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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 213.2
BDBM27344
Purchase
Wt: 255.3
BDBM25919
Purchase
Wt: 239.2
BDBM50053410
Wt: 277.3
BDBM50089131
Wt: 256.2
BDBM50116024
Wt: 240.2
BDBM50116026
Wt: 238.2
BDBM50116033
Wt: 288.3
BDBM50123001
Wt: 293.1
BDBM50138270
Wt: 236.2
BDBM50027095
Wt: 256.2
BDBM50046045
Wt: 284.2
BDBM50059453
Wt: 280.3
BDBM50115434
Purchase
Wt: 288.3
BDBM50215300
Wt: 289.3
BDBM50215275
Displayed 1 to 15 (of 651 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 529 hits in this display   
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
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (human))
BDBM25919
PNG
(BMS-345541 | BMS345541 | CHEMBL471496 | N-(2-amino...)
Show SMILES Cc1cnc2c(NCCN)nc3ccc(C)cc3n12
Show InChI InChI=1S/C14H17N5/c1-9-3-4-11-12(7-9)19-10(2)8-17-14(19)13(18-11)16-6-5-15/h3-4,7-8H,5-6,15H2,1-2H3,(H,16,18)
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300n/an/an/an/an/an/an/an/a



University of California-San Francisco

Curated by ChEMBL


Assay Description
Inhibition of IKK2


Chem Biol 12: 621-37 (2005)


Article DOI: 10.1016/j.chembiol.2005.04.011
BindingDB Entry DOI: 10.7270/Q2R49RR6
More data for this
Ligand-Target Pair
Cell division cycle 7-related protein kinase


(Homo sapiens (Human))
BDBM27344
PNG
(2-(pyridin-4-yl)-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyri...)
Show SMILES O=C1NCCc2[nH]c(cc12)-c1ccncc1
Show InChI InChI=1S/C12H11N3O/c16-12-9-7-11(8-1-4-13-5-2-8)15-10(9)3-6-14-12/h1-2,4-5,7,15H,3,6H2,(H,14,16)
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n/an/a 1n/an/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Inhibition of Cdc7


J Med Chem 53: 7296-315 (2010)


Article DOI: 10.1021/jm100504d
BindingDB Entry DOI: 10.7270/Q24T6JM3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cdc7 Kinase


(Homo sapiens (human))
BDBM27344
PNG
(2-(pyridin-4-yl)-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyri...)
Show SMILES O=C1NCCc2[nH]c(cc12)-c1ccncc1
Show InChI InChI=1S/C12H11N3O/c16-12-9-7-11(8-1-4-13-5-2-8)15-10(9)3-6-14-12/h1-2,4-5,7,15H,3,6H2,(H,14,16)
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n/an/a 10n/an/an/an/a7.925



Nerviano Medical Sciences Srl



Assay Description
The potency of the compound toward kinase activity was determined using a Dowex resin-based assay. The substrate was phosphorylated by kinase in the ...


J Med Chem 52: 293-307 (2009)


Article DOI: 10.1021/jm800977q
BindingDB Entry DOI: 10.7270/Q27W69JX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase)


(Homo sapiens (Human))
BDBM27344
PNG
(2-(pyridin-4-yl)-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyri...)
Show SMILES O=C1NCCc2[nH]c(cc12)-c1ccncc1
Show InChI InChI=1S/C12H11N3O/c16-12-9-7-11(8-1-4-13-5-2-8)15-10(9)3-6-14-12/h1-2,4-5,7,15H,3,6H2,(H,14,16)
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n/an/a 10n/an/an/an/an/an/a



Nerviano Medical Sciences Oncology

Curated by ChEMBL


Assay Description
Inhibition of cdc7


Nat Chem Biol 4: 357-65 (2008)


Article DOI: 10.1038/nchembio.90
BindingDB Entry DOI: 10.7270/Q2DV1KVK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cdc7 Kinase


(Homo sapiens (human))
BDBM27344
PNG
(2-(pyridin-4-yl)-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyri...)
Show SMILES O=C1NCCc2[nH]c(cc12)-c1ccncc1
Show InChI InChI=1S/C12H11N3O/c16-12-9-7-11(8-1-4-13-5-2-8)15-10(9)3-6-14-12/h1-2,4-5,7,15H,3,6H2,(H,14,16)
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n/an/a 10n/an/an/an/a7.925



Nerviano Medical Sciences Srl



Assay Description
The potency of the compound toward kinase activity was determined using a Dowex resin-based assay. The substrate was phosphorylated by kinase in the ...


