5F4N
Multi-parameter lead optimization to give an oral CHK1 inhibitor clinical candidate: (R)-5-((4-((morpholin-2-ylmethyl)amino)-5-(trifluoromethyl)pyridin-2-yl)amino)pyrazine-2-carbonitrile (CCT245737)
Summary for 5F4N
Entry DOI | 10.2210/pdb5f4n/pdb |
Descriptor | Serine/threonine-protein kinase Chk1, methyl 6-[(5-cyanopyrazin-2-yl)amino]-4-[[(2~{R})-morpholin-2-yl]methylamino]pyridine-3-carboxylate, 1,2-ETHANEDIOL, ... (5 entities in total) |
Functional Keywords | inhibitor dna-damage chk1-potency herg-activity, transferase |
Biological source | Homo sapiens (Human) |
Cellular location | Nucleus: O14757 |
Total number of polymer chains | 1 |
Total formula weight | 32628.46 |
Authors | Collins, I.,Garrett, M.D.,van Montfort, R.,Osborne, J.D.,Matthews, T.P.,McHardy, T.,Proisy, N.,Cheung, K.J.,Lainchbury, M.,Brown, N.,Walton, M.I.,Eve, P.D.,Boxall, K.J.,Hayes, A.,Henley, A.T.,Valenti, M.R.,De Haven Brandon, A.K.,Box, G.,Westwood, I.M.,Jamin, Y.,Robinson, S.P.,Leonard, P.,Reader, J.C.,Aherne, G.W.,Raynaud, F.I.,Eccles, S.A. (deposition date: 2015-12-03, release date: 2016-05-25, Last modification date: 2024-05-08) |
Primary citation | Osborne, J.D.,Matthews, T.P.,McHardy, T.,Proisy, N.,Cheung, K.M.,Lainchbury, M.,Brown, N.,Walton, M.I.,Eve, P.D.,Boxall, K.J.,Hayes, A.,Henley, A.T.,Valenti, M.R.,De Haven Brandon, A.K.,Box, G.,Jamin, Y.,Robinson, S.P.,Westwood, I.M.,van Montfort, R.L.,Leonard, P.M.,Lamers, M.B.,Reader, J.C.,Aherne, G.W.,Raynaud, F.I.,Eccles, S.A.,Garrett, M.D.,Collins, I. Multiparameter Lead Optimization to Give an Oral Checkpoint Kinase 1 (CHK1) Inhibitor Clinical Candidate: (R)-5-((4-((Morpholin-2-ylmethyl)amino)-5-(trifluoromethyl)pyridin-2-yl)amino)pyrazine-2-carbonitrile (CCT245737). J.Med.Chem., 59:5221-5237, 2016 Cited by PubMed: 27167172DOI: 10.1021/acs.jmedchem.5b01938 PDB entries with the same primary citation |
Experimental method | X-RAY DIFFRACTION (1.91 Å) |
Structure validation
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