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Compile Data Set for Download or QSAR

Found 291 hits with Last Name = 'mellor' and Initial = 'gw'   
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
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM8126
PNG
(N-phenyl-4-{pyrazolo[1,5-a]pyridazin-3-yl}pyrimidi...)
Show SMILES N(c1ccccc1)c1nccc(n1)-c1cnn2ncccc12
Show InChI InChI=1S/C16H12N6/c1-2-5-12(6-3-1)20-16-17-10-8-14(21-16)13-11-19-22-15(13)7-4-9-18-22/h1-11H,(H,17,20,21)
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19n/an/an/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of GSK3beta expressed in Escherichia coli or baculovirus-infected insect cells using ATP as substrate by fluorescence polarization assay


J Med Chem 54: 5131-43 (2011)


Article DOI: 10.1021/jm200349b
BindingDB Entry DOI: 10.7270/Q2F47PHP
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50105748
PNG
(4-(4-(4-fluorophenyl)-1-(piperidin-4-yl)-1H-imidaz...)
Show SMILES Fc1ccc(cc1)-c1ncn(C2CCNCC2)c1-c1ccnc(Nc2ccccc2)n1
Show InChI InChI=1S/C24H23FN6/c25-18-8-6-17(7-9-18)22-23(31(16-28-22)20-10-13-26-14-11-20)21-12-15-27-24(30-21)29-19-4-2-1-3-5-19/h1-9,12,15-16,20,26H,10-11,13-14H2,(H,27,29,30)
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n/an/a 1.40n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of p38alpha expressed in Escherichia coli or baculovirus-infected insect cells by TR-FRET assay


J Med Chem 54: 5131-43 (2011)


Article DOI: 10.1021/jm200349b
BindingDB Entry DOI: 10.7270/Q2F47PHP
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (Human))
BDBM50418169
PNG
(CHEMBL1761516)
Show SMILES CCc1ccc(cc1)-c1cc(C(N)=O)c(NC(N)=O)s1
Show InChI InChI=1S/C14H15N3O2S/c1-2-8-3-5-9(6-4-8)11-7-10(12(15)18)13(20-11)17-14(16)19/h3-7H,2H2,1H3,(H2,15,18)(H3,16,17,19)
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n/an/a 7.94n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of IKK-beta


Bioorg Med Chem Lett 21: 2255-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.107
BindingDB Entry DOI: 10.7270/Q2GF0VS3
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (Human))
BDBM50418165
PNG
(CHEMBL1761512)
Show SMILES CCCS(=O)(=O)N1CCC(CC1)c1c[nH]c2c(cc(cc12)-c1ccccc1)C(N)=O
Show InChI InChI=1S/C23H27N3O3S/c1-2-12-30(28,29)26-10-8-17(9-11-26)21-15-25-22-19(21)13-18(14-20(22)23(24)27)16-6-4-3-5-7-16/h3-7,13-15,17,25H,2,8-12H2,1H3,(H2,24,27)
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n/an/a 12.6n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of IKK-beta


Bioorg Med Chem Lett 21: 2255-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.107
BindingDB Entry DOI: 10.7270/Q2GF0VS3
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Sgk1


(Homo sapiens (Human))
BDBM50296011
PNG
(2-cyclopentyl-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin...)
Show SMILES OC(=O)c1ccc(cc1C1CCCC1)-c1c[nH]c2ncc(cc12)-c1ccccc1
Show InChI InChI=1S/C25H22N2O2/c28-25(29)20-11-10-18(12-21(20)17-8-4-5-9-17)23-15-27-24-22(23)13-19(14-26-24)16-6-2-1-3-7-16/h1-3,6-7,10-15,17H,4-5,8-9H2,(H,26,27)(H,28,29)
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n/an/a 13n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of SGK1 expressed in Escherichia coli or baculovirus-infected insect cells by IMAP assay


J Med Chem 54: 5131-43 (2011)


Article DOI: 10.1021/jm200349b
BindingDB Entry DOI: 10.7270/Q2F47PHP
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (Human))
BDBM50395539
PNG
(CHEMBL483165)
Show SMILES Cc1cc2c(ccnc2[nH]1)-c1ccc(cc1)S(=O)(=O)NC1CCS(=O)(=O)CC1
Show InChI InChI=1S/C19H21N3O4S2/c1-13-12-18-17(6-9-20-19(18)21-13)14-2-4-16(5-3-14)28(25,26)22-15-7-10-27(23,24)11-8-15/h2-6,9,12,15,22H,7-8,10-11H2,1H3,(H,20,21)
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n/an/a 13n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of human recombinant IKK1


