Found 314 hits with Last Name = 'devereaux' and Initial = 'e' Target/Host
(Institution) | Ligand | Target/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 | pH | Temp
°C |
|---|
Smoothened homolog
(Homo sapiens (Human)) | BDBM50388706
(CHEMBL2059863)Show SMILES Cc1ccc(cc1NC(=O)c1ccc(OCc2ccccn2)cc1)-c1ncc([nH]1)C(F)(F)F Show InChI InChI=1S/C24H19F3N4O2/c1-15-5-6-17(22-29-13-21(31-22)24(25,26)27)12-20(15)30-23(32)16-7-9-19(10-8-16)33-14-18-4-2-3-11-28-18/h2-13H,14H2,1H3,(H,29,31)(H,30,32) | PDB
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 2.40 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of Smo expressed in mouse NIH/3T3 cells after 20 hrs by Gli reporter gene assay |
Bioorg Med Chem Lett 22: 4907-11 (2012)
Article DOI: 10.1016/j.bmcl.2012.04.104
BindingDB Entry DOI: 10.7270/Q2W37XCG |
More data for this
Ligand-Target Pair | |
Smoothened homolog
(Homo sapiens (Human)) | BDBM50388707
(CHEMBL2059864)Show SMILES Cc1c[nH]c(n1)-c1ccc(C)c(NC(=O)c2ccc(OCc3ccccn3)cc2)c1 Show InChI InChI=1S/C24H22N4O2/c1-16-6-7-19(23-26-14-17(2)27-23)13-22(16)28-24(29)18-8-10-21(11-9-18)30-15-20-5-3-4-12-25-20/h3-14H,15H2,1-2H3,(H,26,27)(H,28,29) | PDB
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CHEMBL
MCE
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 2.60 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of Smo expressed in mouse NIH/3T3 cells after 20 hrs by Gli reporter gene assay |
Bioorg Med Chem Lett 22: 4907-11 (2012)
Article DOI: 10.1016/j.bmcl.2012.04.104
BindingDB Entry DOI: 10.7270/Q2W37XCG |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase TBK1
(Homo sapiens (Human)) | BDBM50379339
(CHEMBL2011940)Show SMILES Nc1cccc(c1)-c1nc2ncc(Br)c(NCCCNC(=O)C3CCC3)c2[nH]1 Show InChI InChI=1S/C20H23BrN6O/c21-15-11-25-19-17(26-18(27-19)13-6-2-7-14(22)10-13)16(15)23-8-3-9-24-20(28)12-4-1-5-12/h2,6-7,10-12H,1,3-5,8-9,22H2,(H,24,28)(H2,23,25,26,27) | PDB
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PC cid
PC sid
UniChem
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| Article
PubMed
| n/a | n/a | 3 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca R&D Boston
Curated by ChEMBL
| Assay Description
Inhibition of recombinant TBK1 using 5FAM-AhxKRRAL(ps)VASLPGL as substrate by microfluidic mobility shift assay |
Bioorg Med Chem Lett 22: 2063-9 (2012)
Article DOI: 10.1016/j.bmcl.2012.01.018
BindingDB Entry DOI: 10.7270/Q2WS8V74 |
More data for this
Ligand-Target Pair | |
Aurora kinase B
(Homo sapiens (Human)) | BDBM50379339
(CHEMBL2011940)Show SMILES Nc1cccc(c1)-c1nc2ncc(Br)c(NCCCNC(=O)C3CCC3)c2[nH]1 Show InChI InChI=1S/C20H23BrN6O/c21-15-11-25-19-17(26-18(27-19)13-6-2-7-14(22)10-13)16(15)23-8-3-9-24-20(28)12-4-1-5-12/h2,6-7,10-12H,1,3-5,8-9,22H2,(H,24,28)(H2,23,25,26,27) | PDB
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| n/a | n/a | 4 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca R&D Boston
Curated by ChEMBL
| Assay Description
Inhibition of Aurora B kinase |
Bioorg Med Chem Lett 22: 2063-9 (2012)
Article DOI: 10.1016/j.bmcl.2012.01.018
BindingDB Entry DOI: 10.7270/Q2WS8V74 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase TBK1
(Homo sapiens (Human)) | BDBM50379356
(CHEMBL2011932)Show SMILES COc1ccc(cc1)-c1nc2ncc(Br)c(NCCCNC(=O)C3(CN)CC3)c2[nH]1 Show InChI InChI=1S/C21H25BrN6O2/c1-30-14-5-3-13(4-6-14)18-27-17-16(15(22)11-26-19(17)28-18)24-9-2-10-25-20(29)21(12-23)7-8-21/h3-6,11H,2,7-10,12,23H2,1H3,(H,25,29)(H2,24,26,27,28) | PDB
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PC sid
UniChem
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| Article
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| n/a | n/a | 4 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca R&D Boston
Curated by ChEMBL
| Assay Description
Inhibition of recombinant TBK1 using 5FAM-AhxKRRAL(ps)VASLPGL as substrate by microfluidic mobility shift assay |
Bioorg Med Chem Lett 22: 2063-9 (2012)
Article DOI: 10.1016/j.bmcl.2012.01.018
BindingDB Entry DOI: 10.7270/Q2WS8V74 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase TBK1
(Homo sapiens (Human)) | BDBM50379357
(CHEMBL2011933)Show SMILES COc1ccc(cc1)-c1nc2ncc(Br)c(NCCCNC(=O)C3CCC3)c2[nH]1 Show InChI InChI=1S/C21H24BrN5O2/c1-29-15-8-6-13(7-9-15)19-26-18-17(16(22)12-25-20(18)27-19)23-10-3-11-24-21(28)14-4-2-5-14/h6-9,12,14H,2-5,10-11H2,1H3,(H,24,28)(H2,23,25,26,27) | PDB
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PC cid
PC sid
UniChem
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| Article
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| n/a | n/a | 4 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca R&D Boston
Curated by ChEMBL
| Assay Description
Inhibition of recombinant TBK1 using 5FAM-AhxKRRAL(ps)VASLPGL as substrate by microfluidic mobility shift assay |
Bioorg Med Chem Lett 22: 2063-9 (2012)
Article DOI: 10.1016/j.bmcl.2012.01.018