J Med Chem 51: 487-501 (2008)


Article DOI: 10.1021/jm700956r
BindingDB Entry DOI: 10.7270/Q247485B
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-dependent kinase 9


(Homo sapiens (human))
BDBM27344
PNG
(2-(pyridin-4-yl)-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyri...)
Show SMILES O=C1NCCc2[nH]c(cc12)-c1ccncc1
Show InChI InChI=1S/C12H11N3O/c16-12-9-7-11(8-1-4-13-5-2-8)15-10(9)3-6-14-12/h1-2,4-5,7,15H,3,6H2,(H,14,16)
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n/an/a 34n/an/an/an/an/an/a



Nerviano Medical Sciences Oncology

Curated by ChEMBL


Assay Description
Inhibition of cdk9


Nat Chem Biol 4: 357-65 (2008)


Article DOI: 10.1038/nchembio.90
BindingDB Entry DOI: 10.7270/Q2DV1KVK
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (human))
BDBM50053410
PNG
(4-(4-Fluorophenyl)-5-(pyridin-4-yl)-1H-imidazole |...)
Show SMILES Fc1ccc(cc1)-c1[nH]cnc1-c1ccncc1
Show InChI InChI=1S/C14H10FN3/c15-12-3-1-10(2-4-12)13-14(18-9-17-13)11-5-7-16-8-6-11/h1-9H,(H,17,18)
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n/an/a 79n/an/an/an/an/an/a



Islamic University of Gaza

Curated by ChEMBL


Assay Description
Inhibition of p38alpha MAP kinase (unknown origin)


J Med Chem 52: 2613-7 (2009)


Article DOI: 10.1021/jm801467h
BindingDB Entry DOI: 10.7270/Q21Z449S
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (human))
BDBM25919
PNG
(BMS-345541 | BMS345541 | CHEMBL471496 | N-(2-amino...)
Show SMILES Cc1cnc2c(NCCN)nc3ccc(C)cc3n12
Show InChI InChI=1S/C14H17N5/c1-9-3-4-11-12(7-9)19-10(2)8-17-14(19)13(18-11)16-6-5-15/h3-4,7-8H,5-6,15H2,1-2H3,(H,16,18)
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n/an/a 150n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human IKKbeta using TMB as substrate after 30 mins by spectrophotometry


Eur J Med Chem 46: 3942-52 (2011)


Article DOI: 10.1016/j.ejmech.2011.05.066
BindingDB Entry DOI: 10.7270/Q2XG9RJH
More data for this
Ligand-Target Pair
MAP kinase-activated protein kinase 2


(Homo sapiens (human))
BDBM27344
PNG
(2-(pyridin-4-yl)-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyri...)
Show SMILES O=C1NCCc2[nH]c(cc12)-c1ccncc1
Show InChI InChI=1S/C12H11N3O/c16-12-9-7-11(8-1-4-13-5-2-8)15-10(9)3-6-14-12/h1-2,4-5,7,15H,3,6H2,(H,14,16)
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n/an/a 171n/an/an/an/a7.530



Pfizer



Assay Description
The phosphorylation of HSP27 peptide by MAPKAPK2 was measured using an anion exchange resin capture assay method. The reaction was carried out in rea...


J Med Chem 50: 2647-54 (2007)


Article DOI: 10.1021/jm0611004
BindingDB Entry DOI: 10.7270/Q2794313
More data for this
Ligand-Target Pair
MAP kinase-interacting serine/threonine-protein kinase 2


(Homo sapiens (Human))
BDBM27344
PNG
(2-(pyridin-4-yl)-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyri...)
Show SMILES O=C1NCCc2[nH]c(cc12)-c1ccncc1
Show InChI InChI=1S/C12H11N3O/c16-12-9-7-11(8-1-4-13-5-2-8)15-10(9)3-6-14-12/h1-2,4-5,7,15H,3,6H2,(H,14,16)
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n/an/a 171n/an/an/an/an/an/a



Spanish National Cancer Research Centre (CNIO)

Curated by ChEMBL


Assay Description
Inhibition of MNK2


J Med Chem 53: 6618-28 (2010)


Article DOI: 10.1021/jm1005513
BindingDB Entry DOI: 10.7270/Q2Z038CP
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 9


(Homo sapiens (human))
BDBM50053410
PNG
(4-(4-Fluorophenyl)-5-(pyridin-4-yl)-1H-imidazole |...)
Show SMILES Fc1ccc(cc1)-c1[nH]cnc1-c1ccncc1
Show InChI InChI=1S/C14H10FN3/c15-12-3-1-10(2-4-12)13-14(18-9-17-13)11-5-7-16-8-6-11/h1-9H,(H,17,18)
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n/an/a 195n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of c-Jun N-terminal kinase 2-alpha 1


J Med Chem 42: 2180-90 (1999)


Article DOI: 10.1021/jm9805236
BindingDB Entry DOI: 10.7270/Q2Q81C8D
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (human))
BDBM25919
PNG
(BMS-345541 | BMS345541 | CHEMBL471496 | N-(2-amino...)
Show SMILES Cc1cnc2c(NCCN)nc3ccc(C)cc3n12
Show InChI InChI=1S/C14H17N5/c1-9-3-4-11-12(7-9)19-10(2)8-17-14(19)13(18-11)16-6-5-15/h3-4,7-8H,5-6,15H2,1-2H3,(H,16,18)
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n/an/a 200n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of IKK2


Bioorg Med Chem Lett 21: 383-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.133
BindingDB Entry DOI: 10.7270/Q2ZK5GZD
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (human))
BDBM27344
PNG
(2-(pyridin-4-yl)-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyri...)
Show SMILES O=C1NCCc2[nH]c(cc12)-c1ccncc1
Show InChI InChI=1S/C12H11N3O/c16-12-9-7-11(8-1-4-13-5-2-8)15-10(9)3-6-14-12/h1-2,4-5,7,15H,3,6H2,(H,14,16)
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n/an/a 220n/an/an/an/an/an/a



