6VRE
Structure of ASK1 bound to BIO-1772961
Summary for 6VRE
| Entry DOI | 10.2210/pdb6vre/pdb |
| Descriptor | Mitogen-activated protein kinase kinase kinase 5, DIMETHYL SULFOXIDE, 3-methoxy-N-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}-1-(pyrazin-2-yl)-1H-pyrazole-4-carboxamide, ... (4 entities in total) |
| Functional Keywords | ask1, kinase domain, transferase |
| Biological source | Homo sapiens (Human) |
| Total number of polymer chains | 2 |
| Total formula weight | 66415.67 |
| Authors | Chodaparambil, J.V.,Marcotte, D.J. (deposition date: 2020-02-07, release date: 2020-05-06, Last modification date: 2023-10-11) |
| Primary citation | Xin, Z.,Himmelbauer, M.K.,Jones, J.H.,Enyedy, I.,Gilfillan, R.,Hesson, T.,King, K.,Marcotte, D.J.,Murugan, P.,Santoro, J.C.,Gonzalez-Lopez de Turiso, F. Discovery of CNS-Penetrant Apoptosis Signal-Regulating Kinase 1 (ASK1) Inhibitors. Acs Med.Chem.Lett., 11:485-490, 2020 Cited by PubMed Abstract: Apoptosis signal-regulating kinase 1 (ASK1) is a key mediator in the apoptotic and inflammatory cellular stress response. To investigate the therapeutic value of modulating this pathway in neurological disease, we have completed medicinal chemistry studies to identify novel CNS-penetrant ASK1 inhibitors starting from peripherally restricted compounds reported in the literature. This effort led to the discovery of , a novel ASK1 inhibitor with good potency (cell IC = 138 nM), low clearance (rat Cl/Cl = 0.36/6.7 L h kg) and good CNS penetration (rat = 0.38). PubMed: 32292554DOI: 10.1021/acsmedchemlett.9b00611 PDB entries with the same primary citation |
| Experimental method | X-RAY DIFFRACTION (2.29 Å) |
Structure validation
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