BindingDB Entry DOI: 10.7270/Q2WS8V74 |
More data for this
Ligand-Target Pair | |
Inhibitor of nuclear factor kappa-B kinase subunit epsilon
(Homo sapiens (Human)) | BDBM50379339
(CHEMBL2011940)Show SMILES Nc1cccc(c1)-c1nc2ncc(Br)c(NCCCNC(=O)C3CCC3)c2[nH]1 Show InChI InChI=1S/C20H23BrN6O/c21-15-11-25-19-17(26-18(27-19)13-6-2-7-14(22)10-13)16(15)23-8-3-9-24-20(28)12-4-1-5-12/h2,6-7,10-12H,1,3-5,8-9,22H2,(H,24,28)(H2,23,25,26,27) | Reactome pathway
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PC cid
PC sid
UniChem
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| Article
PubMed
| n/a | n/a | 4 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca R&D Boston
Curated by ChEMBL
| Assay Description
Inhibition of Ikkepsilon using 5FAM-AKELDQGSLCTpSFVGTLQ-NH2 as substrate by microfluidic mobility shift assay |
Bioorg Med Chem Lett 22: 2063-9 (2012)
Article DOI: 10.1016/j.bmcl.2012.01.018
BindingDB Entry DOI: 10.7270/Q2WS8V74 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase TBK1
(Homo sapiens (Human)) | BDBM50379364
(CHEMBL2011942)Show SMILES NC(=O)c1cnc2nc([nH]c2c1NCCCNC(=O)C1CCC1)-c1ccc(OCCN2CCCCC2)cc1 Show InChI InChI=1S/C28H37N7O3/c29-25(36)22-18-32-27-24(23(22)30-12-5-13-31-28(37)20-6-4-7-20)33-26(34-27)19-8-10-21(11-9-19)38-17-16-35-14-2-1-3-15-35/h8-11,18,20H,1-7,12-17H2,(H2,29,36)(H,31,37)(H2,30,32,33,34) | PDB
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PubMed
| n/a | n/a | 4 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca R&D Boston
Curated by ChEMBL
| Assay Description
Inhibition of recombinant TBK1 using 5FAM-AhxKRRAL(ps)VASLPGL as substrate by microfluidic mobility shift assay |
Bioorg Med Chem Lett 22: 2063-9 (2012)
Article DOI: 10.1016/j.bmcl.2012.01.018
BindingDB Entry DOI: 10.7270/Q2WS8V74 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase TBK1
(Homo sapiens (Human)) | BDBM50379357
(CHEMBL2011933)Show SMILES COc1ccc(cc1)-c1nc2ncc(Br)c(NCCCNC(=O)C3CCC3)c2[nH]1 Show InChI InChI=1S/C21H24BrN5O2/c1-29-15-8-6-13(7-9-15)19-26-18-17(16(22)12-25-20(18)27-19)23-10-3-11-24-21(28)14-4-2-5-14/h6-9,12,14H,2-5,10-11H2,1H3,(H,24,28)(H2,23,25,26,27) | PDB
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PC cid
PC sid
UniChem
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| Article
PubMed
| n/a | n/a | 4 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of recombinant full-length TBK1 (unknown origin) using CK1tide as substrate by microfluidic mobility shift assay |
Bioorg Med Chem Lett 24: 1138-43 (2014)
Article DOI: 10.1016/j.bmcl.2013.12.123
BindingDB Entry DOI: 10.7270/Q20V8F87 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase TBK1
(Homo sapiens (Human)) | BDBM50379363
(CHEMBL2011941)Show SMILES Brc1cnc2nc([nH]c2c1NCCCNC(=O)C1CCC1)-c1ccc(OCCN2CCCCC2)cc1 Show InChI InChI=1S/C27H35BrN6O2/c28-22-18-31-26-24(23(22)29-12-5-13-30-27(35)20-6-4-7-20)32-25(33-26)19-8-10-21(11-9-19)36-17-16-34-14-2-1-3-15-34/h8-11,18,20H,1-7,12-17H2,(H,30,35)(H2,29,31,32,33) | PDB
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| n/a | n/a | 4 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca R&D Boston
Curated by ChEMBL
| Assay Description
Inhibition of recombinant TBK1 using 5FAM-AhxKRRAL(ps)VASLPGL as substrate by microfluidic mobility shift assay |
Bioorg Med Chem Lett 22: 2063-9 (2012)
Article DOI: 10.1016/j.bmcl.2012.01.018
BindingDB Entry DOI: 10.7270/Q2WS8V74 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase TBK1
(Homo sapiens (Human)) | BDBM50379358
(CHEMBL2011934)Show SMILES COc1ccc(cc1)-c1nc2ncc(Br)c(NCCCN(C)C(=O)C3CCC3)c2[nH]1 Show InChI InChI=1S/C22H26BrN5O2/c1-28(22(29)15-5-3-6-15)12-4-11-24-18-17(23)13-25-21-19(18)26-20(27-21)14-7-9-16(30-2)10-8-14/h7-10,13,15H,3-6,11-12H2,1-2H3,(H2,24,25,26,27) | PDB
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| n/a | n/a | 5 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca R&D Boston
Curated by ChEMBL
| Assay Description
Inhibition of recombinant TBK1 using 5FAM-AhxKRRAL(ps)VASLPGL as substrate by microfluidic mobility shift assay |
Bioorg Med Chem Lett 22: 2063-9 (2012)
Article DOI: 10.1016/j.bmcl.2012.01.018
BindingDB Entry DOI: 10.7270/Q2WS8V74 |
More data for this
Ligand-Target Pair | |
Inhibitor of nuclear factor kappa-B kinase subunit epsilon
(Homo sapiens (Human)) | BDBM50379356
(CHEMBL2011932)Show SMILES COc1ccc(cc1)-c1nc2ncc(Br)c(NCCCNC(=O)C3(CN)CC3)c2[nH]1 Show InChI InChI=1S/C21H25BrN6O2/c1-30-14-5-3-13(4-6-14)18-27-17-16(15(22)11-26-19(17)28-18)24-9-2-10-25-20(29)21(12-23)7-8-21/h3-6,11H,2,7-10,12,23H2,1H3,(H,25,29)(H2,24,26,27,28) | Reactome pathway
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PC sid
UniChem
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| Article
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| n/a | n/a | 5 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca R&D Boston