Nerviano Medical Sciences Oncology

Curated by ChEMBL


Assay Description
Inhibition of GSK3-beta


Nat Chem Biol 4: 357-65 (2008)


Article DOI: 10.1038/nchembio.90
BindingDB Entry DOI: 10.7270/Q2DV1KVK
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (human))
BDBM25919
PNG
(BMS-345541 | BMS345541 | CHEMBL471496 | N-(2-amino...)
Show SMILES Cc1cnc2c(NCCN)nc3ccc(C)cc3n12
Show InChI InChI=1S/C14H17N5/c1-9-3-4-11-12(7-9)19-10(2)8-17-14(19)13(18-11)16-6-5-15/h3-4,7-8H,5-6,15H2,1-2H3,(H,16,18)
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n/an/a 240n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human IKKbeta using TMB as substrate after 30 mins by spectrophotometry


Eur J Med Chem 46: 3942-52 (2011)


Article DOI: 10.1016/j.ejmech.2011.05.066
BindingDB Entry DOI: 10.7270/Q2XG9RJH
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM27344
PNG
(2-(pyridin-4-yl)-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyri...)
Show SMILES O=C1NCCc2[nH]c(cc12)-c1ccncc1
Show InChI InChI=1S/C12H11N3O/c16-12-9-7-11(8-1-4-13-5-2-8)15-10(9)3-6-14-12/h1-2,4-5,7,15H,3,6H2,(H,14,16)
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n/an/a 240n/an/an/an/an/an/a



Nerviano Medical Sciences Oncology

Curated by ChEMBL


Assay Description
Inhibition of cdk2


Nat Chem Biol 4: 357-65 (2008)


Article DOI: 10.1038/nchembio.90
BindingDB Entry DOI: 10.7270/Q2DV1KVK
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (human))
BDBM27344
PNG
(2-(pyridin-4-yl)-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyri...)
Show SMILES O=C1NCCc2[nH]c(cc12)-c1ccncc1
Show InChI InChI=1S/C12H11N3O/c16-12-9-7-11(8-1-4-13-5-2-8)15-10(9)3-6-14-12/h1-2,4-5,7,15H,3,6H2,(H,14,16)
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n/an/a 250n/an/an/an/an/an/a



Nerviano Medical Sciences Oncology

Curated by ChEMBL


Assay Description
Inhibition of cdk1


Nat Chem Biol 4: 357-65 (2008)


Article DOI: 10.1038/nchembio.90
BindingDB Entry DOI: 10.7270/Q2DV1KVK
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (human))
BDBM25919
PNG
(BMS-345541 | BMS345541 | CHEMBL471496 | N-(2-amino...)
Show SMILES Cc1cnc2c(NCCN)nc3ccc(C)cc3n12
Show InChI InChI=1S/C14H17N5/c1-9-3-4-11-12(7-9)19-10(2)8-17-14(19)13(18-11)16-6-5-15/h3-4,7-8H,5-6,15H2,1-2H3,(H,16,18)
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n/an/a 300n/an/an/an/an/an/a



Inha University

Curated by ChEMBL


Assay Description
Inhibition of IKK-beta by tome resolved fluorescence assay


Bioorg Med Chem Lett 20: 1075-7 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.033
BindingDB Entry DOI: 10.7270/Q2P84CVV
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (human))
BDBM25919
PNG
(BMS-345541 | BMS345541 | CHEMBL471496 | N-(2-amino...)
Show SMILES Cc1cnc2c(NCCN)nc3ccc(C)cc3n12
Show InChI InChI=1S/C14H17N5/c1-9-3-4-11-12(7-9)19-10(2)8-17-14(19)13(18-11)16-6-5-15/h3-4,7-8H,5-6,15H2,1-2H3,(H,16,18)
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n/an/a 300n/an/an/an/a8.030



Bristol-Myers Squibb Company



Assay Description
Assays measuring the enzyme-catalyzed phosphorylation of GST-I kappa B alpha were performed. The phosphorylated substrate was detected using a Phosph...


Bioorg Med Chem Lett 17: 1233-7 (2007)


Article DOI: 10.1016/j.bmcl.2006.12.017
BindingDB Entry DOI: 10.7270/Q2V40SJF
More data for this
Ligand-Target Pair
MAP kinase p38


(Homo sapiens (Human)-Homo sapiens (human))
BDBM50123001
PNG
(2-Phenyl-3-pyrimidin-4-yl-imidazo[1,2-a]pyrimidin-...)
Show SMILES Nc1ccn2c(c(nc2n1)-c1ccccc1)-c1ccncn1
Show InChI InChI=1S/C16H12N6/c17-13-7-9-22-15(12-6-8-18-10-19-12)14(21-16(22)20-13)11-4-2-1-3-5-11/h1-10H,(H2,17,20,21)
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n/an/a 304n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of LPS-induced p38-related TNF-alpha production in human peripheral blood mononuclear cells


Bioorg Med Chem Lett 13: 347-50 (2003)


Article DOI: 10.1016/s0960-894x(02)01020-x
BindingDB Entry DOI: 10.7270/Q2G73D2C
More data for this
Ligand-Target Pair
MAP kinase p38