Bioorg Med Chem Lett 19: 2504-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.034
BindingDB Entry DOI: 10.7270/Q2GF0VRN
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (Human))
BDBM50350908
PNG
(CHEMBL520308)
Show SMILES CN(CCO)S(=O)(=O)c1ccc(cc1)-c1ccnc2[nH]c(C)cc12
Show InChI InChI=1S/C17H19N3O3S/c1-12-11-16-15(7-8-18-17(16)19-12)13-3-5-14(6-4-13)24(22,23)20(2)9-10-21/h3-8,11,21H,9-10H2,1-2H3,(H,18,19)
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n/an/a 15n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of IKKbeta expressed in Escherichia coli or baculovirus-infected insect cells by TR-FRET assay


J Med Chem 54: 5131-43 (2011)


Article DOI: 10.1021/jm200349b
BindingDB Entry DOI: 10.7270/Q2F47PHP
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (Human))
BDBM50413883
PNG
(CHEMBL520473)
Show SMILES Cc1cc2c(ccnc2[nH]1)-c1ccc(NS(=O)(=O)CCN)cc1
Show InChI InChI=1S/C16H18N4O2S/c1-11-10-15-14(6-8-18-16(15)19-11)12-2-4-13(5-3-12)20-23(21,22)9-7-17/h2-6,8,10,20H,7,9,17H2,1H3,(H,18,19)
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n/an/a 16n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of human recombinant IKK2


Bioorg Med Chem Lett 19: 2504-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.034
BindingDB Entry DOI: 10.7270/Q2GF0VRN
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (Human))
BDBM50230828
PNG
(5-(4-fluorophenyl)-2-ureidothiophene-3-carboxamide...)
Show SMILES NC(=O)Nc1sc(cc1C(N)=O)-c1ccc(F)cc1
Show InChI InChI=1S/C12H10FN3O2S/c13-7-3-1-6(2-4-7)9-5-8(10(14)17)11(19-9)16-12(15)18/h1-5H,(H2,14,17)(H3,15,16,18)
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n/an/a 19.9n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of IKK-beta


Bioorg Med Chem Lett 21: 2255-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.107
BindingDB Entry DOI: 10.7270/Q2GF0VS3
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (Human))
BDBM50418166
PNG
(CHEMBL1761513)
Show SMILES CC(C)S(=O)(=O)N1CCC(CC1)c1c[nH]c2c(cc(cc12)-c1ccccc1)C(N)=O
Show InChI InChI=1S/C23H27N3O3S/c1-15(2)30(28,29)26-10-8-17(9-11-26)21-14-25-22-19(21)12-18(13-20(22)23(24)27)16-6-4-3-5-7-16/h3-7,12-15,17,25H,8-11H2,1-2H3,(H2,24,27)
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n/an/a 19.9n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of IKK-beta


Bioorg Med Chem Lett 21: 2255-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.107
BindingDB Entry DOI: 10.7270/Q2GF0VS3
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM31863
PNG
(2,4-Bisanilinopyrimidine, 29)
Show SMILES COc1ccccc1Nc1nc(Nc2ccc(O)cc2)ncc1F
Show InChI InChI=1S/C17H15FN4O2/c1-24-15-5-3-2-4-14(15)21-16-13(18)10-19-17(22-16)20-11-6-8-12(23)9-7-11/h2-10,23H,1H3,(H2,19,20,21,22)
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n/an/a 20n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of AurA expressed in Escherichia coli or baculovirus-infected insect cells by IMAP assay


J Med Chem 54: 5131-43 (2011)


Article DOI: 10.1021/jm200349b
BindingDB Entry DOI: 10.7270/Q2F47PHP
More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))
BDBM50413871
PNG
(CHEMBL473080)
Show SMILES NCCNS(=O)(=O)c1ccc(cc1)-c1ccnc2[nH]ccc12
Show InChI InChI=1S/C15H16N4O2S/c16-7-10-19-22(20,21)12-3-1-11(2-4-12)13-5-8-17-15-14(13)6-9-18-15/h1-6,8-9,19H,7,10,16H2,(H,17,18)
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n/an/a 20n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ROCK1


Bioorg Med Chem Lett 19: 2504-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.034
BindingDB Entry DOI: 10.7270/Q2GF0VRN
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (Human))
BDBM50395539
PNG
(CHEMBL483165)
Show SMILES Cc1cc2c(ccnc2[nH]1)-c1ccc(cc1)S(=O)(=O)NC1CCS(=O)(=O)CC1
Show InChI InChI=1S/C19H21N3O4S2/c1-13-12-18-17(6-9-20-19(18)21-13)14-2-4-16(5-3-14)28(25,26)22-15-7-10-27(23,24)11-8-15/h2-6,9,12,15,22H,7-8,10-11H2,1H3,(H,20,21)
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n/an/a 20n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of human recombinant IKK2