Curated by ChEMBL
| Assay Description
Inhibition of Ikkepsilon using 5FAM-AKELDQGSLCTpSFVGTLQ-NH2 as substrate by microfluidic mobility shift assay |
Bioorg Med Chem Lett 22: 2063-9 (2012)
Article DOI: 10.1016/j.bmcl.2012.01.018
BindingDB Entry DOI: 10.7270/Q2WS8V74 |
More data for this
Ligand-Target Pair | |
Smoothened homolog
(Homo sapiens (Human)) | BDBM50388705
(CHEMBL2059859)Show SMILES Cc1ccc(cc1NC(=O)c1ccc(OCc2ccccn2)cc1)-c1nc2ccccc2[nH]1 Show InChI InChI=1S/C27H22N4O2/c1-18-9-10-20(26-29-23-7-2-3-8-24(23)30-26)16-25(18)31-27(32)19-11-13-22(14-12-19)33-17-21-6-4-5-15-28-21/h2-16H,17H2,1H3,(H,29,30)(H,31,32) | PDB
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PC sid
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| n/a | n/a | 5 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of Smo expressed in mouse NIH/3T3 cells after 20 hrs by Gli reporter gene assay |
Bioorg Med Chem Lett 22: 4907-11 (2012)
Article DOI: 10.1016/j.bmcl.2012.04.104
BindingDB Entry DOI: 10.7270/Q2W37XCG |
More data for this
Ligand-Target Pair | |
Smoothened homolog
(Homo sapiens (Human)) | BDBM50388708
(CHEMBL2059866)Show SMILES Cc1ccc(cc1NC(=O)c1ccc(OCc2ccccn2)cc1)-c1cn(C)cn1 Show InChI InChI=1S/C24H22N4O2/c1-17-6-7-19(23-14-28(2)16-26-23)13-22(17)27-24(29)18-8-10-21(11-9-18)30-15-20-5-3-4-12-25-20/h3-14,16H,15H2,1-2H3,(H,27,29) | PDB
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CHEMBL
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PC cid
PC sid
UniChem
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| Article
PubMed
| n/a | n/a | 5 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of Smo expressed in mouse NIH/3T3 cells after 20 hrs by Gli reporter gene assay |
Bioorg Med Chem Lett 22: 4907-11 (2012)
Article DOI: 10.1016/j.bmcl.2012.04.104
BindingDB Entry DOI: 10.7270/Q2W37XCG |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase TBK1
(Homo sapiens (Human)) | BDBM50379357
(CHEMBL2011933)Show SMILES COc1ccc(cc1)-c1nc2ncc(Br)c(NCCCNC(=O)C3CCC3)c2[nH]1 Show InChI InChI=1S/C21H24BrN5O2/c1-29-15-8-6-13(7-9-15)19-26-18-17(16(22)12-25-20(18)27-19)23-10-3-11-24-21(28)14-4-2-5-14/h6-9,12,14H,2-5,10-11H2,1H3,(H,24,28)(H2,23,25,26,27) | PDB
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UniChem
Similars
| Article
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| n/a | n/a | 6 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of TBK1 in HEK293 cells after 4.5 hrs by ISRE-luciferase reporter gene assay in presence of poly I:C |
Bioorg Med Chem Lett 24: 1138-43 (2014)
Article DOI: 10.1016/j.bmcl.2013.12.123
BindingDB Entry DOI: 10.7270/Q20V8F87 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase TBK1
(Homo sapiens (Human)) | BDBM50379354
(CHEMBL2011930)Show SMILES COc1ccc(cc1)-c1nc2ncc(Br)c(NCCCNC(=O)C(C)(C)C)c2[nH]1 Show InChI InChI=1S/C21H26BrN5O2/c1-21(2,3)20(28)24-11-5-10-23-16-15(22)12-25-19-17(16)26-18(27-19)13-6-8-14(29-4)9-7-13/h6-9,12H,5,10-11H2,1-4H3,(H,24,28)(H2,23,25,26,27) | PDB
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UniChem
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| n/a | n/a | 7 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca R&D Boston
Curated by ChEMBL
| Assay Description
Inhibition of recombinant TBK1 using 5FAM-AhxKRRAL(ps)VASLPGL as substrate by microfluidic mobility shift assay |
Bioorg Med Chem Lett 22: 2063-9 (2012)
Article DOI: 10.1016/j.bmcl.2012.01.018
BindingDB Entry DOI: 10.7270/Q2WS8V74 |
More data for this
Ligand-Target Pair | |
Aurora kinase B
(Homo sapiens (Human)) | BDBM50379358
(CHEMBL2011934)Show SMILES COc1ccc(cc1)-c1nc2ncc(Br)c(NCCCN(C)C(=O)C3CCC3)c2[nH]1 Show InChI InChI=1S/C22H26BrN5O2/c1-28(22(29)15-5-3-6-15)12-4-11-24-18-17(23)13-25-21-19(18)26-20(27-21)14-7-9-16(30-2)10-8-14/h7-10,13,15H,3-6,11-12H2,1-2H3,(H2,24,25,26,27) | PDB
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| n/a | n/a | 7 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca R&D Boston
Curated by ChEMBL
| Assay Description
Inhibition of Aurora B kinase |
Bioorg Med Chem Lett 22: 2063-9 (2012)
Article DOI: 10.1016/j.bmcl.2012.01.018
BindingDB Entry DOI: 10.7270/Q2WS8V74 |
More data for this
Ligand-Target Pair | |
Smoothened homolog
(Homo sapiens (Human)) | BDBM50388709
(CHEMBL2059867)Show SMILES Cc1nc(c[nH]1)-c1ccc(C)c(NC(=O)c2ccc(OCc3ccccn3)cc2)c1 Show InChI InChI=1S/C24H22N4O2/c1-16-6-7-19(23-14-26-17(2)27-23)13-22(16)28-24(29)18-8-10-21(11-9-18)30-15-20-5-3-4-12-25-20/h3-14H,15H2,1-2H3,(H,26,27)(H,28,29) | PDB
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PC cid
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UniChem
Similars
| Article
PubMed
| n/a | n/a | 7 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of Smo expressed in mouse NIH/3T3 cells after 20 hrs by Gli reporter gene assay |
Bioorg Med Chem Lett 22: 4907-11 (2012)
Article DOI: 10.1016/j.bmcl.2012.04.104