(Homo sapiens (Human)-Homo sapiens (human))
BDBM50215275
PNG
(CHEMBL321851)
Show SMILES Fc1ccc(cc1)-c1[nH]c2ncccc2c1-c1ccncc1
Show InChI InChI=1S/C18H12FN3/c19-14-5-3-13(4-6-14)17-16(12-7-10-20-11-8-12)15-2-1-9-21-18(15)22-17/h1-11H,(H,21,22)
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n/an/a 400n/an/an/an/an/an/a



R. W. Johnson Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of TNF-alpha production by lipopolysaccharide-stimulated human peripheral blood mononuclear cells


Bioorg Med Chem Lett 8: 3335-40 (1998)


Article DOI: 10.1016/s0960-894x(98)00589-7
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (human))
BDBM50116033
PNG
(2-(4-Fluorophenyl)-3-(pyridin-4-yl)-1H-pyrrole | 4...)
Show SMILES Fc1ccc(cc1)-c1[nH]ccc1-c1ccncc1
Show InChI InChI=1S/C15H11FN2/c16-13-3-1-12(2-4-13)15-14(7-10-18-15)11-5-8-17-9-6-11/h1-10,18H
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n/an/a 420n/an/an/an/an/an/a



Islamic University of Gaza

Curated by ChEMBL


Assay Description
Inhibition of p38alpha MAP kinase (unknown origin)


J Med Chem 52: 2613-7 (2009)


Article DOI: 10.1021/jm801467h
BindingDB Entry DOI: 10.7270/Q21Z449S
More data for this
Ligand-Target Pair
MAP kinase p38


(Mus musculus (mouse))
BDBM50089131
PNG
(4-(2-tert-Butyl-5-phenyl-1H-imidazol-4-yl)-pyridin...)
Show SMILES CC(C)(C)c1nc(c([nH]1)-c1ccccc1)-c1ccncc1
Show InChI InChI=1S/C18H19N3/c1-18(2,3)17-20-15(13-7-5-4-6-8-13)16(21-17)14-9-11-19-12-10-14/h4-12H,1-3H3,(H,20,21)
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n/an/a 450n/an/an/an/an/an/a



Novartis Pharma AG

Curated by ChEMBL


Assay Description
Inhibition of murine p38 alpha MAP kinase


Bioorg Med Chem Lett 10: 1261-4 (2000)


Article DOI: 10.1016/s0960-894x(00)00200-6
BindingDB Entry DOI: 10.7270/Q2XS5TMT
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 5 (CDK5)


(Homo sapiens (human))
BDBM27344
PNG
(2-(pyridin-4-yl)-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyri...)
Show SMILES O=C1NCCc2[nH]c(cc12)-c1ccncc1
Show InChI InChI=1S/C12H11N3O/c16-12-9-7-11(8-1-4-13-5-2-8)15-10(9)3-6-14-12/h1-2,4-5,7,15H,3,6H2,(H,14,16)
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n/an/a 460n/an/an/an/an/an/a



Nerviano Medical Sciences Oncology

Curated by ChEMBL


Assay Description
Inhibition of cdk5


Nat Chem Biol 4: 357-65 (2008)


Article DOI: 10.1038/nchembio.90
BindingDB Entry DOI: 10.7270/Q2DV1KVK
More data for this
Ligand-Target Pair
MAP kinase-activated protein kinase 2


(Homo sapiens (human))
BDBM27344
PNG
(2-(pyridin-4-yl)-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyri...)
Show SMILES O=C1NCCc2[nH]c(cc12)-c1ccncc1
Show InChI InChI=1S/C12H11N3O/c16-12-9-7-11(8-1-4-13-5-2-8)15-10(9)3-6-14-12/h1-2,4-5,7,15H,3,6H2,(H,14,16)
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n/an/a 470n/an/an/an/an/an/a



Nerviano Medical Sciences Oncology

Curated by ChEMBL


Assay Description
Inhibition of Mk2


Nat Chem Biol 4: 357-65 (2008)


Article DOI: 10.1038/nchembio.90
BindingDB Entry DOI: 10.7270/Q2DV1KVK
More data for this
Ligand-Target Pair
MAP kinase-activated protein kinase 5


(Homo sapiens (human))
BDBM27344
PNG
(2-(pyridin-4-yl)-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyri...)
Show SMILES O=C1NCCc2[nH]c(cc12)-c1ccncc1
Show InChI InChI=1S/C12H11N3O/c16-12-9-7-11(8-1-4-13-5-2-8)15-10(9)3-6-14-12/h1-2,4-5,7,15H,3,6H2,(H,14,16)
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n/an/a 500n/an/an/an/a7.530



Pfizer



Assay Description
Compounds were evaluated as inhibitors of kinase by measuring their effect on kinase induced phosphorylation of substrate. IC50 values were reported ...


