C(=O)NO
Show InChI InChI=1S/C23H27N3O7S2/c1-2-3-16-33-20-4-6-21(7-5-20)34(29,30)18-23(22(27)25-28)10-14-26(15-11-23)35(31,32)17-19-8-12-24-13-9-19/h4-9,12-13,28H,10-11,14-18H2,1H3,(H,25,27)
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n/an/a 2n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of TACE in human whole blood assay


Bioorg Med Chem Lett 17: 34-9 (2006)

More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 8


(Homo sapiens (human))
BDBM29910
PNG
(substituted 6-aminoquinoline-3-carbonitrile, 21)
Show SMILES Fc1ccc(Nc2c(cnc3c(Cl)cc(NCc4cn(Cc5ccccn5)nn4)cc23)C#N)cc1Cl
Show InChI InChI=1S/C25H17Cl2FN8/c26-21-8-16(4-5-23(21)28)33-24-15(10-29)11-32-25-20(24)7-18(9-22(25)27)31-12-19-14-36(35-34-19)13-17-3-1-2-6-30-17/h1-9,11,14,31H,12-13H2,(H,32,33)
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n/an/a 2n/an/an/an/a7.230



Wyeth Research



Assay Description
Tpl2/Cot activity was directly assayed using GST-MEK1 as a substrate. The phosphorylation on serine residues 217 and 221 of GST-MEK1 was detected by ...


Bioorg Med Chem Lett 19: 3485-8 (2009)

More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50187794
PNG
(4-((4-(but-2-ynyloxy)phenylsulfonyl)methyl)-N-hydr...)
Show SMILES CC#CCOc1ccc(cc1)S(=O)(=O)CC1(CCN(Cc2ccncc2)CC1)C(=O)NO
Show InChI InChI=1S/C23H27N3O5S/c1-2-3-16-31-20-4-6-21(7-5-20)32(29,30)18-23(22(27)25-28)10-14-26(15-11-23)17-19-8-12-24-13-9-19/h4-9,12-13,28H,10-11,14-18H2,1H3,(H,25,27)
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n/an/a 2.10n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of TACE in human whole blood assay


Bioorg Med Chem Lett 17: 34-9 (2006)

More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50197210
PNG
(4-((4-(but-2-ynyloxy)phenylsulfonyl)methyl)-N-hydr...)
Show SMILES CC#CCOc1ccc(cc1)S(=O)(=O)CC1(CCN(CC1)S(=O)(=O)CCN1CCOCC1)C(=O)NO
Show InChI InChI=1S/C23H33N3O8S2/c1-2-3-15-34-20-4-6-21(7-5-20)35(29,30)19-23(22(27)24-28)8-10-26(11-9-23)36(31,32)18-14-25-12-16-33-17-13-25/h4-7,28H,8-19H2,1H3,(H,24,27)
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n/an/a 2.20n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of TACE in human whole blood assay


Bioorg Med Chem Lett 17: 34-9 (2006)

More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50197225
PNG
(4-((4-(but-2-ynyloxy)phenylsulfonyl)methyl)-1-(3,5...)
Show SMILES CC#CCOc1ccc(cc1)S(=O)(=O)CC1(CCN(CC1)S(=O)(=O)c1c(C)noc1C)C(=O)NO
Show InChI InChI=1S/C22H27N3O8S2/c1-4-5-14-32-18-6-8-19(9-7-18)34(28,29)15-22(21(26)23-27)10-12-25(13-11-22)35(30,31)20-16(2)24-33-17(20)3/h6-9,27H,10-15H2,1-3H3,(H,23,26)
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n/an/a 2.20n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of TACE in human whole blood assay


Bioorg Med Chem Lett 17: 34-9 (2006)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase kinase kinase 8


(Homo sapiens (human))
BDBM29922
PNG
(substituted 6-aminoquinoline-3-carbonitrile, 33)
Show SMILES CN1CCC(CC1)n1cc(CNc2cc(Cl)c3ncc(C#N)c(Nc4ccc(F)c(Cl)c4)c3c2)nn1
Show InChI InChI=1S/C25H23Cl2FN8/c1-35-6-4-19(5-7-35)36-14-18(33-34-36)13-30-17-8-20-24(32-16-2-3-23(28)21(26)9-16)15(11-29)12-31-25(20)22(27)10-17/h2-3,8-10,12,14,19,30H,4-7,13H2,1H3,(H,31,32)
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n/an/a 2.20n/an/an/an/a7.230



Wyeth Research



Assay Description
Tpl2/Cot activity was directly assayed using GST-MEK1 as a substrate. The phosphorylation on serine residues 217 and 221 of GST-MEK1 was detected by ...


