4C4H

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

Summary for 4C4H

• Entry DOI: 10.2210/pdb4c4h/pdb
• Related: 4C4E 4C4F 4C4G 4C4I 4C4J
• Descriptor: DUAL 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 Keywords: transferase, protein kinase, mitosis, structure-based design
• Biological source: HOMO SAPIENS (HUMAN)
• Total number of polymer chains: 1
• Total formula weight: 36920.61

Authors

Naud, S.,Westwood, I.M.,Faisal, A.,Sheldrake, P.,Bavetsias, V.,Atrash, B.,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.,Eccles, S.A.,Raynaud, F.I.,Linardopoulos, S.,van Montfort, R.,Blagg, J. (deposition date: 2013-09-05, release date: 2013-12-04, Last modification date: 2023-12-20)

• 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; DOI: 10.1021/JM401395S

Experimental method

X-RAY DIFFRACTION (2.8 Å)