Found 14 hits Enz. Inhib. hit(s) with Target = 'Mitogen-activated protein kinase kinase kinase 5' and Ligand = 'BDBM50212258' 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 |
Mitogen-activated protein kinase kinase kinase 5
(Homo sapiens (Human)) | BDBM50212258
(GS-4997 | Selonsertib)Show SMILES CC(C)n1cnnc1-c1cccc(NC(=O)c2cc(c(C)cc2F)-n2cnc(c2)C2CC2)n1 Show InChI InChI=1S/C24H24FN7O/c1-14(2)32-13-27-30-23(32)19-5-4-6-22(28-19)29-24(33)17-10-21(15(3)9-18(17)25)31-11-20(26-12-31)16-7-8-16/h4-6,9-14,16H,7-8H2,1-3H3,(H,28,29,33) | PDB
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| n/a | n/a | 3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Inhibition of ASK1 (unknown origin) |
Citation and Details
Article DOI: 10.1016/j.bmcl.2020.127405 BindingDB Entry DOI: 10.7270/Q2JQ14Q8 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Mitogen-activated protein kinase kinase kinase 5
(Homo sapiens (Human)) | BDBM50212258
(GS-4997 | Selonsertib)Show SMILES CC(C)n1cnnc1-c1cccc(NC(=O)c2cc(c(C)cc2F)-n2cnc(c2)C2CC2)n1 Show InChI InChI=1S/C24H24FN7O/c1-14(2)32-13-27-30-23(32)19-5-4-6-22(28-19)29-24(33)17-10-21(15(3)9-18(17)25)31-11-20(26-12-31)16-7-8-16/h4-6,9-14,16H,7-8H2,1-3H3,(H,28,29,33) | PDB
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| n/a | n/a | 5 | n/a | n/a | n/a | n/a | n/a | n/a |
Takeda California Inc.
Curated by ChEMBL
| Assay Description Inhibition of ASK1 (unknown origin) using biotin-MBP as substrate after 20 mins by TR-FRET assay |
Bioorg Med Chem Lett 27: 1709-1713 (2017)
Article DOI: 10.1016/j.bmcl.2017.02.079 BindingDB Entry DOI: 10.7270/Q2J38VV6 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Mitogen-activated protein kinase kinase kinase 5
(Homo sapiens (Human)) | BDBM50212258
(GS-4997 | Selonsertib)Show SMILES CC(C)n1cnnc1-c1cccc(NC(=O)c2cc(c(C)cc2F)-n2cnc(c2)C2CC2)n1 Show InChI InChI=1S/C24H24FN7O/c1-14(2)32-13-27-30-23(32)19-5-4-6-22(28-19)29-24(33)17-10-21(15(3)9-18(17)25)31-11-20(26-12-31)16-7-8-16/h4-6,9-14,16H,7-8H2,1-3H3,(H,28,29,33) | PDB
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| n/a | n/a | 5 | n/a | n/a | n/a | n/a | n/a | n/a |
Takeda Pharmaceuticals
Curated by ChEMBL
| Assay Description Inhibition of recombinant human N-terminal GST-tagged ASK1 catalytic domain (654 to 971 residues) expressed in baculovirus infected sf21 cells using ... |
ACS Med Chem Lett 8: 316-320 (2017)
Article DOI: 10.1021/acsmedchemlett.6b00481 BindingDB Entry DOI: 10.7270/Q2BC41QV |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Mitogen-activated protein kinase kinase kinase 5
(Homo sapiens (Human)) | BDBM50212258
(GS-4997 | Selonsertib)Show SMILES CC(C)n1cnnc1-c1cccc(NC(=O)c2cc(c(C)cc2F)-n2cnc(c2)C2CC2)n1 Show InChI InChI=1S/C24H24FN7O/c1-14(2)32-13-27-30-23(32)19-5-4-6-22(28-19)29-24(33)17-10-21(15(3)9-18(17)25)31-11-20(26-12-31)16-7-8-16/h4-6,9-14,16H,7-8H2,1-3H3,(H,28,29,33) | PDB
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| n/a | n/a | 5 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Inhibition of ASK1 (unknown origin) by competitive TR-FRET assay |
Citation and Details
Article DOI: 10.1016/j.ejmech.2020.112277 BindingDB Entry DOI: 10.7270/Q2GQ72D2 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Mitogen-activated protein kinase kinase kinase 5
(Homo sapiens (Human)) | BDBM50212258
(GS-4997 | Selonsertib)Show SMILES CC(C)n1cnnc1-c1cccc(NC(=O)c2cc(c(C)cc2F)-n2cnc(c2)C2CC2)n1 Show InChI InChI=1S/C24H24FN7O/c1-14(2)32-13-27-30-23(32)19-5-4-6-22(28-19)29-24(33)17-10-21(15(3)9-18(17)25)31-11-20(26-12-31)16-7-8-16/h4-6,9-14,16H,7-8H2,1-3H3,(H,28,29,33) | PDB