Bioorg Med Chem Lett 19: 2504-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.034
BindingDB Entry DOI: 10.7270/Q2GF0VRN
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (Human))
BDBM50395528
PNG
(CHEMBL483557)
Show SMILES Cc1cc2c(ccnc2[nH]1)-c1ccc(cc1)S(=O)(=O)NCCO
Show InChI InChI=1S/C16H17N3O3S/c1-11-10-15-14(6-7-17-16(15)19-11)12-2-4-13(5-3-12)23(21,22)18-8-9-20/h2-7,10,18,20H,8-9H2,1H3,(H,17,19)
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n/an/a 20n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of human recombinant IKK2


Bioorg Med Chem Lett 19: 2504-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.034
BindingDB Entry DOI: 10.7270/Q2GF0VRN
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (Human))
BDBM50413882
PNG
(CHEMBL482747)
Show SMILES Cc1cc2c(ccnc2[nH]1)-c1ccc(cc1)S(=O)(=O)NCCN
Show InChI InChI=1S/C16H18N4O2S/c1-11-10-15-14(6-8-18-16(15)20-11)12-2-4-13(5-3-12)23(21,22)19-9-7-17/h2-6,8,10,19H,7,9,17H2,1H3,(H,18,20)
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n/an/a 20n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of human recombinant IKK2


Bioorg Med Chem Lett 19: 2504-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.034
BindingDB Entry DOI: 10.7270/Q2GF0VRN
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (Human))
BDBM50413881
PNG
(CHEMBL519965)
Show SMILES NCCNS(=O)(=O)c1ccc(cc1)-c1ccnc2[nH]c(CC(N)=O)cc12
Show InChI InChI=1S/C17H19N5O3S/c18-6-8-21-26(24,25)13-3-1-11(2-4-13)14-5-7-20-17-15(14)9-12(22-17)10-16(19)23/h1-5,7,9,21H,6,8,10,18H2,(H2,19,23)(H,20,22)
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n/an/a 20n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of human recombinant IKK2


Bioorg Med Chem Lett 19: 2504-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.034
BindingDB Entry DOI: 10.7270/Q2GF0VRN
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50373018
PNG
(CHEMBL404507)
Show SMILES Nc1ncnc2oc(c(-c3ccc(NS(=O)(=O)c4cccs4)cc3)c12)-c1cccnc1
Show InChI InChI=1S/C21H15N5O3S2/c22-20-18-17(19(14-3-1-9-23-11-14)29-21(18)25-12-24-20)13-5-7-15(8-6-13)26-31(27,28)16-4-2-10-30-16/h1-12,26H,(H2,22,24,25)
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n/an/a 23n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human GSK3-beta by fluorescence anisotropy binding assay


Bioorg Med Chem Lett 18: 1967-71 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.113
BindingDB Entry DOI: 10.7270/Q2PR7WV1
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit epsilon


(Homo sapiens (Human))
BDBM27450
PNG
(5-[5-(3-hydroxypropoxy)-6-methoxy-1H-1,3-benzodiaz...)
Show SMILES COc1cc2n(cnc2cc1OCCCO)-c1cc(OCc2ccccc2C(F)(F)F)c(s1)C#N
Show InChI InChI=1S/C24H20F3N3O4S/c1-32-19-10-18-17(9-20(19)33-8-4-7-31)29-14-30(18)23-11-21(22(12-28)35-23)34-13-15-5-2-3-6-16(15)24(25,26)27/h2-3,5-6,9-11,14,31H,4,7-8,13H2,1H3
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n/an/a 25n/an/an/an/a7.422



GSK



Assay Description
IKK kinase activity was assessed using a time-resolved fluorescence resonance energy transfer (TR-FRET) assay. The reaction was initiated by the addi...


Bioorg Med Chem Lett 16: 6236-40 (2006)


Article DOI: 10.1016/j.bmcl.2006.09.018
BindingDB Entry DOI: 10.7270/Q2VQ311M
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (Human))
BDBM50418167
PNG
(CHEMBL1761514)
Show SMILES CCS(=O)(=O)N1CCC(CC1)c1c[nH]c2c(cc(cc12)-c1ccccc1)C(N)=O
Show InChI InChI=1S/C22H25N3O3S/c1-2-29(27,28)25-10-8-16(9-11-25)20-14-24-21-18(20)12-17(13-19(21)22(23)26)15-6-4-3-5-7-15/h3-7,12-14,16,24H,2,8-11H2,1H3,(H2,23,26)
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n/an/a 25.1n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of IKK-beta


Bioorg Med Chem Lett 21: 2255-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.107
BindingDB Entry DOI: 10.7270/Q2GF0VS3
More data for this
Ligand-Target Pair
c-Jun N-terminal kinase, JNK


(Homo sapiens (Human))
BDBM15997
PNG
(2-({2-[(3-fluorophenyl)amino]pyrimidin-4-yl}amino)...)
Show SMILES OC(=O)c1ccccc1Nc1ccnc(Nc2cccc(F)c2)n1
Show InChI InChI=1S/C17H13FN4O2/c18-11-4-3-5-12(10-11)20-17-19-9-8-15(22-17)21-14-7-2-1-6-13(14)16(23)24/h1-10H,(H,23,24)(H2,19,20,21,22)
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n/an/a 28n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of JNK1 expressed in Escherichia coli or baculovirus-infected insect cells by TR-FRET assay


