PDB_ID PUBMED_CID STRUCTURE TITLE DEPOSITION DATE RELEASE DATE AUTHORS CITATION TITLE JOURNAL YEAR VOLUME FIRST PAGE LAST PAGE 5LNY 29701469 HSP90 WITH indazole derivative 2016-08-08 2017-11-29 Schuetz, D.A.,Richter, L.,Amaral, M.,Grandits, M.,Gradler, U.,Musil, D.,Buchstaller, H.P.,Eggenweiler, H.M.,Frech, M.,Ecker, G.F. Ligand Desolvation Steers On-Rate and Impacts Drug Residence Time of Heat Shock Protein 90 (Hsp90) Inhibitors. J. Med. Chem. 2018 61 4397 4411 5LNZ 29701469 HSP90 WITH indazole derivative 2016-08-08 2017-11-29 Schuetz, D.A.,Richter, L.,Amaral, M.,Grandits, M.,Gradler, U.,Musil, D.,Buchstaller, H.P.,Eggenweiler, H.M.,Frech, M.,Ecker, G.F. Ligand Desolvation Steers On-Rate and Impacts Drug Residence Time of Heat Shock Protein 90 (Hsp90) Inhibitors. J. Med. Chem. 2018 61 4397 4411 5LO0 29701469 HSP90 WITH indazole derivative 2016-08-08 2017-11-29 Schuetz, D.A.,Richter, L.,Amaral, M.,Grandits, M.,Gradler, U.,Musil, D.,Buchstaller, H.P.,Eggenweiler, H.M.,Frech, M.,Ecker, G.F. Ligand Desolvation Steers On-Rate and Impacts Drug Residence Time of Heat Shock Protein 90 (Hsp90) Inhibitors. J. Med. Chem. 2018 61 4397 4411 5LO1 29701469 HSP90 WITH indazole derivative 2016-08-08 2017-11-29 Schuetz, D.A.,Richter, L.,Amaral, M.,Grandits, M.,Gradler, U.,Musil, D.,Buchstaller, H.P.,Eggenweiler, H.M.,Frech, M.,Ecker, G.F. Ligand Desolvation Steers On-Rate and Impacts Drug Residence Time of Heat Shock Protein 90 (Hsp90) Inhibitors. J. Med. Chem. 2018 61 4397 4411 5LO5 29768913 HSP90 WITH indole derivative 2016-08-08 2017-11-29 Kokh, D.B.,Amaral, M.,Bomke, J.,Gradler, U.,Musil, D.,Buchstaller, H.P.,Dreyer, M.K.,Frech, M.,Lowinski, M.,Vallee, F.,Bianciotto, M.,Rak, A.,Wade, R.C. Estimation of Drug-Target Residence Times by tau-Random Acceleration Molecular Dynamics Simulations. J Chem Theory Comput 2018 14 3859 3869 5LO6 29768913 HSP90 WITH indazole derivative 2016-08-08 2017-11-29 Kokh, D.B.,Amaral, M.,Bomke, J.,Gradler, U.,Musil, D.,Buchstaller, H.P.,Dreyer, M.K.,Frech, M.,Lowinski, M.,Vallee, F.,Bianciotto, M.,Rak, A.,Wade, R.C. Estimation of Drug-Target Residence Times by tau-Random Acceleration Molecular Dynamics Simulations. J Chem Theory Comput 2018 14 3859 3869 6AY2 29227683 Structure of CathB with covalently linked Compound 28 2017-09-07 2017-12-27 Wei, B.,Gunzner-Toste, J.,Yao, H.,Wang, T.,Wang, J.,Xu, Z.,Chen, J.,Wai, J.,Nonomiya, J.,Tsai, S.P.,Chuh, J.,Kozak, K.R.,Liu, Y.,Yu, S.F.,Lau, J.,Li, G.,Phillips, G.D.,Leipold, D.,Kamath, A.,Su, D.,Xu, K.,Eigenbrot, C.,Steinbacher, S.,Ohri, R.,Raab, H.,Staben, L.R.,Zhao, G.,Flygare, J.A.,Pillow, T.H.,Verma, V.,Masterson, L.A.,Howard, P.W.,Safina, B. Discovery of Peptidomimetic Antibody-Drug Conjugate Linkers with Enhanced Protease Specificity. J. Med. Chem. 2018 61 989 1000 6QJ7 Difluorophenyl diacylhydrazides: Potent inhibitors of Serum- and Glucocorticoid-inducible Kinase 1 (SGK1) 2019-01-23 2020-02-12 Graedler, U. Difluorophenyl diacylhydrazides: Potent inhibitors of Serum- and Glucocorticoid-inducible Kinase 1 (SGK1) To Be Published 0 0 0 0 7KXL 33932711 BTK1 