BindingDB Entry DOI: 10.7270/Q2W37XCG |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase TBK1
(Homo sapiens (Human)) | BDBM50448992
(CHEMBL3125721)Show SMILES COc1ccc(cc1)-c1nc2ncc(-c3nc(cs3)C(N)=O)c(NCCCNC(=O)C3CCCC3)c2[nH]1 Show InChI InChI=1S/C26H29N7O3S/c1-36-17-9-7-15(8-10-17)23-32-21-20(28-11-4-12-29-25(35)16-5-2-3-6-16)18(13-30-24(21)33-23)26-31-19(14-37-26)22(27)34/h7-10,13-14,16H,2-6,11-12H2,1H3,(H2,27,34)(H,29,35)(H2,28,30,32,33) | PDB
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AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of TBK1 in HEK293 cells after 4.5 hrs by ISRE-luciferase reporter gene assay in presence of poly I:C |
Bioorg Med Chem Lett 24: 1138-43 (2014)
Article DOI: 10.1016/j.bmcl.2013.12.123
BindingDB Entry DOI: 10.7270/Q20V8F87 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase TBK1
(Homo sapiens (Human)) | BDBM50379359
(CHEMBL2011935)Show SMILES COc1ccc(cc1)-c1nc2ncc(Br)c(NCCCNC(=O)C3CC(O)C3)c2[nH]1 |(36.6,-30.43,;35.82,-29.1,;34.28,-29.11,;33.52,-30.45,;31.98,-30.46,;31.2,-29.13,;31.96,-27.8,;33.49,-27.78,;29.66,-29.14,;28.76,-30.39,;27.29,-29.92,;25.95,-30.7,;24.62,-29.93,;24.62,-28.39,;23.29,-27.62,;25.95,-27.62,;25.95,-26.08,;27.28,-25.3,;27.27,-23.76,;28.61,-23,;28.61,-21.46,;29.95,-20.69,;31.28,-21.46,;29.95,-19.15,;31.04,-18.07,;29.95,-16.98,;29.96,-15.44,;28.86,-18.06,;27.29,-28.38,;28.75,-27.9,)| Show InChI InChI=1S/C21H24BrN5O3/c1-30-15-5-3-12(4-6-15)19-26-18-17(16(22)11-25-20(18)27-19)23-7-2-8-24-21(29)13-9-14(28)10-13/h3-6,11,13-14,28H,2,7-10H2,1H3,(H,24,29)(H2,23,25,26,27) | PDB
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AstraZeneca R&D Boston
Curated by ChEMBL
| Assay Description
Inhibition of recombinant TBK1 using 5FAM-AhxKRRAL(ps)VASLPGL as substrate by microfluidic mobility shift assay |
Bioorg Med Chem Lett 22: 2063-9 (2012)
Article DOI: 10.1016/j.bmcl.2012.01.018
BindingDB Entry DOI: 10.7270/Q2WS8V74 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase TBK1
(Homo sapiens (Human)) | BDBM50379337
(CHEMBL2011936)Show SMILES COc1ccc(cc1)-c1nc2ncc(Br)c(NCCCNC(=O)C3CCCC3)c2[nH]1 Show InChI InChI=1S/C22H26BrN5O2/c1-30-16-9-7-14(8-10-16)20-27-19-18(17(23)13-26-21(19)28-20)24-11-4-12-25-22(29)15-5-2-3-6-15/h7-10,13,15H,2-6,11-12H2,1H3,(H,25,29)(H2,24,26,27,28) | PDB
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AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of TBK1 in HEK293 cells after 4.5 hrs by ISRE-luciferase reporter gene assay in presence of poly I:C |
Bioorg Med Chem Lett 24: 1138-43 (2014)
Article DOI: 10.1016/j.bmcl.2013.12.123
BindingDB Entry DOI: 10.7270/Q20V8F87 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase TBK1
(Homo sapiens (Human)) | BDBM50379365
(CHEMBL2011943)Show SMILES COc1ccc(cc1)-c1nc2ncc(C(N)=O)c(NCCCNC(=O)C3CCCC3)c2[nH]1 Show InChI InChI=1S/C23H28N6O3/c1-32-16-9-7-14(8-10-16)21-28-19-18(17(20(24)30)13-27-22(19)29-21)25-11-4-12-26-23(31)15-5-2-3-6-15/h7-10,13,15H,2-6,11-12H2,1H3,(H2,24,30)(H,26,31)(H2,25,27,28,29) | PDB
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| n/a | n/a | 9 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca R&D Boston
Curated by ChEMBL
| Assay Description
Inhibition of recombinant TBK1 using 5FAM-AhxKRRAL(ps)VASLPGL as substrate by microfluidic mobility shift assay |
Bioorg Med Chem Lett 22: 2063-9 (2012)
Article DOI: 10.1016/j.bmcl.2012.01.018
BindingDB Entry DOI: 10.7270/Q2WS8V74 |
More data for this
Ligand-Target Pair | |
Inhibitor of nuclear factor kappa-B kinase subunit epsilon
(Homo sapiens (Human)) | BDBM50379364
(CHEMBL2011942)Show SMILES NC(=O)c1cnc2nc([nH]c2c1NCCCNC(=O)C1CCC1)-c1ccc(OCCN2CCCCC2)cc1 Show InChI InChI=1S/C28H37N7O3/c29-25(36)22-18-32-27-24(23(22)30-12-5-13-31-28(37)20-6-4-7-20)33-26(34-27)19-8-10-21(11-9-19)38-17-16-35-14-2-1-3-15-35/h8-11,18,20H,1-7,12-17H2,(H2,29,36)(H,31,37)(H2,30,32,33,34) | Reactome pathway
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AstraZeneca R&D Boston
Curated by ChEMBL
| Assay Description
Inhibition of Ikkepsilon using 5FAM-AKELDQGSLCTpSFVGTLQ-NH2 as substrate by microfluidic mobility shift assay |
Bioorg Med Chem Lett 22: 2063-9 (2012)
Article DOI: 10.1016/j.bmcl.2012.01.018
BindingDB Entry DOI: 10.7270/Q2WS8V74 |
More data for this
Ligand-Target Pair | |
Smoothened homolog
(Homo sapiens (Human)) | BDBM50388710
(CHEMBL2059868)Show SMILES Cc1[nH]cnc1-c1ccc(C)c(NC(=O)c2ccc(OCc3ccccn3)cc2)c1 Show InChI InChI=1S/C24H22N4O2/c1-16-6-7-19(23-17(2)26-15-27-23)13-22(16)28-24(29)18-8-10-21(11-9-18)30-14-20-5-3-4-12-25-20/h3-13,15H,14H2,1-2H3,(H,26,27)(H,28,29) | PDB
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AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of Smo expressed in mouse NIH/3T3 cells after 20 hrs by Gli reporter gene assay |
Bioorg Med Chem Lett 22: 4907-11 (2012)
Article DOI: 10.1016/j.bmcl.2012.04.104