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| n/a | n/a | 5.5 | n/a | n/a | n/a | n/a | n/a | n/a |
Biogen
Curated by ChEMBL
| Assay Description Inhibition of human ASK1 using myelin basic protein substrate preincubated for 20 mins before [33P]-ATP addition and measured after 2 hrs by filter-b... |
ACS Med Chem Lett 11: 485-490 (2020)
Article DOI: 10.1021/acsmedchemlett.9b00611 BindingDB Entry DOI: 10.7270/Q27084XK |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Mitogen-activated protein kinase kinase kinase 5
(Homo sapiens (Human)) | BDBM50212258
(GS-4997 | Selonsertib)Show SMILES CC(C)n1cnnc1-c1cccc(NC(=O)c2cc(c(C)cc2F)-n2cnc(c2)C2CC2)n1 Show InChI InChI=1S/C24H24FN7O/c1-14(2)32-13-27-30-23(32)19-5-4-6-22(28-19)29-24(33)17-10-21(15(3)9-18(17)25)31-11-20(26-12-31)16-7-8-16/h4-6,9-14,16H,7-8H2,1-3H3,(H,28,29,33) | PDB
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| n/a | n/a | 5.90 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Inhibition of ASK1 (unknown origin) |
Citation and Details
Article DOI: 10.1016/j.ejmech.2020.113114 BindingDB Entry DOI: 10.7270/Q22F7S6K |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Mitogen-activated protein kinase kinase kinase 5
(Homo sapiens (Human)) | BDBM50212258
(GS-4997 | Selonsertib)Show SMILES CC(C)n1cnnc1-c1cccc(NC(=O)c2cc(c(C)cc2F)-n2cnc(c2)C2CC2)n1 Show InChI InChI=1S/C24H24FN7O/c1-14(2)32-13-27-30-23(32)19-5-4-6-22(28-19)29-24(33)17-10-21(15(3)9-18(17)25)31-11-20(26-12-31)16-7-8-16/h4-6,9-14,16H,7-8H2,1-3H3,(H,28,29,33) | PDB
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| n/a | n/a | 5.90 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description Inhibition of human ASK1 using myelin basic protein substrate pre-incubated for 20 mins before [33P]-ATP addition and measured after 2 hrs by filter-... |
J Med Chem 62: 10740-10756 (2019)
Article DOI: 10.1021/acs.jmedchem.9b01206 BindingDB Entry DOI: 10.7270/Q2DF6VH5 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Mitogen-activated protein kinase kinase kinase 5
(Homo sapiens (Human)) | BDBM50212258
(GS-4997 | Selonsertib)Show SMILES CC(C)n1cnnc1-c1cccc(NC(=O)c2cc(c(C)cc2F)-n2cnc(c2)C2CC2)n1 Show InChI InChI=1S/C24H24FN7O/c1-14(2)32-13-27-30-23(32)19-5-4-6-22(28-19)29-24(33)17-10-21(15(3)9-18(17)25)31-11-20(26-12-31)16-7-8-16/h4-6,9-14,16H,7-8H2,1-3H3,(H,28,29,33) | PDB
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| n/a | n/a | 6 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Inhibition of ASK1 (unknown origin) |
Citation and Details
Article DOI: 10.1016/j.bmcl.2017.12.026 BindingDB Entry DOI: 10.7270/Q20K2C51 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Mitogen-activated protein kinase kinase kinase 5
(Homo sapiens (Human)) | BDBM50212258
(GS-4997 | Selonsertib)Show SMILES CC(C)n1cnnc1-c1cccc(NC(=O)c2cc(c(C)cc2F)-n2cnc(c2)C2CC2)n1 Show InChI InChI=1S/C24H24FN7O/c1-14(2)32-13-27-30-23(32)19-5-4-6-22(28-19)29-24(33)17-10-21(15(3)9-18(17)25)31-11-20(26-12-31)16-7-8-16/h4-6,9-14,16H,7-8H2,1-3H3,(H,28,29,33) | PDB
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| n/a | n/a | 13 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Inhibition of human full length recombinant ASK1 using STK-Substrate-3 biotin as substrate in presence of ATP measured after 2 hrs by HTRP kinase ass... |
Citation and Details
Article DOI: 10.1016/j.ejmech.2021.113482 BindingDB Entry DOI: 10.7270/Q29027M4 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Mitogen-activated protein kinase kinase kinase 5
(Homo sapiens (Human)) | BDBM50212258