J Med Chem 50: 2647-54 (2007)


Article DOI: 10.1021/jm0611004
BindingDB Entry DOI: 10.7270/Q2794313
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (human))
BDBM25919
PNG
(BMS-345541 | BMS345541 | CHEMBL471496 | N-(2-amino...)
Show SMILES Cc1cnc2c(NCCN)nc3ccc(C)cc3n12
Show InChI InChI=1S/C14H17N5/c1-9-3-4-11-12(7-9)19-10(2)8-17-14(19)13(18-11)16-6-5-15/h3-4,7-8H,5-6,15H2,1-2H3,(H,16,18)
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n/an/a 644n/an/an/an/an/an/a



Lebanese University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GST tagged IKK2 expressed in baculovirus using Ser/Thr05 peptide as substrate after 60 mins by Z-LYTE assay


Eur J Med Chem 115: 268-74 (2016)


Article DOI: 10.1016/j.ejmech.2016.03.006
BindingDB Entry DOI: 10.7270/Q2PC3480
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (human))
BDBM50046045
PNG
(CHEMBL3310138)
Show SMILES Nc1onc(c1-c1ccncn1)-c1ccc(F)cc1
Show InChI InChI=1S/C13H9FN4O/c14-9-3-1-8(2-4-9)12-11(13(15)19-18-12)10-5-6-16-7-17-10/h1-7H,15H2
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n/an/a 792n/an/an/an/an/an/a



ASKA Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of full length human p38alpha MAP kinase by Off-chip mobility shift assay


Bioorg Med Chem 22: 4162-76 (2014)


Article DOI: 10.1016/j.bmc.2014.05.045
BindingDB Entry DOI: 10.7270/Q2C82BXS
More data for this
Ligand-Target Pair
MAP kinase p38


(Mus musculus (mouse))
BDBM50116033
PNG
(2-(4-Fluorophenyl)-3-(pyridin-4-yl)-1H-pyrrole | 4...)
Show SMILES Fc1ccc(cc1)-c1[nH]ccc1-c1ccncc1
Show InChI InChI=1S/C15H11FN2/c16-13-3-1-12(2-4-13)15-14(7-10-18-15)11-5-8-17-9-6-11/h1-10,18H
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n/an/a 800n/an/an/an/an/an/a



Novartis Pharma AG

Curated by ChEMBL


Assay Description
In vivo inhibition of murine Mitogen-activated protein kinase p38 alpha activity, GST-ATF-2 as substrate in the presence of 120 microM ATP


Bioorg Med Chem Lett 12: 2109-12 (2002)


Article DOI: 10.1016/s0960-894x(02)00336-0
BindingDB Entry DOI: 10.7270/Q2610ZNX
More data for this
Ligand-Target Pair
MAP kinase p38


(Mus musculus (mouse))
BDBM50116024
PNG
(4-[4-(4-Fluoro-phenyl)-thiazol-5-yl]-pyridine | CH...)
Show SMILES Fc1ccc(cc1)-c1ncsc1-c1ccncc1
Show InChI InChI=1S/C14H9FN2S/c15-12-3-1-10(2-4-12)13-14(18-9-17-13)11-5-7-16-8-6-11/h1-9H
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n/an/a 800n/an/an/an/an/an/a



Novartis Pharma AG

Curated by ChEMBL


Assay Description
In vivo inhibition of murine Mitogen-activated protein kinase p38 alpha activity, GST-ATF-2 as substrate in the presence of 120 microM ATP


Bioorg Med Chem Lett 12: 2109-12 (2002)


Article DOI: 10.1016/s0960-894x(02)00336-0
BindingDB Entry DOI: 10.7270/Q2610ZNX
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK1


(Homo sapiens (human))
BDBM27344
PNG
(2-(pyridin-4-yl)-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyri...)
Show SMILES O=C1NCCc2[nH]c(cc12)-c1ccncc1
Show InChI InChI=1S/C12H11N3O/c16-12-9-7-11(8-1-4-13-5-2-8)15-10(9)3-6-14-12/h1-2,4-5,7,15H,3,6H2,(H,14,16)
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n/an/a 980n/an/an/an/an/an/a



Nerviano Medical Sciences Oncology

Curated by ChEMBL


Assay Description
Inhibition of plk1


Nat Chem Biol 4: 357-65 (2008)


Article DOI: 10.1038/nchembio.90
BindingDB Entry DOI: 10.7270/Q2DV1KVK
More data for this
Ligand-Target Pair
MAP kinase p38


(Mus musculus (mouse))
BDBM50123001
PNG
(2-Phenyl-3-pyrimidin-4-yl-imidazo[1,2-a]pyrimidin-...)
Show SMILES Nc1ccn2c(c(nc2n1)-c1ccccc1)-c1ccncn1
Show InChI InChI=1S/C16H12N6/c17-13-7-9-22-15(12-6-8-18-10-19-12)14(21-16(22)20-13)11-4-2-1-3-5-11/h1-10H,(H2,17,20,21)
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n/an/a 990n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of murine p38 alpha kinase


Bioorg Med Chem Lett 13: 347-50 (2003)


Article DOI: 10.1016/s0960-894x(02)01020-x
BindingDB Entry DOI: 10.7270/Q2G73D2C
More data for this
Ligand-Target Pair
MAP kinase p38


(Mus musculus (mouse))
BDBM50053410
PNG
(4-(4-Fluorophenyl)-5-(pyridin-4-yl)-1H-imidazole |...)
Show SMILES Fc1ccc(cc1)-c1[nH]cnc1-c1ccncc1
Show InChI InChI=1S/C14H10FN3/c15-12-3-1-10(2-4-12)13-14(18-9-17-13)11-5-7-16-8-6-11/h1-9H,(H,17,18)
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n/an/a 1.00E+3n/an/an/an/an/an/a