BindingDB Entry DOI: 10.7270/Q2W37XCG |
More data for this
Ligand-Target Pair | |
Smoothened homolog
(Homo sapiens (Human)) | BDBM50388704
(CHEMBL2059871)Show SMILES Cc1ccc(cc1NC(=O)c1ccc(OCc2ccccn2)cc1)-c1cc([nH]n1)C(F)(F)F Show InChI InChI=1S/C24H19F3N4O2/c1-15-5-6-17(21-13-22(31-30-21)24(25,26)27)12-20(15)29-23(32)16-7-9-19(10-8-16)33-14-18-4-2-3-11-28-18/h2-13H,14H2,1H3,(H,29,32)(H,30,31) | PDB
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AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of Smo expressed in mouse NIH/3T3 cells after 20 hrs by Gli reporter gene assay |
Bioorg Med Chem Lett 22: 4907-11 (2012)
Article DOI: 10.1016/j.bmcl.2012.04.104
BindingDB Entry DOI: 10.7270/Q2W37XCG |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase TBK1
(Homo sapiens (Human)) | BDBM50448992
(CHEMBL3125721)Show SMILES COc1ccc(cc1)-c1nc2ncc(-c3nc(cs3)C(N)=O)c(NCCCNC(=O)C3CCCC3)c2[nH]1 Show InChI InChI=1S/C26H29N7O3S/c1-36-17-9-7-15(8-10-17)23-32-21-20(28-11-4-12-29-25(35)16-5-2-3-6-16)18(13-30-24(21)33-23)26-31-19(14-37-26)22(27)34/h7-10,13-14,16H,2-6,11-12H2,1H3,(H2,27,34)(H,29,35)(H2,28,30,32,33) | PDB
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| n/a | n/a | 9 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of recombinant full-length TBK1 (unknown origin) using CK1tide as substrate by microfluidic mobility shift assay |
Bioorg Med Chem Lett 24: 1138-43 (2014)
Article DOI: 10.1016/j.bmcl.2013.12.123
BindingDB Entry DOI: 10.7270/Q20V8F87 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase TBK1
(Homo sapiens (Human)) | BDBM50379353
(CHEMBL2011929)Show SMILES COc1ccc(cc1)-c1nc2ncc(Br)c(NCCCNC(=O)C(C)C)c2[nH]1 Show InChI InChI=1S/C20H24BrN5O2/c1-12(2)20(27)23-10-4-9-22-16-15(21)11-24-19-17(16)25-18(26-19)13-5-7-14(28-3)8-6-13/h5-8,11-12H,4,9-10H2,1-3H3,(H,23,27)(H2,22,24,25,26) | PDB
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| n/a | n/a | 10 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca R&D Boston
Curated by ChEMBL
| Assay Description
Inhibition of recombinant TBK1 using 5FAM-AhxKRRAL(ps)VASLPGL as substrate by microfluidic mobility shift assay |
Bioorg Med Chem Lett 22: 2063-9 (2012)
Article DOI: 10.1016/j.bmcl.2012.01.018
BindingDB Entry DOI: 10.7270/Q2WS8V74 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase TBK1
(Homo sapiens (Human)) | BDBM50379337
(CHEMBL2011936)Show SMILES COc1ccc(cc1)-c1nc2ncc(Br)c(NCCCNC(=O)C3CCCC3)c2[nH]1 Show InChI InChI=1S/C22H26BrN5O2/c1-30-16-9-7-14(8-10-16)20-27-19-18(17(23)13-26-21(19)28-20)24-11-4-12-25-22(29)15-5-2-3-6-15/h7-10,13,15H,2-6,11-12H2,1H3,(H,25,29)(H2,24,26,27,28) | PDB
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| n/a | n/a | 10 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca R&D Boston
Curated by ChEMBL
| Assay Description
Inhibition of recombinant TBK1 using 5FAM-AhxKRRAL(ps)VASLPGL as substrate by microfluidic mobility shift assay |
Bioorg Med Chem Lett 22: 2063-9 (2012)
Article DOI: 10.1016/j.bmcl.2012.01.018
BindingDB Entry DOI: 10.7270/Q2WS8V74 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase TBK1
(Homo sapiens (Human)) | BDBM50379337
(CHEMBL2011936)Show SMILES COc1ccc(cc1)-c1nc2ncc(Br)c(NCCCNC(=O)C3CCCC3)c2[nH]1 Show InChI InChI=1S/C22H26BrN5O2/c1-30-16-9-7-14(8-10-16)20-27-19-18(17(23)13-26-21(19)28-20)24-11-4-12-25-22(29)15-5-2-3-6-15/h7-10,13,15H,2-6,11-12H2,1H3,(H,25,29)(H2,24,26,27,28) | PDB
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| n/a | n/a | 10 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of recombinant full-length TBK1 (unknown origin) using CK1tide as substrate by microfluidic mobility shift assay |
Bioorg Med Chem Lett 24: 1138-43 (2014)
Article DOI: 10.1016/j.bmcl.2013.12.123
BindingDB Entry DOI: 10.7270/Q20V8F87 |
More data for this
Ligand-Target Pair | |
Smoothened homolog
(Homo sapiens (Human)) | BDBM50388712
(CHEMBL2059870)Show SMILES Cc1nn(C)c(C)c1-c1ccc(C)c(NC(=O)c2ccc(OCc3ccccn3)cc2)c1 Show InChI InChI=1S/C26H26N4O2/c1-17-8-9-21(25-18(2)29-30(4)19(25)3)15-24(17)28-26(31)20-10-12-23(13-11-20)32-16-22-7-5-6-14-27-22/h5-15H,16H2,1-4H3,(H,28,31) | PDB
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| n/a | n/a | 12 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of Smo expressed in mouse NIH/3T3 cells after 20 hrs by Gli reporter gene assay |
Bioorg Med Chem Lett 22: 4907-11 (2012)
Article DOI: 10.1016/j.bmcl.2012.04.104
BindingDB Entry DOI: 10.7270/Q2W37XCG |
More data for this
Ligand-Target Pair | |
Aurora kinase B
(Homo sapiens (Human)) | BDBM50379363
(CHEMBL2011941)Show SMILES Brc1cnc2nc([nH]c2c1NCCCNC(=O)C1CCC1)-c1ccc(OCCN2CCCCC2)cc1 Show InChI InChI=1S/C27H35BrN6O2/c28-22-18-31-26-24(23(22)29-12-5-13-30-27(35)20-6-4-7-20)32-25(33-26)19-8-10-21(11-9-19)36-17-16-34-14-2-1-3-15-34/h8-11,18,20H,1-7,12-17H2,(H,30,35)(H2,29,31,32,33) | PDB
