3R7Q

Structure-based design of thienobenzoxepin inhibitors of PI3- kinase

Summary for 3R7Q

• Entry DOI: 10.2210/pdb3r7q/pdb
• Related: 3R7R
• Descriptor: Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, N-(2-chlorophenyl)-N-methyl-4H-thieno[3,2-c]chromene-2-carboxamide (2 entities in total)
• Functional Keywords: kinase p110, transferase-transferase inhibitor complex, transferase/transferase inhibitor
• Biological source: Homo sapiens (human)
• Total number of polymer chains: 1
• Total formula weight: 111082.94

Authors

Murray, J.M.,Wiesmann, C. (deposition date: 2011-03-22, release date: 2011-08-03, Last modification date: 2023-09-13)

Primary citation

Staben, S.T.,Siu, M.,Goldsmith, R.,Olivero, A.G.,Do, S.,Burdick, D.J.,Heffron, T.P.,Dotson, J.,Sutherlin, D.P.,Zhu, B.Y.,Tsui, V.,Le, H.,Lee, L.,Lesnick, J.,Lewis, C.,Murray, J.M.,Nonomiya, J.,Pang, J.,Prior, W.W.,Salphati, L.,Rouge, L.,Sampath, D.,Sideris, S.,Wiesmann, C.,Wu, P.
Structure-based design of thienobenzoxepin inhibitors of PI3-kinase.
Bioorg.Med.Chem.Lett., 21:4054-4058, 2011

PubMed Abstract: Starting from thienobenzopyran HTS hit 1, co-crystallization, molecular modeling and metabolic analysis were used to design potent and metabolically stable inhibitors of PI3-kinase. Compound 15 demonstrated PI3K pathway suppression in a mouse MCF7 xenograft model.

PubMed: 21636270
DOI: 10.1016/j.bmcl.2011.04.124

Experimental method

X-RAY DIFFRACTION (2.5 Å)