Novartis Pharma AG

Curated by ChEMBL


Assay Description
In vivo inhibition of murine Mitogen-activated protein kinase p38 alpha activity, GST-ATF-2 as substrate in the presence of 120 microM ATP


Bioorg Med Chem Lett 12: 2109-12 (2002)


Article DOI: 10.1016/s0960-894x(02)00336-0
BindingDB Entry DOI: 10.7270/Q2610ZNX
More data for this
Ligand-Target Pair
MAP kinase p38


(Homo sapiens (Human)-Homo sapiens (human))
BDBM50115434
PNG
(CHEMBL3608592)
Show SMILES O=C(c1cnc(Nc2ccccc2)s1)c1ccccc1
Show InChI InChI=1S/C16H12N2OS/c19-15(12-7-3-1-4-8-12)14-11-17-16(20-14)18-13-9-5-2-6-10-13/h1-11H,(H,17,18)
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n/an/a 1.07E+3n/an/an/an/an/an/a



Sejong University

Curated by ChEMBL


Assay Description
Inhibition of p38 MAP kinase (unknown origin) by biochemical assay


Bioorg Med Chem Lett 25: 3784-7 (2015)


Article DOI: 10.1016/j.bmcl.2015.07.094
BindingDB Entry DOI: 10.7270/Q2BC41BX
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase CHK2


(Homo sapiens (Human))
BDBM27344
PNG
(2-(pyridin-4-yl)-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyri...)
Show SMILES O=C1NCCc2[nH]c(cc12)-c1ccncc1
Show InChI InChI=1S/C12H11N3O/c16-12-9-7-11(8-1-4-13-5-2-8)15-10(9)3-6-14-12/h1-2,4-5,7,15H,3,6H2,(H,14,16)
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n/an/a 1.10E+3n/an/an/an/an/an/a



Nerviano Medical Sciences Oncology

Curated by ChEMBL


Assay Description
Inhibition of chk2


Nat Chem Biol 4: 357-65 (2008)


Article DOI: 10.1038/nchembio.90
BindingDB Entry DOI: 10.7270/Q2DV1KVK
More data for this
Ligand-Target Pair
C-RAF


(Homo sapiens (human))
BDBM50053410
PNG
(4-(4-Fluorophenyl)-5-(pyridin-4-yl)-1H-imidazole |...)
Show SMILES Fc1ccc(cc1)-c1[nH]cnc1-c1ccncc1
Show InChI InChI=1S/C14H10FN3/c15-12-3-1-10(2-4-12)13-14(18-9-17-13)11-5-7-16-8-6-11/h1-9H,(H,17,18)
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n/an/a 1.30E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against recombinant human RAF proto-oncogene serine/threonine-protein kinase


J Med Chem 42: 2180-90 (1999)


Article DOI: 10.1021/jm9805236
BindingDB Entry DOI: 10.7270/Q2Q81C8D
More data for this
Ligand-Target Pair
MAP kinase p38


(Mus musculus (mouse))
BDBM50116026
PNG
(4-[5-(4-Fluoro-phenyl)-2H-[1,2,3]triazol-4-yl]-pyr...)
Show SMILES Fc1ccc(cc1)-c1[nH]nnc1-c1ccncc1
Show InChI InChI=1S/C13H9FN4/c14-11-3-1-9(2-4-11)12-13(17-18-16-12)10-5-7-15-8-6-10/h1-8H,(H,16,17,18)
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n/an/a 1.30E+3n/an/an/an/an/an/a



Novartis Pharma AG

Curated by ChEMBL


Assay Description
In vivo inhibition of murine Mitogen-activated protein kinase p38 alpha activity, GST-ATF-2 as substrate in the presence of 120 microM ATP


Bioorg Med Chem Lett 12: 2109-12 (2002)


Article DOI: 10.1016/s0960-894x(02)00336-0
BindingDB Entry DOI: 10.7270/Q2610ZNX
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 9


(Homo sapiens (human))
BDBM50046045
PNG
(CHEMBL3310138)
Show SMILES Nc1onc(c1-c1ccncn1)-c1ccc(F)cc1
Show InChI InChI=1S/C13H9FN4O/c14-9-3-1-8(2-4-9)12-11(13(15)19-18-12)10-5-6-16-7-17-10/h1-7H,15H2
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n/an/a 1.48E+3n/an/an/an/an/an/a



ASKA Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of human JNK2 kinase by Off-chip mobility shift assay


Bioorg Med Chem 22: 4162-76 (2014)


Article DOI: 10.1016/j.bmc.2014.05.045
BindingDB Entry DOI: 10.7270/Q2C82BXS
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 10


(Homo sapiens (human))
BDBM50046045
PNG
(CHEMBL3310138)
Show SMILES Nc1onc(c1-c1ccncn1)-c1ccc(F)cc1
Show InChI InChI=1S/C13H9FN4O/c14-9-3-1-8(2-4-9)12-11(13(15)19-18-12)10-5-6-16-7-17-10/h1-7H,15H2
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n/an/a 2.20E+3n/an/an/an/an/an/a