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| n/a | n/a | 13 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca R&D Boston
Curated by ChEMBL
| Assay Description
Inhibition of Aurora B kinase |
Bioorg Med Chem Lett 22: 2063-9 (2012)
Article DOI: 10.1016/j.bmcl.2012.01.018
BindingDB Entry DOI: 10.7270/Q2WS8V74 |
More data for this
Ligand-Target Pair | |
Aurora kinase B
(Homo sapiens (Human)) | BDBM50379359
(CHEMBL2011935)Show SMILES COc1ccc(cc1)-c1nc2ncc(Br)c(NCCCNC(=O)C3CC(O)C3)c2[nH]1 |(36.6,-30.43,;35.82,-29.1,;34.28,-29.11,;33.52,-30.45,;31.98,-30.46,;31.2,-29.13,;31.96,-27.8,;33.49,-27.78,;29.66,-29.14,;28.76,-30.39,;27.29,-29.92,;25.95,-30.7,;24.62,-29.93,;24.62,-28.39,;23.29,-27.62,;25.95,-27.62,;25.95,-26.08,;27.28,-25.3,;27.27,-23.76,;28.61,-23,;28.61,-21.46,;29.95,-20.69,;31.28,-21.46,;29.95,-19.15,;31.04,-18.07,;29.95,-16.98,;29.96,-15.44,;28.86,-18.06,;27.29,-28.38,;28.75,-27.9,)| Show InChI InChI=1S/C21H24BrN5O3/c1-30-15-5-3-12(4-6-15)19-26-18-17(16(22)11-25-20(18)27-19)23-7-2-8-24-21(29)13-9-14(28)10-13/h3-6,11,13-14,28H,2,7-10H2,1H3,(H,24,29)(H2,23,25,26,27) | PDB
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| n/a | n/a | 16 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca R&D Boston
Curated by ChEMBL
| Assay Description
Inhibition of Aurora B kinase |
Bioorg Med Chem Lett 22: 2063-9 (2012)
Article DOI: 10.1016/j.bmcl.2012.01.018
BindingDB Entry DOI: 10.7270/Q2WS8V74 |
More data for this
Ligand-Target Pair | |
Mitogen-activated protein kinase 14
(Homo sapiens (Human)) | BDBM50153846
(4-methyl-1-[3-(1,4-oxazinan-4-yl)phenylcarboxamido...)Show SMILES Cc1ccc(NC(=O)c2cccc(c2)N2CCOCC2)cc1NC(=O)c1ccc(OCc2cscn2)cc1 Show InChI InChI=1S/C29H28N4O4S/c1-20-5-8-23(31-29(35)22-3-2-4-25(15-22)33-11-13-36-14-12-33)16-27(20)32-28(34)21-6-9-26(10-7-21)37-17-24-18-38-19-30-24/h2-10,15-16,18-19H,11-14,17H2,1H3,(H,31,35)(H,32,34) | PDB
MMDB
NCI pathway
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| n/a | n/a | 17 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of p38alpha |
Bioorg Med Chem Lett 22: 4907-11 (2012)
Article DOI: 10.1016/j.bmcl.2012.04.104
BindingDB Entry DOI: 10.7270/Q2W37XCG |
More data for this
Ligand-Target Pair | |
Inhibitor of nuclear factor kappa-B kinase subunit epsilon
(Homo sapiens (Human)) | BDBM50379363
(CHEMBL2011941)Show SMILES Brc1cnc2nc([nH]c2c1NCCCNC(=O)C1CCC1)-c1ccc(OCCN2CCCCC2)cc1 Show InChI InChI=1S/C27H35BrN6O2/c28-22-18-31-26-24(23(22)29-12-5-13-30-27(35)20-6-4-7-20)32-25(33-26)19-8-10-21(11-9-19)36-17-16-34-14-2-1-3-15-34/h8-11,18,20H,1-7,12-17H2,(H,30,35)(H2,29,31,32,33) | Reactome pathway
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| n/a | n/a | 17 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca R&D Boston
Curated by ChEMBL
| Assay Description
Inhibition of Ikkepsilon using 5FAM-AKELDQGSLCTpSFVGTLQ-NH2 as substrate by microfluidic mobility shift assay |
Bioorg Med Chem Lett 22: 2063-9 (2012)
Article DOI: 10.1016/j.bmcl.2012.01.018
BindingDB Entry DOI: 10.7270/Q2WS8V74 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase TBK1
(Homo sapiens (Human)) | BDBM50379355
(CHEMBL2011931)Show SMILES COc1ccc(cc1)-c1nc2ncc(Br)c(NCCCNC(=O)C3CC3)c2[nH]1 Show InChI InChI=1S/C20H22BrN5O2/c1-28-14-7-5-12(6-8-14)18-25-17-16(15(21)11-24-19(17)26-18)22-9-2-10-23-20(27)13-3-4-13/h5-8,11,13H,2-4,9-10H2,1H3,(H,23,27)(H2,22,24,25,26) | PDB
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| n/a | n/a | 18 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca R&D Boston
Curated by ChEMBL
| Assay Description
Inhibition of recombinant TBK1 using 5FAM-AhxKRRAL(ps)VASLPGL as substrate by microfluidic mobility shift assay |
Bioorg Med Chem Lett 22: 2063-9 (2012)
Article DOI: 10.1016/j.bmcl.2012.01.018
BindingDB Entry DOI: 10.7270/Q2WS8V74 |
More data for this
Ligand-Target Pair | |
Inhibitor of nuclear factor kappa-B kinase subunit epsilon
(Homo sapiens (Human)) | BDBM50379358
(CHEMBL2011934)Show SMILES COc1ccc(cc1)-c1nc2ncc(Br)c(NCCCN(C)C(=O)C3CCC3)c2[nH]1 Show InChI InChI=1S/C22H26BrN5O2/c1-28(22(29)15-5-3-6-15)12-4-11-24-18-17(23)13-25-21-19(18)26-20(27-21)14-7-9-16(30-2)10-8-14/h7-10,13,15H,3-6,11-12H2,1-2H3,(H2,24,25,26,27) | Reactome pathway
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| n/a | n/a | 20 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca R&D Boston
Curated by ChEMBL
| Assay Description
Inhibition of Ikkepsilon using 5FAM-AKELDQGSLCTpSFVGTLQ-NH2 as substrate by microfluidic mobility shift assay |
Bioorg Med Chem Lett 22: 2063-9 (2012)
Article DOI: 10.1016/j.bmcl.2012.01.018
BindingDB Entry DOI: 10.7270/Q2WS8V74 |
More data for this
Ligand-Target Pair | |
Inhibitor of nuclear factor kappa-B kinase subunit epsilon
(Homo sapiens (Human)) | BDBM50379357
(CHEMBL2011933)Show SMILES COc1ccc(cc1)-c1nc2ncc(Br)c(NCCCNC(=O)C3CCC3)c2[nH]1 Show InChI InChI=1S/C21H24BrN5O2/c1-29-15-8-6-13(7-9-15)19-26-18-17(16(22)12-25-20(18)27-19)23-10-3-11-24-21(28)14-4-2-5-14/h6-9,12,14H,2-5,10-11H2,1H3,(H,24,28)(H2,23,25,26,27) | Reactome pathway