J Med Chem 54: 5131-43 (2011)


Article DOI: 10.1021/jm200349b
BindingDB Entry DOI: 10.7270/Q2F47PHP
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50373013
PNG
(CHEMBL258081)
Show SMILES Nc1ncnc2oc(c(-c3ccc(NS(=O)(=O)c4ccccc4)cc3)c12)-c1cccnc1
Show InChI InChI=1S/C23H17N5O3S/c24-22-20-19(21(16-5-4-12-25-13-16)31-23(20)27-14-26-22)15-8-10-17(11-9-15)28-32(29,30)18-6-2-1-3-7-18/h1-14,28H,(H2,24,26,27)
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n/an/a 30n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human GSK3-beta by fluorescence anisotropy binding assay


Bioorg Med Chem Lett 18: 1967-71 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.113
BindingDB Entry DOI: 10.7270/Q2PR7WV1
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (Human))
BDBM50413875
PNG
(CHEMBL482539)
Show SMILES CNCCNS(=O)(=O)c1ccc(cc1)-c1ccnc2[nH]ccc12
Show InChI InChI=1S/C16H18N4O2S/c1-17-10-11-20-23(21,22)13-4-2-12(3-5-13)14-6-8-18-16-15(14)7-9-19-16/h2-9,17,20H,10-11H2,1H3,(H,18,19)
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n/an/a 32n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of human recombinant IKK2


Bioorg Med Chem Lett 19: 2504-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.034
BindingDB Entry DOI: 10.7270/Q2GF0VRN
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (Human))
BDBM50413877
PNG
(CHEMBL482540)
Show SMILES O=S(=O)(NC1CNC1)c1ccc(cc1)-c1ccnc2[nH]ccc12
Show InChI InChI=1S/C16H16N4O2S/c21-23(22,20-12-9-17-10-12)13-3-1-11(2-4-13)14-5-7-18-16-15(14)6-8-19-16/h1-8,12,17,20H,9-10H2,(H,18,19)
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n/an/a 32n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of human recombinant IKK1


Bioorg Med Chem Lett 19: 2504-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.034
BindingDB Entry DOI: 10.7270/Q2GF0VRN
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (Human))
BDBM50413884
PNG
(CHEMBL483166)
Show SMILES CN(C1CCS(=O)(=O)CC1)S(=O)(=O)c1ccc(cc1)-c1ccnc2[nH]c(C)cc12
Show InChI InChI=1S/C20H23N3O4S2/c1-14-13-19-18(7-10-21-20(19)22-14)15-3-5-17(6-4-15)29(26,27)23(2)16-8-11-28(24,25)12-9-16/h3-7,10,13,16H,8-9,11-12H2,1-2H3,(H,21,22)
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n/an/a 40n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of human recombinant IKK2


Bioorg Med Chem Lett 19: 2504-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.034
BindingDB Entry DOI: 10.7270/Q2GF0VRN
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (Human))
BDBM50413871
PNG
(CHEMBL473080)
Show SMILES NCCNS(=O)(=O)c1ccc(cc1)-c1ccnc2[nH]ccc12
Show InChI InChI=1S/C15H16N4O2S/c16-7-10-19-22(20,21)12-3-1-11(2-4-12)13-5-8-17-15-14(13)6-9-18-15/h1-6,8-9,19H,7,10,16H2,(H,17,18)
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n/an/a 40n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of human recombinant IKK2


Bioorg Med Chem Lett 19: 2504-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.034
BindingDB Entry DOI: 10.7270/Q2GF0VRN
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (Human))
BDBM50413877
PNG
(CHEMBL482540)
Show SMILES O=S(=O)(NC1CNC1)c1ccc(cc1)-c1ccnc2[nH]ccc12
Show InChI InChI=1S/C16H16N4O2S/c21-23(22,20-12-9-17-10-12)13-3-1-11(2-4-13)14-5-7-18-16-15(14)6-8-19-16/h1-8,12,17,20H,9-10H2,(H,18,19)
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n/an/a 40n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of human recombinant IKK2


Bioorg Med Chem Lett 19: 2504-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.034
BindingDB Entry DOI: 10.7270/Q2GF0VRN
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit epsilon


(Homo sapiens (Human))
BDBM27452
PNG
(5-(5,6-dimethoxy-1H-1,3-benzodiazol-1-yl)-3-[(2-me...)
Show SMILES COc1cc2ncn(-c3cc(OCc4ccccc4S(C)(=O)=O)c(s3)C#N)c2cc1OC
Show InChI InChI=1S/C22H19N3O5S2/c1-28-17-8-15-16(9-18(17)29-2)25(13-24-15)22-10-19(20(11-23)31-22)30-12-14-6-4-5-7-21(14)32(3,26)27/h4-10,13H,12H2,1-3H3
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n/an/a 40n/an/an/an/a7.422



GSK



Assay Description
IKK kinase activity was assessed using a time-resolved fluorescence resonance energy transfer (TR-FRET) assay. The reaction was initiated by the addi...