ASKA Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of human JNK3 kinase by Off-chip mobility shift assay


Bioorg Med Chem 22: 4162-76 (2014)


Article DOI: 10.1016/j.bmc.2014.05.045
BindingDB Entry DOI: 10.7270/Q2C82BXS
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase alpha 5


(Homo sapiens (human))
BDBM27344
PNG
(2-(pyridin-4-yl)-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyri...)
Show SMILES O=C1NCCc2[nH]c(cc12)-c1ccncc1
Show InChI InChI=1S/C12H11N3O/c16-12-9-7-11(8-1-4-13-5-2-8)15-10(9)3-6-14-12/h1-2,4-5,7,15H,3,6H2,(H,14,16)
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n/an/a 2.34E+3n/an/an/an/an/an/a



Pfizer



Assay Description
Compounds were evaluated as inhibitors of kinase by measuring their effect on kinase induced phosphorylation of substrate. IC50 values were reported ...


J Med Chem 50: 2647-54 (2007)


Article DOI: 10.1021/jm0611004
BindingDB Entry DOI: 10.7270/Q2794313
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (human))
BDBM25919
PNG
(BMS-345541 | BMS345541 | CHEMBL471496 | N-(2-amino...)
Show SMILES Cc1cnc2c(NCCN)nc3ccc(C)cc3n12
Show InChI InChI=1S/C14H17N5/c1-9-3-4-11-12(7-9)19-10(2)8-17-14(19)13(18-11)16-6-5-15/h3-4,7-8H,5-6,15H2,1-2H3,(H,16,18)
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n/an/a 2.60E+3n/an/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Inhibition of IKK-beta in the presence of 5uM ATP


Biochem J 408: 297-315 (2007)


Article DOI: 10.1042/BJ20070797
BindingDB Entry DOI: 10.7270/Q27082B4
More data for this
Ligand-Target Pair
MAP kinase-interacting serine/threonine-protein kinase 1


(Homo sapiens (human))
BDBM27344
PNG
(2-(pyridin-4-yl)-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyri...)
Show SMILES O=C1NCCc2[nH]c(cc12)-c1ccncc1
Show InChI InChI=1S/C12H11N3O/c16-12-9-7-11(8-1-4-13-5-2-8)15-10(9)3-6-14-12/h1-2,4-5,7,15H,3,6H2,(H,14,16)
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PubMed
n/an/a 2.67E+3n/an/an/an/an/an/a



Pfizer



Assay Description
Compounds were evaluated as inhibitors of kinase by measuring their effect on kinase induced phosphorylation of substrate. IC50 values were reported ...


J Med Chem 50: 2647-54 (2007)


Article DOI: 10.1021/jm0611004
BindingDB Entry DOI: 10.7270/Q2794313
More data for this
Ligand-Target Pair
MAP kinase-interacting serine/threonine-protein kinase 1


(Homo sapiens (human))
BDBM27344
PNG
(2-(pyridin-4-yl)-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyri...)
Show SMILES O=C1NCCc2[nH]c(cc12)-c1ccncc1
Show InChI InChI=1S/C12H11N3O/c16-12-9-7-11(8-1-4-13-5-2-8)15-10(9)3-6-14-12/h1-2,4-5,7,15H,3,6H2,(H,14,16)
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n/an/a 2.67E+3n/an/an/an/an/an/a



Spanish National Cancer Research Centre (CNIO)

Curated by ChEMBL


Assay Description
Inhibition of MNK1


J Med Chem 53: 6618-28 (2010)


Article DOI: 10.1021/jm1005513
BindingDB Entry DOI: 10.7270/Q2Z038CP
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase alpha 4


(Homo sapiens (human))
BDBM27344
PNG
(2-(pyridin-4-yl)-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyri...)
Show SMILES O=C1NCCc2[nH]c(cc12)-c1ccncc1
Show InChI InChI=1S/C12H11N3O/c16-12-9-7-11(8-1-4-13-5-2-8)15-10(9)3-6-14-12/h1-2,4-5,7,15H,3,6H2,(H,14,16)
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n/an/a 3.01E+3n/an/an/an/an/an/a



Pfizer



Assay Description
Compounds were evaluated as inhibitors of kinase by measuring their effect on kinase induced phosphorylation of substrate. IC50 values were reported ...


J Med Chem 50: 2647-54 (2007)


Article DOI: 10.1021/jm0611004
BindingDB Entry DOI: 10.7270/Q2794313
More data for this
Ligand-Target Pair
IRE1α


(Homo sapiens (Human))
BDBM25919
PNG
(BMS-345541 | BMS345541 | CHEMBL471496 | N-(2-amino...)
Show SMILES Cc1cnc2c(NCCN)nc3ccc(C)cc3n12
Show InChI InChI=1S/C14H17N5/c1-9-3-4-11-12(7-9)19-10(2)8-17-14(19)13(18-11)16-6-5-15/h3-4,7-8H,5-6,15H2,1-2H3,(H,16,18)
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n/an/a 3.10E+3n/an/an/an/a7.5n/a



University of Washington



Assay Description
Inhibitors (initial concentration 10 or 60 μM, three-fold serial dilutions) were incubated with IRE1α* in cleavage buffer (20 mM HEPES at p...


