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Fragment-based discovery of a highly potent, orally bioavailable inhibitor which modulates the phosphorylation and catalytic activity of ERK1/2
Descriptor:	2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{S})-2-oxidanyl-1-phenyl-ethyl]ethanamide, Mitogen-activated protein kinase 1, SULFATE ION
Authors:	O'Reilly, M.
Deposit date:	2018-04-11
Release date:	2018-05-30
Last modified:	2018-06-27
Method:	X-RAY DIFFRACTION (1.94 Å)
Cite:	Fragment-Based Discovery of a Potent, Orally Bioavailable Inhibitor That Modulates the Phosphorylation and Catalytic Activity of ERK1/2. J. Med. Chem., 61, 2018

Fragment-based discovery of a highly potent, orally bioavailable inhibitor which modulates the phosphorylation and catalytic activity of ERK1/2
Descriptor:	2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{R})-1-(3-methoxyphenyl)ethyl]ethanamide, DIMETHYL SULFOXIDE, Mitogen-activated protein kinase 1, ...
Authors:	O'Reilly, M.
Deposit date:	2018-04-25
Release date:	2018-05-30
Last modified:	2018-06-27
Method:	X-RAY DIFFRACTION (1.82 Å)
Cite:	Fragment-Based Discovery of a Potent, Orally Bioavailable Inhibitor That Modulates the Phosphorylation and Catalytic Activity of ERK1/2. J. Med. Chem., 61, 2018

Fragment Derived XIAP inhibitor
Descriptor:	2-[[(2~{R},5~{R})-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2~{H}-pyrrolo[3,2-b]pyridin-1-yl]-2-oxidanylidene-ethyl]-5-methyl-piperazin-2-yl]methyl]-3~{H}-isoindol-1-one, E3 ubiquitin-protein ligase XIAP, SODIUM ION, ...
Authors:	Williams, P.A.
Deposit date:	2018-07-30
Release date:	2018-08-22
Last modified:	2024-05-15
Method:	X-RAY DIFFRACTION (2.03 Å)
Cite:	A Fragment-Derived Clinical Candidate for Antagonism of X-Linked and Cellular Inhibitor of Apoptosis Proteins: 1-(6-[(4-Fluorophenyl)methyl]-5-(hydroxymethyl)-3,3-dimethyl-1 H,2 H,3 H-pyrrolo[3,2- b]pyridin-1-yl)-2-[(2 R,5 R)-5-methyl-2-([(3R)-3-methylmorpholin-4-yl]methyl)piperazin-1-yl]ethan-1-one (ASTX660). J. Med. Chem., 61, 2018

Fragment Derived XIAP inhibitor
Descriptor:	2-[(2~{R},5~{R})-2-[[(3~{R},5~{R})-3,5-dimethylmorpholin-4-yl]methyl]-5-methyl-piperazin-1-yl]-1-[6-[(~{S})-(4-fluorophenyl)-oxidanyl-methyl]-3,3-dimethyl-2~{H}-pyrrolo[3,2-b]pyridin-1-yl]ethanone, E3 ubiquitin-protein ligase XIAP, ZINC ION
Authors:	Williams, P.A.
Deposit date:	2018-07-30
Release date:	2018-08-22
Last modified:	2024-05-15
Method:	X-RAY DIFFRACTION (2.63 Å)
Cite:	A Fragment-Derived Clinical Candidate for Antagonism of X-Linked and Cellular Inhibitor of Apoptosis Proteins: 1-(6-[(4-Fluorophenyl)methyl]-5-(hydroxymethyl)-3,3-dimethyl-1 H,2 H,3 H-pyrrolo[3,2- b]pyridin-1-yl)-2-[(2 R,5 R)-5-methyl-2-([(3R)-3-methylmorpholin-4-yl]methyl)piperazin-1-yl]ethan-1-one (ASTX660). J. Med. Chem., 61, 2018