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Compile Data Set for Download or QSAR

Found 804 hits with Last Name = 'lovering' and Initial = 'f'   
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
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50370424
PNG
(CHEMBL1791292)
Show SMILES [#6]-[#6]-[#6@@H](-[#6])-[#6@H](-[#7]-[#6](=O)-[#6](-[#6]-c1ccc(-[#8]-[#6]-[#6](-[#8])=O)c(c1)-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#8])=O)-[#7]-[#6](-[#6])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](-[#7])=O
Show InChI InChI=1S/C30H44N8O12/c1-4-14(2)24(28(47)36-18(25(31)44)6-5-9-34-30(32)33)38-27(46)19(37-26(45)20(12-22(40)41)35-15(3)39)11-16-7-8-21(50-13-23(42)43)17(10-16)29(48)49/h7-8,10,14,18-20,24H,4-6,9,11-13H2,1-3H3,(H2,31,44)(H,35,39)(H,36,47)(H,37,45)(H,38,46)(H,40,41)(H,42,43)(H,48,49)(H4,32,33,34)/t14-,18+,19?,20+,24+/m1/s1
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1.10E+4n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against Protein-tyrosine phosphatase 1B hydrolysis of p-nitrophenol phosphate


Bioorg Med Chem Lett 14: 5081-3 (2004)


Article DOI: 10.1016/j.bmcl.2004.07.078
BindingDB Entry DOI: 10.7270/Q2PV6M4Z
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50370425
PNG
(CHEMBL1791291)
Show SMILES [#6]-[#6]-[#6@@H](-[#6])-[#6@H](-[#7]-[#6](=O)-[#6](-[#6]-c1ccc(-[#8]-[#6]-[#6](-[#8])=O)c(c1)-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#8])=O)-[#7]-[#6](-[#6])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6]-[#6](-[#7])=O
Show InChI InChI=1S/C36H53N11O15/c1-4-17(2)30(34(59)45-21(6-5-9-40-36(38)39)31(56)43-15-27(51)42-14-26(50)41-13-25(37)49)47-33(58)22(46-32(57)23(12-28(52)53)44-18(3)48)11-19-7-8-24(62-16-29(54)55)20(10-19)35(60)61/h7-8,10,17,21-23,30H,4-6,9,11-16H2,1-3H3,(H2,37,49)(H,41,50)(H,42,51)(H,43,56)(H,44,48)(H,45,59)(H,46,57)(H,47,58)(H,52,53)(H,54,55)(H,60,61)(H4,38,39,40)/t17-,21+,22?,23+,30+/m1/s1
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1.80E+4n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against Protein-tyrosine phosphatase 1B hydrolysis of p-nitrophenol phosphate


Bioorg Med Chem Lett 14: 5081-3 (2004)


Article DOI: 10.1016/j.bmcl.2004.07.078
BindingDB Entry DOI: 10.7270/Q2PV6M4Z
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50153248
PNG
(CHEMBL183738 | N-acetyl-Asp-{5-(2-Amino-2-carboxy-...)
Show SMILES CCC(C)[C@H](NC(=O)C(Cc1ccc(OCC(O)=O)c(c1)C(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)C(N)=O
Show InChI InChI=1S/C24H32N4O11/c1-4-11(2)20(21(25)34)28-23(36)15(27-22(35)16(9-18(30)31)26-12(3)29)8-13-5-6-17(39-10-19(32)33)14(7-13)24(37)38/h5-7,11,15-16,20H,4,8-10H2,1-3H3,(H2,25,34)(H,26,29)(H,27,35)(H,28,36)(H,30,31)(H,32,33)(H,37,38)/t11?,15?,16-,20-/m0/s1
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4.10E+4n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against Protein-tyrosine phosphatase 1B hydrolysis of p-nitrophenol phosphate


Bioorg Med Chem Lett 14: 5081-3 (2004)


Article DOI: 10.1016/j.bmcl.2004.07.078
BindingDB Entry DOI: 10.7270/Q2PV6M4Z
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50239500
PNG
(CHEMBL4066705)
Show SMILES CC[C@H]1[C@@H](COc2nccc3cc(C(N)=O)c(OC)cc23)NC(=O)[C@@H]1F |r|
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n/an/a 0.100n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 60: 5521-5542 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00231
BindingDB Entry DOI: 10.7270/Q26D5W42
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM319575
PNG
(5-(((2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-...)
Show SMILES CC[C@H]1[C@@H](COc2cccc3cc(C(N)=O)c(OC)cc23)NC(=O)[C@H]1F |r|
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n/an/a 0.100n/an/an/an/an/an/a



Pfizer Inc.