Bioorg Med Chem Lett 19: 3485-8 (2009)

More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50187795
PNG
(4-((4-(but-2-ynyloxy)phenylsulfonyl)methyl)-N-hydr...)
Show SMILES CC#CCOc1ccc(cc1)S(=O)(=O)CC1(CCN(CC1)C(=O)c1ccncc1)C(=O)NO
Show InChI InChI=1S/C23H25N3O6S/c1-2-3-16-32-19-4-6-20(7-5-19)33(30,31)17-23(22(28)25-29)10-14-26(15-11-23)21(27)18-8-12-24-13-9-18/h4-9,12-13,29H,10-11,14-17H2,1H3,(H,25,28)
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n/an/a 2.60n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of TACE in human whole blood assay


Bioorg Med Chem Lett 17: 34-9 (2006)

More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50197218
PNG
(4-((4-(but-2-ynyloxy)phenylsulfonyl)methyl)-1-(cyc...)
Show SMILES CC#CCOc1ccc(cc1)S(=O)(=O)CC1(CCN(CC1)S(=O)(=O)C1CCCCC1)C(=O)NO
Show InChI InChI=1S/C23H32N2O7S2/c1-2-3-17-32-19-9-11-20(12-10-19)33(28,29)18-23(22(26)24-27)13-15-25(16-14-23)34(30,31)21-7-5-4-6-8-21/h9-12,21,27H,4-8,13-18H2,1H3,(H,24,26)
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n/an/a 2.80n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of TACE in human whole blood assay


Bioorg Med Chem Lett 17: 34-9 (2006)

More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50197216
PNG
(4-((4-(but-2-ynyloxy)phenylsulfonyl)methyl)-1-(1,2...)
Show SMILES CC#CCOc1ccc(cc1)S(=O)(=O)CC1(CCN(CC1)S(=O)(=O)c1cn(C)c(C)n1)C(=O)NO
Show InChI InChI=1S/C22H28N4O7S2/c1-4-5-14-33-18-6-8-19(9-7-18)34(29,30)16-22(21(27)24-28)10-12-26(13-11-22)35(31,32)20-15-25(3)17(2)23-20/h6-9,15,28H,10-14,16H2,1-3H3,(H,24,27)
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n/an/a 3n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of TACE in human whole blood assay


Bioorg Med Chem Lett 17: 34-9 (2006)

More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 8


(Homo sapiens (human))
BDBM29912
PNG
(substituted 6-aminoquinoline-3-carbonitrile, 23)
Show SMILES Fc1ccc(Nc2c(cnc3c(Cl)cc(NCc4cn(nn4)-c4ccncc4)cc23)C#N)cc1Cl
Show InChI InChI=1S/C24H15Cl2FN8/c25-20-8-15(1-2-22(20)27)32-23-14(10-28)11-31-24-19(23)7-16(9-21(24)26)30-12-17-13-35(34-33-17)18-3-5-29-6-4-18/h1-9,11,13,30H,12H2,(H,31,32)
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n/an/a 3n/an/an/an/a7.230



Wyeth Research



Assay Description
Tpl2/Cot activity was directly assayed using GST-MEK1 as a substrate. The phosphorylation on serine residues 217 and 221 of GST-MEK1 was detected by ...