Bioorg Med Chem Lett 16: 6236-40 (2006)


Article DOI: 10.1016/j.bmcl.2006.09.018
BindingDB Entry DOI: 10.7270/Q2VQ311M
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (Human))
BDBM50350908
PNG
(CHEMBL520308)
Show SMILES CN(CCO)S(=O)(=O)c1ccc(cc1)-c1ccnc2[nH]c(C)cc12
Show InChI InChI=1S/C17H19N3O3S/c1-12-11-16-15(7-8-18-17(16)19-12)13-3-5-14(6-4-13)24(22,23)20(2)9-10-21/h3-8,11,21H,9-10H2,1-2H3,(H,18,19)
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n/an/a 40n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of human recombinant IKK2


Bioorg Med Chem Lett 19: 2504-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.034
BindingDB Entry DOI: 10.7270/Q2GF0VRN
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (Human))
BDBM50138400
PNG
(4-{4-[4-(Piperazine-1-sulfonyl)-phenyl]-pyrimidin-...)
Show SMILES O=S(=O)(N1CCNCC1)c1ccc(cc1)-c1ccnc(Nc2ccc(cc2)C#N)n1
Show InChI InChI=1S/C21H20N6O2S/c22-15-16-1-5-18(6-2-16)25-21-24-10-9-20(26-21)17-3-7-19(8-4-17)30(28,29)27-13-11-23-12-14-27/h1-10,23H,11-14H2,(H,24,25,26)
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n/an/a 44n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of IKKbeta expressed in Escherichia coli or baculovirus-infected insect cells by TR-FRET assay


J Med Chem 54: 5131-43 (2011)


Article DOI: 10.1021/jm200349b
BindingDB Entry DOI: 10.7270/Q2F47PHP
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (Human))
BDBM50413880
PNG
(CHEMBL482746)
Show SMILES O=S(=O)(NC1CCS(=O)(=O)CC1)c1ccc(cc1)-c1ccnc2[nH]ccc12
Show InChI InChI=1S/C18H19N3O4S2/c22-26(23)11-7-14(8-12-26)21-27(24,25)15-3-1-13(2-4-15)16-5-9-19-18-17(16)6-10-20-18/h1-6,9-10,14,21H,7-8,11-12H2,(H,19,20)
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n/an/a 50n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of human recombinant IKK1


Bioorg Med Chem Lett 19: 2504-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.034
BindingDB Entry DOI: 10.7270/Q2GF0VRN
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit epsilon


(Homo sapiens (Human))
BDBM27449
PNG
(5-{6-methoxy-5-[2-(morpholin-4-yl)ethoxy]-1H-1,3-b...)
Show SMILES COc1cc2n(cnc2cc1OCCN1CCOCC1)-c1cc(OCc2ccccc2C(F)(F)F)c(s1)C#N
Show InChI InChI=1S/C27H25F3N4O4S/c1-35-22-13-21-20(12-23(22)37-11-8-33-6-9-36-10-7-33)32-17-34(21)26-14-24(25(15-31)39-26)38-16-18-4-2-3-5-19(18)27(28,29)30/h2-5,12-14,17H,6-11,16H2,1H3
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n/an/a 50n/an/an/an/a7.422



GSK



Assay Description
IKK kinase activity was assessed using a time-resolved fluorescence resonance energy transfer (TR-FRET) assay. The reaction was initiated by the addi...


Bioorg Med Chem Lett 16: 6236-40 (2006)


Article DOI: 10.1016/j.bmcl.2006.09.018
BindingDB Entry DOI: 10.7270/Q2VQ311M
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (Human))
BDBM50413885
PNG
(CHEMBL485145)
Show SMILES Cc1cc2c(ccnc2[nH]1)-c1ccc(NS(C)(=O)=O)cc1
Show InChI InChI=1S/C15H15N3O2S/c1-10-9-14-13(7-8-16-15(14)17-10)11-3-5-12(6-4-11)18-21(2,19)20/h3-9,18H,1-2H3,(H,16,17)
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n/an/a 63n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of human recombinant IKK2


Bioorg Med Chem Lett 19: 2504-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.034
BindingDB Entry DOI: 10.7270/Q2GF0VRN
More data for this
Ligand-Target Pair
I-kappa-B Kinase 1 (IKK-alpha)


(Homo sapiens (Human))
BDBM27476
PNG
(2-amino-5-(pyridin-4-yl)-3-(4-sulfamoylphenyl)benz...)
Show SMILES NC(=O)c1cc(cc(-c2ccc(cc2)S(N)(=O)=O)c1N)-c1ccncc1
Show InChI InChI=1S/C18H16N4O3S/c19-17-15(12-1-3-14(4-2-12)26(21,24)25)9-13(10-16(17)18(20)23)11-5-7-22-8-6-11/h1-10H,19H2,(H2,20,23)(H2,21,24,25)
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n/an/a 79n/an/an/an/a7.422



GSK



Assay Description
IKK kinase activity was assessed using a time-resolved fluorescence resonance energy transfer (TR-FRET) assay. The reaction was initiated by the addi...