US Patent




US Patent US10174000 (2019)


BindingDB Entry DOI: 10.7270/Q27S7QWQ
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50239499
PNG
(CHEMBL4081711)
Show SMILES CC[C@H]1[C@@H](COc2nccc3cc(C(N)=O)c(OC)cc23)NC(=O)[C@H]1F |r|
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n/an/a 0.200n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 60: 5521-5542 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00231
BindingDB Entry DOI: 10.7270/Q26D5W42
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50239498
PNG
(CHEMBL4093120)
Show SMILES COc1cc2c(OC[C@H]3NC(=O)[C@@H](F)[C@H]3C)nccc2cc1C(N)=O |r|
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Pfizer Inc.

Curated by ChEMBL




J Med Chem 60: 5521-5542 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00231
BindingDB Entry DOI: 10.7270/Q26D5W42
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM319574
PNG
(4-(((2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-...)
Show SMILES CC[C@H]1[C@@H](COc2cncc3cc(C(N)=O)c(OC)cc23)NC(=O)[C@H]1F |r|
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Pfizer Inc.

US Patent




US Patent US10174000 (2019)


BindingDB Entry DOI: 10.7270/Q27S7QWQ
More data for this
Ligand-Target Pair
72 kDa type IV 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)


Article DOI: 10.1016/j.bmcl.2006.10.004
BindingDB Entry DOI: 10.7270/Q2862G2M
More data for this
Ligand-Target Pair
Matrix metalloproteinase 13


(Bos taurus)
BDBM50170292
PNG
((S)-2-{4'-[(5-Methanesulfonylamino-benzofuran-2-ca...)
Show SMILES CC(C)[C@H](NS(=O)(=O)c1ccc(cc1)-c1ccc(NC(=O)c2cc3cc(NS(C)(=O)=O)ccc3o2)cc1)C(O)=O
Show InChI InChI=1S/C27H27N3O8S2/c1-16(2)25(27(32)33)30-40(36,37)22-11-6-18(7-12-22)17-4-8-20(9-5-17)28-26(31)24-15-19-14-21(29-39(3,34)35)10-13-23(19)38-24/h4-16,25,29-30H,1-3H3,(H,28,31)(H,32,33)/t25-/m0/s1
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against MMP-13 of bovine articular cartilage explants


Bioorg Med Chem Lett 15: 4105-9 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.019
BindingDB Entry DOI: 10.7270/Q2TX3DXK
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM319564
PNG
(4-Amino-1-{[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrro...)
Show SMILES CC[C@H]1[C@@H](COc2ncc(N)c3cc(C(N)=O)c(OC)cc23)NC(=O)[C@H]1F |r|
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n/an/a 0.5n/an/an/an/an/an/a



Pfizer Inc.

US Patent




US Patent US10174000 (2019)


BindingDB Entry DOI: 10.7270/Q27S7QWQ
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50239507
PNG
(CHEMBL4091434)
Show SMILES CC[C@@H]1CC(=O)N[C@@H]1COc1nccc2cc(C(N)=O)c(OC)cc12 |r|
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Pfizer Inc.

Curated by ChEMBL




J Med Chem 60: 5521-5542 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00231
BindingDB Entry DOI: 10.7270/Q26D5W42
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 |r|
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)


Article DOI: 10.1016/j.bmcl.2006.10.004
BindingDB Entry DOI: 10.7270/Q2862G2M
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM319568
PNG
(1-(((4S,7S)-7-fluoro-6-oxo-5-azaspiro[2.4]heptan-4...)
Show SMILES CC(C)Oc1cc2c(OC[C@H]3NC(=O)[C@@H](F)C33CC3)nccc2cc1C(N)=O |r|
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n/an/a 0.600n/an/an/an/an/an/a



Pfizer Inc.

US Patent




US Patent US10174000 (2019)


BindingDB Entry DOI: 10.7270/Q27S7QWQ
More data for this
Ligand-Target Pair
Matrix metalloproteinase 13


(Bos taurus)
BDBM50170302
PNG
((S)-2-{4'-[(5-Chloro-benzofuran-2-carbonyl)-amino]...)
Show SMILES CC(C)[C@H](NS(=O)(=O)c1ccc(cc1)-c1ccc(NC(=O)c2cc3cc(Cl)ccc3o2)cc1)C(O)=O
Show InChI InChI=1S/C26H23ClN2O6S/c1-15(2)24(26(31)32)29-36(33,34)21-10-5-17(6-11-21)16-3-8-20(9-4-16)28-25(30)23-14-18-13-19(27)7-12-22(18)35-23/h3-15,24,29H,1-2H3,(H,28,30)(H,31,32)/t24-/m0/s1
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against MMP-13 of bovine articular cartilage explants


Bioorg Med Chem Lett 15: 4105-9 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.019
BindingDB Entry DOI: 10.7270/Q2TX3DXK
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50239508
PNG
(CHEMBL4085199)
Show SMILES [H][C@]12[C@H](C)[C@@]1(F)C(=O)N[C@@H]2COc1nccc2cc(C(N)=O)c(OC)cc12 |r|
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Pfizer Inc.