Bioorg Med Chem Lett 19: 3485-8 (2009)

More data for this
Ligand-Target Pair
Collagenase


(homo sapiens (human))
BDBM50197218
PNG
(4-((4-(but-2-ynyloxy)phenylsulfonyl)methyl)-1-(cyc...)
Show SMILES CC#CCOc1ccc(cc1)S(=O)(=O)CC1(CCN(CC1)S(=O)(=O)C1CCCCC1)C(=O)NO
Show InChI InChI=1S/C23H32N2O7S2/c1-2-3-17-32-19-9-11-20(12-10-19)33(28,29)18-23(22(26)24-27)13-15-25(16-14-23)34(30,31)21-7-5-4-6-8-21/h9-12,21,27H,4-8,13-18H2,1H3,(H,24,26)
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n/an/a 4n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of MMP2


Bioorg Med Chem Lett 17: 34-9 (2006)

More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 8


(Homo sapiens (human))
BDBM29909
PNG
(substituted 6-aminoquinoline-3-carbonitrile, 20)
Show SMILES Fc1ccc(Nc2c(cnc3c(Cl)cc(NCc4cn(Cc5ccncc5)nn4)cc23)C#N)cc1Cl
Show InChI InChI=1S/C25H17Cl2FN8/c26-21-8-17(1-2-23(21)28)33-24-16(10-29)11-32-25-20(24)7-18(9-22(25)27)31-12-19-14-36(35-34-19)13-15-3-5-30-6-4-15/h1-9,11,14,31H,12-13H2,(H,32,33)
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n/an/a 4n/an/an/an/a7.230



Wyeth Research



Assay Description
Tpl2/Cot activity was directly assayed using GST-MEK1 as a substrate. The phosphorylation on serine residues 217 and 221 of GST-MEK1 was detected by ...


Bioorg Med Chem Lett 19: 3485-8 (2009)

More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 8


(Homo sapiens (human))
BDBM29921
PNG
(substituted 6-aminoquinoline-3-carbonitrile, 32)
Show SMILES Fc1ccc(Nc2c(cnc3c(Cl)cc(NCc4cn(nn4)C4CCNCC4)cc23)C#N)cc1Cl
Show InChI InChI=1S/C24H21Cl2FN8/c25-20-8-15(1-2-22(20)27)32-23-14(10-28)11-31-24-19(23)7-16(9-21(24)26)30-12-17-13-35(34-33-17)18-3-5-29-6-4-18/h1-2,7-9,11,13,18,29-30H,3-6,12H2,(H,31,32)
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n/an/a 5.30n/an/an/an/a7.230



Wyeth Research



Assay Description
Tpl2/Cot activity was directly assayed using GST-MEK1 as a substrate. The phosphorylation on serine residues 217 and 221 of GST-MEK1 was detected by ...


Bioorg Med Chem Lett 19: 3485-8 (2009)

More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50197235
PNG
(4-((4-(but-2-ynyloxy)phenylsulfonyl)methyl)-N-hydr...)
Show SMILES CC#CCOc1ccc(cc1)S(=O)(=O)CC1(CCN(CC1)c1ccncc1)C(=O)NO
Show InChI InChI=1S/C22H25N3O5S/c1-2-3-16-30-19-4-6-20(7-5-19)31(28,29)17-22(21(26)24-27)10-14-25(15-11-22)18-8-12-23-13-9-18/h4-9,12-13,27H,10-11,14-17H2,1H3,(H,24,26)
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n/an/a 5.60n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of TACE in human whole blood assay


Bioorg Med Chem Lett 17: 34-9 (2006)

More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 8


(Homo sapiens (human))
BDBM29906
PNG
(substituted 6-aminoquinoline-3-carbonitrile, 17)
Show SMILES OC(=O)Cn1cc(CNc2cc(Br)c3ncc(C#N)c(Nc4ccc(F)c(Cl)c4)c3c2)nn1
Show InChI InChI=1S/C21H14BrClFN7O2/c22-16-4-13(26-8-14-9-31(30-29-14)10-19(32)33)3-15-20(11(6-25)7-27-21(15)16)28-12-1-2-18(24)17(23)5-12/h1-5,7,9,26H,8,10H2,(H,27,28)(H,32,33)
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PubMed
n/an/a 7n/an/an/an/a7.230



Wyeth Research



Assay Description
Tpl2/Cot activity was directly assayed using GST-MEK1 as a substrate. The phosphorylation on serine residues 217 and 221 of GST-MEK1 was detected by ...


