5EH0

Rapid Discovery of Pyrido[3,4-d]pyrimidine Inhibitors of Monopolar Spindle kinase 1 (MPS1) Using a Structure-Based Hydridization Approach

Summary for 5EH0

• Entry DOI: 10.2210/pdb5eh0/pdb
• Descriptor: Dual specificity protein kinase TTK, N2-(2-Methoxy-4-(1-methyl-1H-pyrazol-4-yl)phenyl)-N8-neopentylpyrido[3,4-d]pyrimidine-2,8-diamine, DIMETHYL SULFOXIDE, ... (4 entities in total)
• Functional Keywords: spindle assembly checkpoint (sac), oncology target pyrido[3, 4-d]pyrimidine based inhibitors selective against mps1, transferase
• Biological source: Homo sapiens (Human)
• Total number of polymer chains: 1
• Total formula weight: 32740.72

Authors

Innocenti, P.,Woodward, H.L.,Solanki, S.,Naud, N.,Westwood, I.M.,Cronin, N.,Hayes, A.,Roberts, J.,Henley, A.T.,Baker, R.,Faisal, A.,Mak, G.,Box, G.,Valenti, M.,De Haven Brandon, A.,O'Fee, L.,Saville, J.,Schmitt, J.,Burke, R.,van Montfort, R.L.M.,Raymaud, F.I.,Eccles, S.A.,Linardopoulos, S.,Blagg, J.,Hoelder, S. (deposition date: 2015-10-27, release date: 2016-04-20, Last modification date: 2019-07-10)

• Primary citation: Innocenti, P.,Woodward, H.L.,Solanki, S.,Naud, S.,Westwood, I.M.,Cronin, N.,Hayes, A.,Roberts, J.,Henley, A.T.,Baker, R.,Faisal, A.,Mak, G.W.,Box, G.,Valenti, M.,De Haven Brandon, A.,O'Fee, L.,Saville, H.,Schmitt, J.,Matijssen, B.,Burke, R.,van Montfort, R.L.,Raynaud, F.I.,Eccles, S.A.,Linardopoulos, S.,Blagg, J.,Hoelder, S.; Rapid Discovery of Pyrido[3,4-d]pyrimidine Inhibitors of Monopolar Spindle Kinase 1 (MPS1) Using a Structure-Based Hybridization Approach.; J.Med.Chem., 59:3671-3688, 2016; PubMed: 27055065; DOI: 10.1021/acs.jmedchem.5b01811

Experimental method

X-RAY DIFFRACTION (2.18 Å)