ACS Chem Biol 11: 2195-205 (2016)


Article DOI: 10.1021/acschembio.5b00940
BindingDB Entry DOI: 10.7270/Q2ZK5FGQ
More data for this
Ligand-Target Pair
I-kappa-B Kinase 1 (IKK-alpha)


(Homo sapiens)
BDBM25919
PNG
(BMS-345541 | BMS345541 | CHEMBL471496 | N-(2-amino...)
Show SMILES Cc1cnc2c(NCCN)nc3ccc(C)cc3n12
Show InChI InChI=1S/C14H17N5/c1-9-3-4-11-12(7-9)19-10(2)8-17-14(19)13(18-11)16-6-5-15/h3-4,7-8H,5-6,15H2,1-2H3,(H,16,18)
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n/an/a 4.00E+3n/an/an/an/a8.030



Bristol-Myers Squibb Company



Assay Description
Assays measuring the enzyme-catalyzed phosphorylation of GST-I kappa B alpha were performed. The phosphorylated substrate was detected using a Phosph...


Bioorg Med Chem Lett 17: 1233-7 (2007)


Article DOI: 10.1016/j.bmcl.2006.12.017
BindingDB Entry DOI: 10.7270/Q2V40SJF
More data for this
Ligand-Target Pair
MAP kinase p38


(Homo sapiens (Human)-Homo sapiens (human))
BDBM50027095
PNG
(CHEMBL36450 | SC-68376)
Show SMILES Cc1nc(c(o1)-c1ccncc1)-c1ccccc1
Show InChI InChI=1S/C15H12N2O/c1-11-17-14(12-5-3-2-4-6-12)15(18-11)13-7-9-16-10-8-13/h2-10H,1H3
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n/an/a 5.00E+3n/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of Mitogen-activated protein kinase p38


J Med Chem 46: 1478-83 (2003)


Article DOI: 10.1021/jm020427b
BindingDB Entry DOI: 10.7270/Q2R78FZT
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50089131
PNG
(4-(2-tert-Butyl-5-phenyl-1H-imidazol-4-yl)-pyridin...)
Show SMILES CC(C)(C)c1nc(c([nH]1)-c1ccccc1)-c1ccncc1
Show InChI InChI=1S/C18H19N3/c1-18(2,3)17-20-15(13-7-5-4-6-8-13)16(21-17)14-9-11-19-12-10-14/h4-12H,1-3H3,(H,20,21)
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n/an/a 5.00E+3n/an/an/an/an/an/a



Novartis Pharma AG

Curated by ChEMBL


Assay Description
Inhibition of Prostaglandin G/H synthase 1, COX-1


Bioorg Med Chem Lett 10: 1261-4 (2000)


Article DOI: 10.1016/s0960-894x(00)00200-6
BindingDB Entry DOI: 10.7270/Q2XS5TMT
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens)
BDBM25919
PNG
(BMS-345541 | BMS345541 | CHEMBL471496 | N-(2-amino...)
Show SMILES Cc1cnc2c(NCCN)nc3ccc(C)cc3n12
Show InChI InChI=1S/C14H17N5/c1-9-3-4-11-12(7-9)19-10(2)8-17-14(19)13(18-11)16-6-5-15/h3-4,7-8H,5-6,15H2,1-2H3,(H,16,18)
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n/an/a 7.00E+3n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of IKK1


Bioorg Med Chem Lett 21: 383-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.133
BindingDB Entry DOI: 10.7270/Q2ZK5GZD
More data for this
Ligand-Target Pair
MAP kinase p38


(Homo sapiens)
BDBM50046045
PNG
(CHEMBL3310138)
Show SMILES Nc1onc(c1-c1ccncn1)-c1ccc(F)cc1
Show InChI InChI=1S/C13H9FN4O/c14-9-3-1-8(2-4-9)12-11(13(15)19-18-12)10-5-6-16-7-17-10/h1-7H,15H2
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n/an/a 9.71E+3n/an/an/an/an/an/a



ASKA Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of human p38beta MAP kinase by Off-chip mobility shift assay


Bioorg Med Chem 22: 4162-76 (2014)


Article DOI: 10.1016/j.bmc.2014.05.045
BindingDB Entry DOI: 10.7270/Q2C82BXS
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (human))
BDBM50059453
PNG
(CHEMBL3393455)
Show SMILES Fc1ccccc1C1c2c[nH]nc2NC2=C1C(=O)CNC2
Show InChI InChI=1S/C15H13FN4O/c16-10-4-2-1-3-8(10)13-9-5-18-20-15(9)19-11-6-17-7-12(21)14(11)13/h1-5,13,17H,6-7H2,(H2,18,19,20)
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n/an/a 9.80E+3n/an/an/an/an/an/a



Sanofi

Curated by ChEMBL


Assay Description
Inhibition of poly-histidine tagged full length recombinant aurora A (unknown origin) assessed as phosphorylation of NuMA-histidine substrate by scin...


J Med Chem 58: 362-75 (2015)


Article DOI: 10.1021/jm501326k
BindingDB Entry DOI: 10.7270/Q2T1559D
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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