Bioorg Med Chem Lett 19: 3485-8 (2009)

More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50197230
PNG
(4-((4-(but-2-ynyloxy)phenylsulfonyl)methyl)-1-(5-c...)
Show SMILES CC#CCOc1ccc(cc1)S(=O)(=O)CC1(CCN(CC1)S(=O)(=O)c1ccc(Cl)s1)C(=O)NO
Show InChI InChI=1S/C21H23ClN2O7S3/c1-2-3-14-31-16-4-6-17(7-5-16)33(27,28)15-21(20(25)23-26)10-12-24(13-11-21)34(29,30)19-9-8-18(22)32-19/h4-9,26H,10-15H2,1H3,(H,23,25)
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n/an/a 7n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of TACE in human whole blood assay


Bioorg Med Chem Lett 17: 34-9 (2006)

More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 8


(Homo sapiens (human))
BDBM29911
PNG
(substituted 6-aminoquinoline-3-carbonitrile, 22)
Show SMILES Fc1ccc(Nc2c(cnc3c(Cl)cc(NCc4cn(nn4)-c4cccnc4)cc23)C#N)cc1Cl
Show InChI InChI=1S/C24H15Cl2FN8/c25-20-7-15(3-4-22(20)27)32-23-14(9-28)10-31-24-19(23)6-16(8-21(24)26)30-11-17-13-35(34-33-17)18-2-1-5-29-12-18/h1-8,10,12-13,30H,11H2,(H,31,32)
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n/an/a 7.60n/an/an/an/a7.230



Wyeth Research



Assay Description
Tpl2/Cot activity was directly assayed using GST-MEK1 as a substrate. The phosphorylation on serine residues 217 and 221 of GST-MEK1 was detected by ...


Bioorg Med Chem Lett 19: 3485-8 (2009)

More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 8


(Homo sapiens (human))
BDBM29918
PNG
(substituted 6-aminoquinoline-3-carbonitrile, 29)
Show SMILES Fc1ccc(Nc2c(cnc3c(Cl)cc(NCc4cn(CCN5CCOCC5)nn4)cc23)C#N)cc1Cl
Show InChI InChI=1S/C25H23Cl2FN8O/c26-21-10-17(1-2-23(21)28)32-24-16(12-29)13-31-25-20(24)9-18(11-22(25)27)30-14-19-15-36(34-33-19)4-3-35-5-7-37-8-6-35/h1-2,9-11,13,15,30H,3-8,14H2,(H,31,32)
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n/an/a 8n/an/an/an/a7.230



Wyeth Research



Assay Description
Tpl2/Cot activity was directly assayed using GST-MEK1 as a substrate. The phosphorylation on serine residues 217 and 221 of GST-MEK1 was detected by ...


Bioorg Med Chem Lett 19: 3485-8 (2009)

More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 8


(Homo sapiens (human))
BDBM29924
PNG
(substituted 6-aminoquinoline-3-carbonitrile, 35)
Show SMILES CCCN1CCC(CC1)n1cc(CNc2cc(Cl)c3ncc(C#N)c(Nc4ccc(F)c(Cl)c4)c3c2)nn1
Show InChI InChI=1S/C27H27Cl2FN8/c1-2-7-37-8-5-21(6-9-37)38-16-20(35-36-38)15-32-19-10-22-26(34-18-3-4-25(30)23(28)11-18)17(13-31)14-33-27(22)24(29)12-19/h3-4,10-12,14,16,21,32H,2,5-9,15H2,1H3,(H,33,34)
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n/an/a 8.20n/an/an/an/a7.230



Wyeth Research



Assay Description
Tpl2/Cot activity was directly assayed using GST-MEK1 as a substrate. The phosphorylation on serine residues 217 and 221 of GST-MEK1 was detected by ...


