Structure-based design of orally bioavailable pyrrolopyridine inhibitors of the mitotic kinase MPS1

Summary for 4C4H

Related4C4E 4C4F 4C4G 4C4I 4C4J
DescriptorDUAL SPECIFICITY PROTEIN KINASE TTK, tert-butyl 6-((2-chloro-4-(dimethylcarbamoyl)phenyl)amino)-2-(1-methyl-1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridine-1-carboxylate, 2-(2-(2-(2-(2-(2-ETHOXYETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHANOL, ... (4 entities in total)
Functional Keywordstransferase, protein kinase, mitosis, structure-based design
Biological sourceHOMO SAPIENS (HUMAN)
Total number of polymer chains1
Total molecular weight36920.62
Primary citation
Naud, S.,Westwood, I.M.,Faisal, A.,Sheldrake, P.W.,Bavetsias, V.,Atrash, B.,Cheung, K.J.,Liu, M.,Hayes, A.,Schmitt, J.,Wood, A.,Choi, V.,Boxall, K.,Mak, G.,Gurden, M.,Valenti, M.,De-Haven-Brandon, A.,Henley, A.,Baker, R.,Mcandrew, C.,Matijssen, B.,Burke, R.,Hoelder, S.,Eccles, S.A.,Raynaud, F.I.,Linardopoulos, S.,Van Montfort, R.L.M.,Blagg, J.
Structure-Based Design of Orally Bioavailable 1H-Pyrrolo[3, 2-C]Pyridine Inhibitors of the Mitotic Kinase Monopolar Spindle 1 (Mps1).
J.Med.Chem., 56:10045-, 2013
PubMed: 24256217 (PDB entries with the same primary citation)
DOI: 10.1021/JM401395S
MImport into Mendeley
Experimental method

Structure validation

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers0.260401.9%0.8%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution
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