SOAKED WITH COMPOUND 5, Y551 IS SEQUESTERED 2020-12-04 2021-05-19 Qiu, H.,Ali, Z.,Bender, A.,Caldwell, R.,Chen, Y.Y.,Fang, Z.,Gardberg, A.,Glaser, N.,Goettsche, A.,Goutopoulos, A.,Grenningloh, R.,Hanschke, B.,Head, J.,Johnson, T.,Jones, C.,Jones, R.,Kulkarni, S.,Maurer, C.,Morandi, F.,Neagu, C.,Poetzsch, S.,Potnick, J.,Schmidt, R.,Roe, K.,Viacava Follis, A.,Wing, C.,Zhu, X.,Sherer, B. Discovery of potent and selective reversible Bruton's tyrosine kinase inhibitors. Bioorg.Med.Chem. 2021 40 116163 116163 7KXM 33932711 BTK1 SOAKED WITH COMPOUND 5, Y551 IS SEQUESTERED 2020-12-04 2021-05-19 Qiu, H.,Ali, Z.,Bender, A.,Caldwell, R.,Chen, Y.Y.,Fang, Z.,Gardberg, A.,Glaser, N.,Goettsche, A.,Goutopoulos, A.,Grenningloh, R.,Hanschke, B.,Head, J.,Johnson, T.,Jones, C.,Jones, R.,Kulkarni, S.,Maurer, C.,Morandi, F.,Neagu, C.,Poetzsch, S.,Potnick, J.,Schmidt, R.,Roe, K.,Viacava Follis, A.,Wing, C.,Zhu, X.,Sherer, B. Discovery of potent and selective reversible Bruton's tyrosine kinase inhibitors. Bioorg.Med.Chem. 2021 40 116163 116163 7KXN 33932711 BTK1 SOAKED WITH COMPOUND 26 2020-12-04 2021-05-19 Qiu, H.,Ali, Z.,Bender, A.,Caldwell, R.,Chen, Y.Y.,Fang, Z.,Gardberg, A.,Glaser, N.,Goettsche, A.,Goutopoulos, A.,Grenningloh, R.,Hanschke, B.,Head, J.,Johnson, T.,Jones, C.,Jones, R.,Kulkarni, S.,Maurer, C.,Morandi, F.,Neagu, C.,Poetzsch, S.,Potnick, J.,Schmidt, R.,Roe, K.,Viacava Follis, A.,Wing, C.,Zhu, X.,Sherer, B. Discovery of potent and selective reversible Bruton's tyrosine kinase inhibitors. Bioorg.Med.Chem. 2021 40 116163 116163 7KXO 33932711 BTK1 SOAKED WITH COMPOUND 24 2020-12-04 2021-05-19 Qiu, H.,Ali, Z.,Bender, A.,Caldwell, R.,Chen, Y.Y.,Fang, Z.,Gardberg, A.,Glaser, N.,Goettsche, A.,Goutopoulos, A.,Grenningloh, R.,Hanschke, B.,Head, J.,Johnson, T.,Jones, C.,Jones, R.,Kulkarni, S.,Maurer, C.,Morandi, F.,Neagu, C.,Poetzsch, S.,Potnick, J.,Schmidt, R.,Roe, K.,Viacava Follis, A.,Wing, C.,Zhu, X.,Sherer, B. Discovery of potent and selective reversible Bruton's tyrosine kinase inhibitors. Bioorg.Med.Chem. 2021 40 116163 116163 7KXP 33932711 BTK1 SOAKED WITH COMPOUND 25 2020-12-04 2021-05-19 Qiu, H.,Ali, Z.,Bender, A.,Caldwell, R.,Chen, Y.Y.,Fang, Z.,Gardberg, A.,Glaser, N.,Goettsche, A.,Goutopoulos, A.,Grenningloh, R.,Hanschke, B.,Head, J.,Johnson, T.,Jones, C.,Jones, R.,Kulkarni, S.,Maurer, C.,Morandi, F.,Neagu, C.,Poetzsch, S.,Potnick, J.,Schmidt, R.,Roe, K.,Viacava Follis, A.,Wing, C.,Zhu, X.,Sherer, B. Discovery of potent and selective reversible Bruton's tyrosine kinase inhibitors. Bioorg.Med.Chem. 2021 40 116163 116163 7KXQ 33932711 BTK1 SOAKED WITH COMPOUND 30 2020-12-04 2021-05-19 Qiu, H.,Ali, Z.,Bender, A.,Caldwell, R.,Chen, Y.Y.,Fang, Z.,Gardberg, A.,Glaser, N.,Goettsche, A.,Goutopoulos, A.,Grenningloh, R.,Hanschke, B.,Head, J.,Johnson, T.,Jones, C.,Jones, R.,Kulkarni, S.,Maurer, C.,Morandi, F.,Neagu, C.,Poetzsch, S.,Potnick, J.,Schmidt, R.,Roe, K.,Viacava Follis, A.,Wing, C.,Zhu, X.,Sherer, B. Discovery of potent and selective reversible Bruton's tyrosine kinase inhibitors. Bioorg.Med.Chem. 2021 40 116163 116163