(GS-4997 | Selonsertib)Show SMILES CC(C)n1cnnc1-c1cccc(NC(=O)c2cc(c(C)cc2F)-n2cnc(c2)C2CC2)n1 Show InChI InChI=1S/C24H24FN7O/c1-14(2)32-13-27-30-23(32)19-5-4-6-22(28-19)29-24(33)17-10-21(15(3)9-18(17)25)31-11-20(26-12-31)16-7-8-16/h4-6,9-14,16H,7-8H2,1-3H3,(H,28,29,33) | PDB
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| n/a | n/a | 20 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description Inhibition of V5 tagged human ASK1 expressed in HEK-293T cells assessed as reduction in T838 autophosphorylation incubated for 1 hr |
J Med Chem 62: 10740-10756 (2019)
Article DOI: 10.1021/acs.jmedchem.9b01206 BindingDB Entry DOI: 10.7270/Q2DF6VH5 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Mitogen-activated protein kinase kinase kinase 5
(Homo sapiens (Human)) | BDBM50212258
(GS-4997 | Selonsertib)Show SMILES CC(C)n1cnnc1-c1cccc(NC(=O)c2cc(c(C)cc2F)-n2cnc(c2)C2CC2)n1 Show InChI InChI=1S/C24H24FN7O/c1-14(2)32-13-27-30-23(32)19-5-4-6-22(28-19)29-24(33)17-10-21(15(3)9-18(17)25)31-11-20(26-12-31)16-7-8-16/h4-6,9-14,16H,7-8H2,1-3H3,(H,28,29,33) | PDB
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| n/a | n/a | 20 | n/a | n/a | n/a | n/a | n/a | n/a |
Biogen
Curated by ChEMBL
| Assay Description Inhibition of V5 tagged human ASK1 expressed in HEK293T cells assessed as reduction in T848 autophosphorylation incubated for 1 hr by MSD assay |
ACS Med Chem Lett 11: 485-490 (2020)
Article DOI: 10.1021/acsmedchemlett.9b00611 BindingDB Entry DOI: 10.7270/Q27084XK |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Mitogen-activated protein kinase kinase kinase 5
(Homo sapiens (Human)) | BDBM50212258
(GS-4997 | Selonsertib)Show SMILES CC(C)n1cnnc1-c1cccc(NC(=O)c2cc(c(C)cc2F)-n2cnc(c2)C2CC2)n1 Show InChI InChI=1S/C24H24FN7O/c1-14(2)32-13-27-30-23(32)19-5-4-6-22(28-19)29-24(33)17-10-21(15(3)9-18(17)25)31-11-20(26-12-31)16-7-8-16/h4-6,9-14,16H,7-8H2,1-3H3,(H,28,29,33) | PDB
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| n/a | n/a | 24 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Inhibition of ASK1 (unknown origin) |
Citation and Details
Article DOI: 10.1016/j.ejmech.2020.112277 BindingDB Entry DOI: 10.7270/Q2GQ72D2 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Mitogen-activated protein kinase kinase kinase 5
(Homo sapiens (Human)) | BDBM50212258
(GS-4997 | Selonsertib)Show SMILES CC(C)n1cnnc1-c1cccc(NC(=O)c2cc(c(C)cc2F)-n2cnc(c2)C2CC2)n1 Show InChI InChI=1S/C24H24FN7O/c1-14(2)32-13-27-30-23(32)19-5-4-6-22(28-19)29-24(33)17-10-21(15(3)9-18(17)25)31-11-20(26-12-31)16-7-8-16/h4-6,9-14,16H,7-8H2,1-3H3,(H,28,29,33) | PDB
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| n/a | n/a | 7.50E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Inhibition of ASK1 in human HEK293 cells transfected with AP1 assessed as inhibition of AP1-induced firefly luciferase activity preincubated for 1 hr... |
Citation and Details
Article DOI: 10.1016/j.ejmech.2021.113482 BindingDB Entry DOI: 10.7270/Q29027M4 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Mitogen-activated protein kinase kinase kinase 5
(Homo sapiens (Human)) | BDBM50212258
(GS-4997 | Selonsertib)Show SMILES CC(C)n1cnnc1-c1cccc(NC(=O)c2cc(c(C)cc2F)-n2cnc(c2)C2CC2)n1 Show InChI InChI=1S/C24H24FN7O/c1-14(2)32-13-27-30-23(32)19-5-4-6-22(28-19)29-24(33)17-10-21(15(3)9-18(17)25)31-11-20(26-12-31)16-7-8-16/h4-6,9-14,16H,7-8H2,1-3H3,(H,28,29,33) | PDB
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| n/a | n/a | n/a | n/a | 2 | n/a | n/a | n/a | n/a |
TBA
| Assay Description Inhibition of ASK1 (unknown origin) by cell based assay |
Citation and Details
Article DOI: 10.1016/j.bmcl.2020.127405 BindingDB Entry DOI: 10.7270/Q2JQ14Q8 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |