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

Summary for 5EI8

DescriptorDual specificity protein kinase TTK, ~{N}-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-(1-methylpyrazol-4-yl)pyrido[3,4-d]pyrimidin-2-amine, DIMETHYL SULFOXIDE, ... (4 entities in total)
Functional Keywordsspindle assembly checkpoint (sac), oncology target pyrido[3, 4-d]pyrimidine based inhibitors selective against mps1, transferase
Biological sourceHomo sapiens (Human)
Total number of polymer chains1
Total molecular weight36762.1
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 (PDB entries with the same primary citation)
DOI: 10.1021/acs.jmedchem.5b01811
MImport into Mendeley
Experimental method

Structure validation

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers 0.277800 8.0%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution
Download full validation reportDownload
PDB entries from 2020-10-28