Bioorg Med Chem Lett 17: 3972-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.088
BindingDB Entry DOI: 10.7270/Q2QZ289W
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (Human))
BDBM50413880
PNG
(CHEMBL482746)
Show SMILES O=S(=O)(NC1CCS(=O)(=O)CC1)c1ccc(cc1)-c1ccnc2[nH]ccc12
Show InChI InChI=1S/C18H19N3O4S2/c22-26(23)11-7-14(8-12-26)21-27(24,25)15-3-1-13(2-4-15)16-5-9-19-18-17(16)6-10-20-18/h1-6,9-10,14,21H,7-8,11-12H2,(H,19,20)
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n/an/a 79n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of human recombinant IKK2


Bioorg Med Chem Lett 19: 2504-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.034
BindingDB Entry DOI: 10.7270/Q2GF0VRN
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (Human))
BDBM27467
PNG
(2-amino-5-(4-chlorophenyl)-3-(4-sulfamoylphenyl)be...)
Show SMILES NC(=O)c1cc(cc(c1N)-c1ccc(cc1)S(N)(=O)=O)-c1ccc(Cl)cc1
Show InChI InChI=1S/C19H16ClN3O3S/c20-14-5-1-11(2-6-14)13-9-16(18(21)17(10-13)19(22)24)12-3-7-15(8-4-12)27(23,25)26/h1-10H,21H2,(H2,22,24)(H2,23,25,26)
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n/an/a 100n/an/an/an/an/an/a



GSK



Assay Description
IKK kinase activity was assessed using a time-resolved fluorescence resonance energy transfer (TR-FRET) assay. The reaction was initiated by the addi...


Bioorg Med Chem Lett 17: 3972-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.088
BindingDB Entry DOI: 10.7270/Q2QZ289W
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (Human))
BDBM29407
PNG
(7-alkoxyisoquinoline, 17)
Show SMILES NS(=O)(=O)c1ccc(cc1)-c1cc2ccncc2cc1OC1CCNCC1
Show InChI InChI=1S/C20H21N3O3S/c21-27(24,25)18-3-1-14(2-4-18)19-11-15-5-8-23-13-16(15)12-20(19)26-17-6-9-22-10-7-17/h1-5,8,11-13,17,22H,6-7,9-10H2,(H2,21,24,25)
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n/an/a 100n/an/an/an/an/an/a



GSK



Assay Description
IKK kinase activity was assessed using a time-resolved fluorescence resonance energy transfer (TR-FRET) assay. The reaction was initiated by the addi...


J Med Chem 52: 3098-102 (2009)


Article DOI: 10.1021/jm9000117
BindingDB Entry DOI: 10.7270/Q27H1GX7
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (Human))
BDBM29411
PNG
(7-alkoxyisoquinoline, 21)
Show SMILES C1CC(CCN1)Oc1cc2cnccc2cc1-c1ccccc1
Show InChI InChI=1S/C20H20N2O/c1-2-4-15(5-3-1)19-12-16-6-9-22-14-17(16)13-20(19)23-18-7-10-21-11-8-18/h1-6,9,12-14,18,21H,7-8,10-11H2
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GSK



Assay Description
IKK kinase activity was assessed using a time-resolved fluorescence resonance energy transfer (TR-FRET) assay. The reaction was initiated by the addi...


J Med Chem 52: 3098-102 (2009)


Article DOI: 10.1021/jm9000117
BindingDB Entry DOI: 10.7270/Q27H1GX7
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (Human))
BDBM29410
PNG
(7-alkoxyisoquinoline, 20)
Show SMILES NCc1ccc(cc1)-c1cc2ccncc2cc1OC1CCNCC1
Show InChI InChI=1S/C21H23N3O/c22-13-15-1-3-16(4-2-15)20-11-17-5-8-24-14-18(17)12-21(20)25-19-6-9-23-10-7-19/h1-5,8,11-12,14,19,23H,6-7,9-10,13,22H2
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n/an/a 126n/an/an/an/an/an/a



GSK



Assay Description
IKK kinase activity was assessed using a time-resolved fluorescence resonance energy transfer (TR-FRET) assay. The reaction was initiated by the addi...