Curated by ChEMBL




J Med Chem 60: 5521-5542 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00231
BindingDB Entry DOI: 10.7270/Q26D5W42
More data for this
Ligand-Target Pair
Matrix metalloproteinase 13


(Bos taurus)
BDBM50170287
PNG
((S)-2-{4'-[(5-Methoxy-benzofuran-2-carbonyl)-amino...)
Show SMILES COc1ccc2oc(cc2c1)C(=O)Nc1ccc(cc1)-c1ccc(cc1)S(=O)(=O)N[C@@H](C(C)C)C(O)=O
Show InChI InChI=1S/C27H26N2O7S/c1-16(2)25(27(31)32)29-37(33,34)22-11-6-18(7-12-22)17-4-8-20(9-5-17)28-26(30)24-15-19-14-21(35-3)10-13-23(19)36-24/h4-16,25,29H,1-3H3,(H,28,30)(H,31,32)/t25-/m0/s1
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n/an/a 0.660n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against MMP-13 of bovine articular cartilage explants


Bioorg Med Chem Lett 15: 4105-9 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.019
BindingDB Entry DOI: 10.7270/Q2TX3DXK
More data for this
Ligand-Target Pair
Matrix metalloproteinase 13


(Bos taurus)
BDBM50170300
PNG
((S)-3-Methyl-2-{4'-[(5-nitro-benzofuran-2-carbonyl...)
Show SMILES CC(C)[C@H](NS(=O)(=O)c1ccc(cc1)-c1ccc(NC(=O)c2cc3cc(ccc3o2)[N+]([O-])=O)cc1)C(O)=O
Show InChI InChI=1S/C26H23N3O8S/c1-15(2)24(26(31)32)28-38(35,36)21-10-5-17(6-11-21)16-3-7-19(8-4-16)27-25(30)23-14-18-13-20(29(33)34)9-12-22(18)37-23/h3-15,24,28H,1-2H3,(H,27,30)(H,31,32)/t24-/m0/s1
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against MMP-13 of bovine articular cartilage explants


Bioorg Med Chem Lett 15: 4105-9 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.019
BindingDB Entry DOI: 10.7270/Q2TX3DXK
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM319575
PNG
(5-(((2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-...)
Show SMILES CC[C@H]1[C@@H](COc2cccc3cc(C(N)=O)c(OC)cc23)NC(=O)[C@H]1F |r|
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n/an/a 0.800n/an/an/an/an/an/a



Pfizer Inc.

US Patent




US Patent US10174000 (2019)


BindingDB Entry DOI: 10.7270/Q27S7QWQ
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM319572
PNG
(1-(((4S,7S)-7-fluoro-6-oxo-5-azaspiro[2.4]heptan-4...)
Show SMILES COc1cc2c(OC[C@H]3NC(=O)[C@@H](F)C33CC3)nccc2cc1C(N)=O |r|
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Pfizer Inc.

US Patent




US Patent US10174000 (2019)


BindingDB Entry DOI: 10.7270/Q27S7QWQ
More data for this
Ligand-Target Pair
Matrix metalloproteinase 13


(Bos taurus)
BDBM50170294
PNG
((S)-2-{4'-[(5-Acetylamino-benzofuran-2-carbonyl)-a...)
Show SMILES CC(C)[C@H](NS(=O)(=O)c1ccc(cc1)-c1ccc(NC(=O)c2cc3cc(NC(C)=O)ccc3o2)cc1)C(O)=O
Show InChI InChI=1S/C28H27N3O7S/c1-16(2)26(28(34)35)31-39(36,37)23-11-6-19(7-12-23)18-4-8-21(9-5-18)30-27(33)25-15-20-14-22(29-17(3)32)10-13-24(20)38-25/h4-16,26,31H,1-3H3,(H,29,32)(H,30,33)(H,34,35)/t26-/m0/s1
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n/an/a 0.980n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against MMP-13 of bovine articular cartilage explants


Bioorg Med Chem Lett 15: 4105-9 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.019
BindingDB Entry DOI: 10.7270/Q2TX3DXK
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))
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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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of TACE


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


Article DOI: 10.1016/j.bmcl.2006.10.004
BindingDB Entry DOI: 10.7270/Q2862G2M
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))
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))
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))
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))
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))
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)


Article DOI: 10.1016/j.bmcl.2006.10.004
BindingDB Entry DOI: 10.7270/Q2862G2M
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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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of TACE


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


Article DOI: 10.1016/j.bmcl.2006.10.004
BindingDB Entry DOI: 10.7270/Q2862G2M
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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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of TACE


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


Article DOI: 10.1016/j.bmcl.2006.10.004
BindingDB Entry DOI: 10.7270/Q2862G2M
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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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of TACE