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| n/a | n/a | 21 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca R&D Boston
Curated by ChEMBL
| Assay Description
Inhibition of Ikkepsilon using 5FAM-AKELDQGSLCTpSFVGTLQ-NH2 as substrate by microfluidic mobility shift assay |
Bioorg Med Chem Lett 22: 2063-9 (2012)
Article DOI: 10.1016/j.bmcl.2012.01.018
BindingDB Entry DOI: 10.7270/Q2WS8V74 |
More data for this
Ligand-Target Pair | |
Smoothened homolog
(Homo sapiens (Human)) | BDBM50388711
(CHEMBL2059869)Show SMILES Cc1nc(cn1C)-c1ccc(C)c(NC(=O)c2ccc(OCc3ccccn3)cc2)c1 Show InChI InChI=1S/C25H24N4O2/c1-17-7-8-20(24-15-29(3)18(2)27-24)14-23(17)28-25(30)19-9-11-22(12-10-19)31-16-21-6-4-5-13-26-21/h4-15H,16H2,1-3H3,(H,28,30) | PDB
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| n/a | n/a | 21 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of Smo expressed in mouse NIH/3T3 cells after 20 hrs by Gli reporter gene assay |
Bioorg Med Chem Lett 22: 4907-11 (2012)
Article DOI: 10.1016/j.bmcl.2012.04.104
BindingDB Entry DOI: 10.7270/Q2W37XCG |
More data for this
Ligand-Target Pair | |
Smoothened homolog
(Homo sapiens (Human)) | BDBM50388716
(CHEMBL2059875)Show SMILES Cc1ccc(cc1NC(=O)c1ccc(OCc2ccccn2)cc1)-c1ccccn1 Show InChI InChI=1S/C25H21N3O2/c1-18-8-9-20(23-7-3-5-15-27-23)16-24(18)28-25(29)19-10-12-22(13-11-19)30-17-21-6-2-4-14-26-21/h2-16H,17H2,1H3,(H,28,29) | PDB
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| n/a | n/a | 21 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of Smo expressed in mouse NIH/3T3 cells after 20 hrs by Gli reporter gene assay |
Bioorg Med Chem Lett 22: 4907-11 (2012)
Article DOI: 10.1016/j.bmcl.2012.04.104
BindingDB Entry DOI: 10.7270/Q2W37XCG |
More data for this
Ligand-Target Pair | |
Inhibitor of nuclear factor kappa-B kinase subunit epsilon
(Homo sapiens (Human)) | BDBM50379357
(CHEMBL2011933)Show SMILES COc1ccc(cc1)-c1nc2ncc(Br)c(NCCCNC(=O)C3CCC3)c2[nH]1 Show InChI InChI=1S/C21H24BrN5O2/c1-29-15-8-6-13(7-9-15)19-26-18-17(16(22)12-25-20(18)27-19)23-10-3-11-24-21(28)14-4-2-5-14/h6-9,12,14H,2-5,10-11H2,1H3,(H,24,28)(H2,23,25,26,27) | Reactome pathway
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| n/a | n/a | 21 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of IKK-epsilon (unknown origin) using 5FAM-AKELDQGSLCTpSFVGTLQ-NH2 as substrate by microfluidic mobility shift assay |
Bioorg Med Chem Lett 24: 1138-43 (2014)
Article DOI: 10.1016/j.bmcl.2013.12.123
BindingDB Entry DOI: 10.7270/Q20V8F87 |
More data for this
Ligand-Target Pair | |
Aurora kinase B
(Homo sapiens (Human)) | BDBM50379352
(CHEMBL2011928)Show SMILES COc1ccc(cc1)-c1nc2ncc(Br)c(NCCCNC(C)=O)c2[nH]1 Show InChI InChI=1S/C18H20BrN5O2/c1-11(25)20-8-3-9-21-15-14(19)10-22-18-16(15)23-17(24-18)12-4-6-13(26-2)7-5-12/h4-7,10H,3,8-9H2,1-2H3,(H,20,25)(H2,21,22,23,24) | PDB
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| n/a | n/a | 24 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca R&D Boston
Curated by ChEMBL
| Assay Description
Inhibition of Aurora B kinase |
Bioorg Med Chem Lett 22: 2063-9 (2012)
Article DOI: 10.1016/j.bmcl.2012.01.018
BindingDB Entry DOI: 10.7270/Q2WS8V74 |
More data for this
Ligand-Target Pair | |
Aurora kinase B
(Homo sapiens (Human)) | BDBM50379355
(CHEMBL2011931)Show SMILES COc1ccc(cc1)-c1nc2ncc(Br)c(NCCCNC(=O)C3CC3)c2[nH]1 Show InChI InChI=1S/C20H22BrN5O2/c1-28-14-7-5-12(6-8-14)18-25-17-16(15(21)11-24-19(17)26-18)22-9-2-10-23-20(27)13-3-4-13/h5-8,11,13H,2-4,9-10H2,1H3,(H,23,27)(H2,22,24,25,26) | PDB
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| n/a | n/a | 25 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca R&D Boston
Curated by ChEMBL
| Assay Description
Inhibition of Aurora B kinase |
Bioorg Med Chem Lett 22: 2063-9 (2012)
Article DOI: 10.1016/j.bmcl.2012.01.018
BindingDB Entry DOI: 10.7270/Q2WS8V74 |
More data for this
Ligand-Target Pair | |
Mitogen-activated protein kinase 14
(Homo sapiens (Human)) | BDBM50153847
(3-Fluoro-N-{4-methyl-3-[4-(pyridin-2-ylmethoxy)-be...)Show SMILES Cc1ccc(NC(=O)c2cc(F)cc(c2)N2CCCC2)cc1NC(=O)c1ccc(OCc2ccccn2)cc1 Show InChI InChI=1S/C31H29FN4O3/c1-21-7-10-25(34-31(38)23-16-24(32)18-27(17-23)36-14-4-5-15-36)19-29(21)35-30(37)22-8-11-28(12-9-22)39-20-26-6-2-3-13-33-26/h2-3,6-13,16-19H,4-5,14-15,20H2,1H3,(H,34,38)(H,35,37) | PDB
MMDB
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| n/a | n/a | 25 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of p38alpha |
Bioorg Med Chem Lett 22: 4907-11 (2012)
Article DOI: 10.1016/j.bmcl.2012.04.104
BindingDB Entry DOI: 10.7270/Q2W37XCG |
More data for this
Ligand-Target Pair | |
Aurora kinase B
(Homo sapiens (Human)) | BDBM50379356