J Med Chem 52: 3098-102 (2009)


Article DOI: 10.1021/jm9000117
BindingDB Entry DOI: 10.7270/Q27H1GX7
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (Human))
BDBM50413882
PNG
(CHEMBL482747)
Show SMILES Cc1cc2c(ccnc2[nH]1)-c1ccc(cc1)S(=O)(=O)NCCN
Show InChI InChI=1S/C16H18N4O2S/c1-11-10-15-14(6-8-18-16(15)20-11)12-2-4-13(5-3-12)23(21,22)19-9-7-17/h2-6,8,10,19H,7,9,17H2,1H3,(H,18,20)
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n/an/a 126n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of human recombinant IKK1


Bioorg Med Chem Lett 19: 2504-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.034
BindingDB Entry DOI: 10.7270/Q2GF0VRN
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (Human))
BDBM50413883
PNG
(CHEMBL520473)
Show SMILES Cc1cc2c(ccnc2[nH]1)-c1ccc(NS(=O)(=O)CCN)cc1
Show InChI InChI=1S/C16H18N4O2S/c1-11-10-15-14(6-8-18-16(15)19-11)12-2-4-13(5-3-12)20-23(21,22)9-7-17/h2-6,8,10,20H,7,9,17H2,1H3,(H,18,19)
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n/an/a 126n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of human recombinant IKK1


Bioorg Med Chem Lett 19: 2504-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.034
BindingDB Entry DOI: 10.7270/Q2GF0VRN
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK1


(Homo sapiens (Human))
BDBM27444
PNG
(5-(5,6-dimethoxy-1H-1,3-benzodiazol-1-yl)-3-[(4-me...)
Show SMILES COc1cc2ncn(-c3cc(OCc4ccc(cc4)S(C)(=O)=O)c(s3)C(N)=O)c2cc1OC
Show InChI InChI=1S/C22H21N3O6S2/c1-29-17-8-15-16(9-18(17)30-2)25(12-24-15)20-10-19(21(32-20)22(23)26)31-11-13-4-6-14(7-5-13)33(3,27)28/h4-10,12H,11H2,1-3H3,(H2,23,26)
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n/an/a 126n/an/an/an/a7.222



GSK



Assay Description
The compound inhibitory activity was determined by incubation with purified PLK1 and biotinylated peptide substrate in the presence ATP/[gamma-33P]AT...


Bioorg Med Chem Lett 16: 6236-40 (2006)


Article DOI: 10.1016/j.bmcl.2006.09.018
BindingDB Entry DOI: 10.7270/Q2VQ311M
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK1


(Homo sapiens (Human))
BDBM27443
PNG
(5-(1H-1,3-benzodiazol-1-yl)-3-[(4-methylphenyl)met...)
Show SMILES Cc1ccc(COc2cc(sc2C(N)=O)-n2cnc3ccccc23)cc1
Show InChI InChI=1S/C20H17N3O2S/c1-13-6-8-14(9-7-13)11-25-17-10-18(26-19(17)20(21)24)23-12-22-15-4-2-3-5-16(15)23/h2-10,12H,11H2,1H3,(H2,21,24)
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n/an/a 126n/an/an/an/a7.222



GSK



Assay Description
The compound inhibitory activity was determined by incubation with purified PLK1 and biotinylated peptide substrate in the presence ATP/[gamma-33P]AT...


Bioorg Med Chem Lett 16: 6236-40 (2006)


Article DOI: 10.1016/j.bmcl.2006.09.018
BindingDB Entry DOI: 10.7270/Q2VQ311M
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (Human))
BDBM29421
PNG
(7-alkoxyisoquinoline, 31)
Show SMILES C(Oc1cc2cnccc2cc1-c1ccccc1)C1CCCNC1
Show InChI InChI=1S/C21H22N2O/c1-2-6-17(7-3-1)20-11-18-8-10-23-14-19(18)12-21(20)24-15-16-5-4-9-22-13-16/h1-3,6-8,10-12,14,16,22H,4-5,9,13,15H2
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n/an/a 158n/an/an/an/an/an/a



GSK



Assay Description
IKK kinase activity was assessed using a time-resolved fluorescence resonance energy transfer (TR-FRET) assay. The reaction was initiated by the addi...