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


Article DOI: 10.1016/j.bmcl.2006.10.004
BindingDB Entry DOI: 10.7270/Q2862G2M
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)


Article DOI: 10.1016/j.bmcl.2006.10.004
BindingDB Entry DOI: 10.7270/Q2862G2M
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)


Article DOI: 10.1016/j.bmcl.2006.10.004
BindingDB Entry DOI: 10.7270/Q2862G2M
More data for this
Ligand-Target Pair
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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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of TACE in human whole blood assay


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


Article DOI: 10.1016/j.bmcl.2006.10.004
BindingDB Entry DOI: 10.7270/Q2862G2M
More data for this
Ligand-Target Pair
Collagenase 3


(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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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of MMP13


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


Article DOI: 10.1016/j.bmcl.2006.10.004
BindingDB Entry DOI: 10.7270/Q2862G2M
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)


Article DOI: 10.1016/j.bmcl.2006.10.004
BindingDB Entry DOI: 10.7270/Q2862G2M
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM319554
PNG
(4-(1-methyl-1H-pyrazol-4-yl)-1-{[(2S)-5-oxopyrroli...)
Show SMILES CC(C)Oc1cc2c(OC[C@@H]3CCC(=O)N3)ncc(-c3cnn(C)c3)c2cc1C(N)=O |r|
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US Patent
n/an/a 1.10n/an/an/an/an/an/a



Pfizer Inc.

US Patent




US Patent US10174000 (2019)


BindingDB Entry DOI: 10.7270/Q27S7QWQ
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM319566
PNG
(1-(((4S,7R)-7-fluoro-6-oxo-5-azaspiro[2.4]heptan-4...)
Show SMILES CC(C)Oc1cc2c(OC[C@H]3NC(=O)[C@H](F)C33CC3)nccc2cc1C(N)=O |r|
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Pfizer Inc.

US Patent




US Patent US10174000 (2019)


BindingDB Entry DOI: 10.7270/Q27S7QWQ
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)


Article DOI: 10.1016/j.bmcl.2006.10.004
BindingDB Entry DOI: 10.7270/Q2862G2M
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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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)


Article DOI: 10.1016/j.bmcl.2006.10.004
BindingDB Entry DOI: 10.7270/Q2862G2M
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
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50239491
PNG
(CHEMBL4083655)
Show SMILES COc1cc2c(OC[C@@H]3CCC(=O)N3)cccc2cc1C(N)=O |r|
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n/an/a 1.30n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 60: 5521-5542 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00231
BindingDB Entry DOI: 10.7270/Q26D5W42
More data for this
Ligand-Target Pair
Matrix metalloproteinase 13


(Bos taurus)
BDBM28485
PNG
((2S)-2-({4-[4-(1-benzofuran-2-amido)phenyl]benzene...)
Show SMILES CC(C)[C@H](NS(=O)(=O)c1ccc(cc1)-c1ccc(NC(=O)c2cc3ccccc3o2)cc1)C(O)=O |r|
Show InChI InChI=1S/C26H24N2O6S/c1-16(2)24(26(30)31)28-35(32,33)21-13-9-18(10-14-21)17-7-11-20(12-8-17)27-25(29)23-15-19-5-3-4-6-22(19)34-23/h3-16,24,28H,1-2H3,(H,27,29)(H,30,31)/t24-/m0/s1
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n/an/a 1.30n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against MMP-13 of bovine articular cartilage explants


Bioorg Med Chem Lett 15: 4105-9 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.019
BindingDB Entry DOI: 10.7270/Q2TX3DXK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50239493
PNG
(CHEMBL4103497)
Show SMILES CCC[C@@H]1CC(=O)N[C@@H]1COc1nccc2cc(C(N)=O)c(OC)cc12 |r|
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Pfizer Inc.

Curated by ChEMBL




J Med Chem 60: 5521-5542 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00231
BindingDB Entry DOI: 10.7270/Q26D5W42
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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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of TACE in human whole blood assay


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


Article DOI: 10.1016/j.bmcl.2006.10.004
BindingDB Entry DOI: 10.7270/Q2862G2M
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)


Article DOI: 10.1016/j.bmcl.2006.10.004
BindingDB Entry DOI: 10.7270/Q2862G2M
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 |w:24.26|
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)


Article DOI: 10.1016/j.bmcl.2006.10.004
BindingDB Entry DOI: 10.7270/Q2862G2M
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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n/an/a 1.40n/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)


Article DOI: 10.1016/j.bmcl.2006.10.004
BindingDB Entry DOI: 10.7270/Q2862G2M
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)


Article DOI: 10.1016/j.bmcl.2006.10.004
BindingDB Entry DOI: 10.7270/Q2862G2M
More data for this
Ligand-Target Pair
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