Bioorg Med Chem Lett 19: 3485-8 (2009)

More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM11867
PNG
(CHEMBL234350 | N-Hydroxy-4-{[(4-phenoxyphenyl)sulf...)
Show SMILES ONC(=O)C1(CS(=O)(=O)c2ccc(Oc3ccccc3)cc2)CCN(CCc2ccccc2)CC1
Show InChI InChI=1S/C27H30N2O5S/c30-26(28-31)27(16-19-29(20-17-27)18-15-22-7-3-1-4-8-22)21-35(32,33)25-13-11-24(12-14-25)34-23-9-5-2-6-10-23/h1-14,31H,15-21H2,(H,28,30)
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PubMed
n/an/a 9n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of MMP9


Bioorg Med Chem Lett 17: 34-9 (2006)

More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50171543
PNG
(4-(4-(but-2-ynyloxy)phenylsulfonyl)-N-hydroxy-2,2-...)
Show SMILES CC#CCOc1ccc(cc1)S(=O)(=O)N1CCSC(C)(C)C1C(=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)
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PubMed
n/an/a 9n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of TACE in human whole blood assay


Bioorg Med Chem Lett 17: 34-9 (2006)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Collagenase


(Homo sapiens (human))
BDBM50171543
PNG
(4-(4-(but-2-ynyloxy)phenylsulfonyl)-N-hydroxy-2,2-...)
Show SMILES CC#CCOc1ccc(cc1)S(=O)(=O)N1CCSC(C)(C)C1C(=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)
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n/an/a 9n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of MMP13


Bioorg Med Chem Lett 17: 34-9 (2006)

More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 8


(Homo sapiens (human))
BDBM29925
PNG
(substituted 6-aminoquinoline-3-carbonitrile, 36)
Show SMILES CC(C)N1CCC(CC1)n1cc(CNc2cc(Cl)c3ncc(C#N)c(Nc4ccc(F)c(Cl)c4)c3c2)nn1
Show InChI InChI=1S/C27H27Cl2FN8/c1-16(2)37-7-5-21(6-8-37)38-15-20(35-36-38)14-32-19-9-22-26(34-18-3-4-25(30)23(28)10-18)17(12-31)13-33-27(22)24(29)11-19/h3-4,9-11,13,15-16,21,32H,5-8,14H2,1-2H3,(H,33,34)
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n/an/a 9.10n/an/an/an/a7.230



Wyeth Research



Assay Description
Tpl2/Cot activity was directly assayed using GST-MEK1 as a substrate. The phosphorylation on serine residues 217 and 221 of GST-MEK1 was detected by ...


Bioorg Med Chem Lett 19: 3485-8 (2009)

More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 8


(Homo sapiens (human))
BDBM29901
PNG
(substituted 6-aminoquinoline-3-carbonitrile, 12)
Show SMILES OC(=O)Cn1cc(CNc2cc(Cl)c3ncc(C#N)c(Nc4ccc(F)c(Cl)c4)c3c2)nn1
Show InChI InChI=1S/C21H14Cl2FN7O2/c22-16-4-12(1-2-18(16)24)28-20-11(6-25)7-27-21-15(20)3-13(5-17(21)23)26-8-14-9-31(30-29-14)10-19(32)33/h1-5,7,9,26H,8,10H2,(H,27,28)(H,32,33)
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n/an/a 9.60n/an/an/an/a7.230



Wyeth Research



Assay Description
Tpl2/Cot activity was directly assayed using GST-MEK1 as a substrate. The phosphorylation on serine residues 217 and 221 of GST-MEK1 was detected by ...


Bioorg Med Chem Lett 19: 3485-8 (2009)

More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 8


(Homo sapiens (human))
BDBM29926
PNG
(substituted 6-aminoquinoline-3-carbonitrile, 37)
Show SMILES Fc1ccc(Nc2c(cnc3c(Cl)cc(NCc4cn(nn4)C4CCN(CC4)C4CCC4)cc23)C#N)cc1Cl
Show InChI InChI=1S/C28H27Cl2FN8/c29-24-11-18(4-5-26(24)31)35-27-17(13-32)14-34-28-23(27)10-19(12-25(28)30)33-15-20-16-39(37-36-20)22-6-8-38(9-7-22)21-2-1-3-21/h4-5,10-12,14,16,21-22,33H,1-3,6-9,15H2,(H,34,35)
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PubMed
n/an/a 10n/an/an/an/a7.230



Wyeth Research



Assay Description
Tpl2/Cot activity was directly assayed using GST-MEK1 as a substrate. The phosphorylation on serine residues 217 and 221 of GST-MEK1 was detected by ...


Bioorg Med Chem Lett 19: 3485-8 (2009)

More data for this
Ligand-Target Pair
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