J Med Chem 52: 3098-102 (2009)


Article DOI: 10.1021/jm9000117
BindingDB Entry DOI: 10.7270/Q27H1GX7
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (Human))
BDBM50413881
PNG
(CHEMBL519965)
Show SMILES NCCNS(=O)(=O)c1ccc(cc1)-c1ccnc2[nH]c(CC(N)=O)cc12
Show InChI InChI=1S/C17H19N5O3S/c18-6-8-21-26(24,25)13-3-1-11(2-4-13)14-5-7-20-17-15(14)9-12(22-17)10-16(19)23/h1-5,7,9,21H,6,8,10,18H2,(H2,19,23)(H,20,22)
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n/an/a 158n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of human recombinant IKK1


Bioorg Med Chem Lett 19: 2504-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.034
BindingDB Entry DOI: 10.7270/Q2GF0VRN
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (Human))
BDBM50413878
PNG
(CHEMBL453707)
Show SMILES CS(=O)(=O)Nc1ccc(cc1)-c1ccnc2[nH]ccc12
Show InChI InChI=1S/C14H13N3O2S/c1-20(18,19)17-11-4-2-10(3-5-11)12-6-8-15-14-13(12)7-9-16-14/h2-9,17H,1H3,(H,15,16)
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n/an/a 158n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of human recombinant IKK2


Bioorg Med Chem Lett 19: 2504-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.034
BindingDB Entry DOI: 10.7270/Q2GF0VRN
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (Human))
BDBM50413872
PNG
(CHEMBL519028)
Show SMILES NS(=O)(=O)c1ccc(cc1)-c1ccnc2[nH]ccc12
Show InChI InChI=1S/C13H11N3O2S/c14-19(17,18)10-3-1-9(2-4-10)11-5-7-15-13-12(11)6-8-16-13/h1-8H,(H,15,16)(H2,14,17,18)
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n/an/a 158n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of human recombinant IKK1


Bioorg Med Chem Lett 19: 2504-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.034
BindingDB Entry DOI: 10.7270/Q2GF0VRN
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (Human))
BDBM27489
PNG
(2-amino-3-{4-[(2-aminoethyl)sulfamoyl]phenyl}-5-ph...)
Show SMILES NCCNS(=O)(=O)c1ccc(cc1)-c1cc(cc(C(N)=O)c1N)-c1ccccc1
Show InChI InChI=1S/C21H22N4O3S/c22-10-11-25-29(27,28)17-8-6-15(7-9-17)18-12-16(14-4-2-1-3-5-14)13-19(20(18)23)21(24)26/h1-9,12-13,25H,10-11,22-23H2,(H2,24,26)
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n/an/a 158n/an/an/an/an/an/a



GSK



Assay Description
IKK kinase activity was assessed using a time-resolved fluorescence resonance energy transfer (TR-FRET) assay. The reaction was initiated by the addi...


Bioorg Med Chem Lett 17: 3972-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.088
BindingDB Entry DOI: 10.7270/Q2QZ289W
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (Human))
BDBM27477
PNG
(2-amino-5-(4-methanesulfonylphenyl)-3-(4-sulfamoyl...)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1cc(C(N)=O)c(N)c(c1)-c1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C20H19N3O5S2/c1-29(25,26)15-6-2-12(3-7-15)14-10-17(19(21)18(11-14)20(22)24)13-4-8-16(9-5-13)30(23,27)28/h2-11H,21H2,1H3,(H2,22,24)(H2,23,27,28)
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n/an/a 158n/an/an/an/an/an/a



GSK



Assay Description
IKK kinase activity was assessed using a time-resolved fluorescence resonance energy transfer (TR-FRET) assay. The reaction was initiated by the addi...


Bioorg Med Chem Lett 17: 3972-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.088
BindingDB Entry DOI: 10.7270/Q2QZ289W
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (Human))
BDBM29423
PNG
(7-alkoxyisoquinoline, 33)
Show SMILES NS(=O)(=O)c1ccc(cc1)-c1cc2ccncc2cc1OCC1CCCNC1
Show InChI InChI=1S/C21H23N3O3S/c22-28(25,26)19-5-3-16(4-6-19)20-10-17-7-9-24-13-18(17)11-21(20)27-14-15-2-1-8-23-12-15/h3-7,9-11,13,15,23H,1-2,8,12,14H2,(H2,22,25,26)
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n/an/a 158n/an/an/an/an/an/a



GSK



Assay Description
IKK kinase activity was assessed using a time-resolved fluorescence resonance energy transfer (TR-FRET) assay. The reaction was initiated by the addi...


J Med Chem 52: 3098-102 (2009)


Article DOI: 10.1021/jm9000117
BindingDB Entry DOI: 10.7270/Q27H1GX7
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (Human))
BDBM50418163
PNG
(CHEMBL1761510)
Show SMILES NC(=O)c1cc(cc2c(c[nH]c12)C1CCCNC1)-c1ccccc1
Show InChI InChI=1S/C20H21N3O/c21-20(24)17-10-15(13-5-2-1-3-6-13)9-16-18(12-23-19(16)17)14-7-4-8-22-11-14/h1-3,5-6,9-10,12,14,22-23H,4,7-8,11H2,(H2,21,24)
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n/an/a 158n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of IKK-beta


Bioorg Med Chem Lett 21: 2255-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.107
BindingDB Entry DOI: 10.7270/Q2GF0VS3
More data for this
Ligand-Target Pair
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