(CHEMBL2011932)Show SMILES COc1ccc(cc1)-c1nc2ncc(Br)c(NCCCNC(=O)C3(CN)CC3)c2[nH]1 Show InChI InChI=1S/C21H25BrN6O2/c1-30-14-5-3-13(4-6-14)18-27-17-16(15(22)11-26-19(17)28-18)24-9-2-10-25-20(29)21(12-23)7-8-21/h3-6,11H,2,7-10,12,23H2,1H3,(H,25,29)(H2,24,26,27,28) | PDB
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| n/a | n/a | 29 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca R&D Boston
Curated by ChEMBL
| Assay Description
Inhibition of Aurora B kinase |
Bioorg Med Chem Lett 22: 2063-9 (2012)
Article DOI: 10.1016/j.bmcl.2012.01.018
BindingDB Entry DOI: 10.7270/Q2WS8V74 |
More data for this
Ligand-Target Pair | |
Aurora kinase B
(Homo sapiens (Human)) | BDBM50379353
(CHEMBL2011929)Show SMILES COc1ccc(cc1)-c1nc2ncc(Br)c(NCCCNC(=O)C(C)C)c2[nH]1 Show InChI InChI=1S/C20H24BrN5O2/c1-12(2)20(27)23-10-4-9-22-16-15(21)11-24-19-17(16)25-18(26-19)13-5-7-14(28-3)8-6-13/h5-8,11-12H,4,9-10H2,1-3H3,(H,23,27)(H2,22,24,25,26) | PDB
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| n/a | n/a | 30 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca R&D Boston
Curated by ChEMBL
| Assay Description
Inhibition of Aurora B kinase |
Bioorg Med Chem Lett 22: 2063-9 (2012)
Article DOI: 10.1016/j.bmcl.2012.01.018
BindingDB Entry DOI: 10.7270/Q2WS8V74 |
More data for this
Ligand-Target Pair | |
Mitogen-activated protein kinase 14
(Homo sapiens (Human)) | BDBM50153829
(4-methyl-1-[3-(1,4-oxazinan-4-yl)phenylcarboxamido...)Show SMILES Cc1ccc(NC(=O)c2cccc(c2)N2CCOCC2)cc1NC(=O)c1ccc(OCc2ccccn2)cc1 Show InChI InChI=1S/C31H30N4O4/c1-22-8-11-25(33-31(37)24-5-4-7-27(19-24)35-15-17-38-18-16-35)20-29(22)34-30(36)23-9-12-28(13-10-23)39-21-26-6-2-3-14-32-26/h2-14,19-20H,15-18,21H2,1H3,(H,33,37)(H,34,36) | PDB
MMDB
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| n/a | n/a | 30 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of p38alpha |
Bioorg Med Chem Lett 22: 4907-11 (2012)
Article DOI: 10.1016/j.bmcl.2012.04.104
BindingDB Entry DOI: 10.7270/Q2W37XCG |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase TBK1
(Homo sapiens (Human)) | BDBM50448981
(CHEMBL3125726)Show SMILES COc1ccc(cc1)-c1nc2ncc(cc2[nH]1)-c1csc(c1)C(=O)NCC(C)(C)C Show InChI InChI=1S/C23H24N4O2S/c1-23(2,3)13-25-22(28)19-10-16(12-30-19)15-9-18-21(24-11-15)27-20(26-18)14-5-7-17(29-4)8-6-14/h5-12H,13H2,1-4H3,(H,25,28)(H,24,26,27) | PDB
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| n/a | n/a | 30 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of TBK1 in HEK293 cells after 4.5 hrs by ISRE-luciferase reporter gene assay in presence of poly I:C |
Bioorg Med Chem Lett 24: 1138-43 (2014)
Article DOI: 10.1016/j.bmcl.2013.12.123
BindingDB Entry DOI: 10.7270/Q20V8F87 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase TBK1
(Homo sapiens (Human)) | BDBM50448993
(CHEMBL3125732)Show SMILES COc1ccc(cc1)-c1nc2ncc(cc2[nH]1)-c1csc(c1)C(N)=O Show InChI InChI=1S/C18H14N4O2S/c1-24-13-4-2-10(3-5-13)17-21-14-6-11(8-20-18(14)22-17)12-7-15(16(19)23)25-9-12/h2-9H,1H3,(H2,19,23)(H,20,21,22) | PDB
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| n/a | n/a | 30 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of recombinant full-length TBK1 (unknown origin) using CK1tide as substrate by microfluidic mobility shift assay |
Bioorg Med Chem Lett 24: 1138-43 (2014)
Article DOI: 10.1016/j.bmcl.2013.12.123
BindingDB Entry DOI: 10.7270/Q20V8F87 |
More data for this
Ligand-Target Pair | |
Aurora kinase B
(Homo sapiens (Human)) | BDBM50379351
(CHEMBL2011927)Show SMILES COc1ccc(cc1)-c1nc2ncc(Br)c(OCC3CCNCC3)c2[nH]1 Show InChI InChI=1S/C19H21BrN4O2/c1-25-14-4-2-13(3-5-14)18-23-16-17(15(20)10-22-19(16)24-18)26-11-12-6-8-21-9-7-12/h2-5,10,12,21H,6-9,11H2,1H3,(H,22,23,24) | PDB
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| n/a | n/a | 31 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca R&D Boston
Curated by ChEMBL
| Assay Description
Inhibition of Aurora B kinase |
Bioorg Med Chem Lett 22: 2063-9 (2012)
Article DOI: 10.1016/j.bmcl.2012.01.018
BindingDB Entry DOI: 10.7270/Q2WS8V74 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase TBK1
(Homo sapiens (Human)) | BDBM50379366
(CHEMBL2011944)Show SMILES COc1ccccc1-c1nc2ncc(Br)c(NCC(O)CNC(=O)C3CCC3)c2[nH]1 Show InChI InChI=1S/C21H24BrN5O3/c1-30-16-8-3-2-7-14(16)19-26-18-17(15(22)11-24-20(18)27-19)23-9-13(28)10-25-21(29)12-5-4-6-12/h2-3,7-8,11-13,28H,4-6,9-10H2,1H3,(H,25,29)(H2,23,24,26,27) | PDB
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| n/a | n/a | 32 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca R&D Boston
Curated by ChEMBL
| Assay Description
Inhibition of recombinant TBK1 using 5FAM-AhxKRRAL(ps)VASLPGL as substrate by microfluidic mobility shift assay |
Bioorg Med Chem Lett 22: 2063-9 (2012)
Article DOI: 10.1016/j.bmcl.2012.01.018
BindingDB Entry DOI: 10.7270/Q2WS8V74 |
More data for this
Ligand-Target Pair | |
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