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5U9D
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DISCOVERY OF A POTENT BTK INHIBITOR WITH A NOVEL BINDING MODE USING PARALLEL SELECTIONS WITH A DNA-ENCODED CHEMICAL LIBRARY
分子名称:Tyrosine-protein kinase BTK, (R)-N-methyl-2-(3-((quinoxalin-6-ylamino)methyl)furan-2-carbonyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide, 1,2-ETHANEDIOL, ...
著者Cuozzo, J.W., Centrella, P.A., Gikunju, D., Habeshian, S., Hupp, C.D., Keefe, A.D., Sigel, E., Soutter, H.H., Thomson, H.A., Zhang, Y., Clark, M.A.
登録日2016-12-16
公開日2017-01-18
最終更新日2017-05-10
実験手法X-RAY DIFFRACTION (1.33 Å)
主引用文献Discovery of a Potent BTK Inhibitor with a Novel Binding Mode by Using Parallel Selections with a DNA-Encoded Chemical Library.
Chembiochem, 18, 2017
4YKN
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PI3K ALPHA LIPID KINASE WITH ACTIVE SITE INHIBITOR
分子名称:Phosphatidylinositol 3-kinase regulatory subunit alpha,Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform fusion protein, 3-(6-methoxypyridin-3-yl)-5-[({4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl}amino)methyl]benzoic acid
著者Elkins, P.A.
登録日2015-03-04
公開日2015-06-17
最終更新日2017-11-22
実験手法X-RAY DIFFRACTION (2.9 Å)
主引用文献Discovery of a Potent Class of PI3K alpha Inhibitors with Unique Binding Mode via Encoded Library Technology (ELT).
Acs Med.Chem.Lett., 6, 2015
3HA6
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CRYSTAL STRUCTURE OF AURORA A IN COMPLEX WITH TPX2 AND COMPOUND 10
分子名称:Serine/threonine-protein kinase 6, Targeting protein for Xklp2, N~2~-(3,4-dimethoxyphenyl)-N~4~-[2-(2-fluorophenyl)ethyl]-N~6~-quinolin-6-yl-1,3,5-triazine-2,4,6-triamine
著者Zhao, B., Clark, M.A.
登録日2009-05-01
公開日2009-08-04
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (2.36 Å)
主引用文献Design, synthesis and selection of DNA-encoded small-molecule libraries.
Nat.Chem.Biol., 5, 2009
3HA8
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THE COMPLEX STRUCTURE OF THE MAP KINASE P38/COMPOUND 14B
分子名称:Mitogen-activated protein kinase 14, N~2~-{4-[6-(3,4-dihydroquinolin-1(2H)-ylcarbonyl)-1H-benzimidazol-1-yl]-6-ethoxy-1,3,5-triazin-2-yl}-3-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-N-methyl-L-alaninamide
著者Zhao, B., Clark, M.A.
登録日2009-05-01
公開日2009-08-04
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (2.48 Å)
主引用文献Design, synthesis and selection of DNA-encoded small-molecule libraries.
Nat.Chem.Biol., 5, 2009
4COD
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ENCODED LIBRARY TECHNOLOGY AS A SOURCE OF HITS FOR THE DISCOVERY AND LEAD OPTIMIZATION OF A POTENT AND SELECTIVE CLASS OF BACTERICIDAL DIRECT INHIBITORS OF MYCOBACTERIUM TUBERCULOSIS INHA
分子名称:ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADH], N-((3R,5S)-1-(benzofuran-3-carbonyl)-5-(ethylcarbamoyl)pyrrolidin-3-yl)-3-ethyl-1-methyl-1H-pyrazole-5-carboxamide, NICOTINAMIDE-ADENINE-DINUCLEOTIDE
著者Encinas, L., OKeefe, H., Neu, M., Convery, M.A., McDowell, W., Mendoza-Losana, A., Pages, L.B., Castro-Pichel, J., Evindar, G.
登録日2014-01-28
公開日2014-02-12
最終更新日2014-06-11
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Encoded Library Technology as a Source of Hits for the Discovery and Lead Optimization of a Potent and Selective Class of Bactericidal Direct Inhibitors of Mycobacterium Tuberculosis Inha.
J.Med.Chem., 57, 2014
5CR5
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X-RAY CRYSTAL STRUCTURE AT 1.61A RESOLUTION OF HUMAN MITOCHONDRIAL BRANCHED CHAIN AMINOTRANSFERASE (BCATM) COMPLEXED WITH A BIPHENYL PYRROLIDINE ETHER COMPOUND AND AN INTERNAL ALDIMINE LINKED PLP COFACTOR.
分子名称:Branched-chain-amino-acid aminotransferase, mitochondrial, PYRIDOXAL-5'-PHOSPHATE, ...
著者Somers, D.O.
登録日2015-07-22
公開日2015-08-12
最終更新日2015-09-02
実験手法X-RAY DIFFRACTION (1.61 Å)
主引用文献Discovery, SAR, and X-ray Binding Mode Study of BCATm Inhibitors from a Novel DNA-Encoded Library.
Acs Med.Chem.Lett., 6, 2015
5KU9
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CRYSTAL STRUCTURE OF MCL1 WITH COMPOUND 1
分子名称:Induced myeloid leukemia cell differentiation protein Mcl-1, SODIUM ION, (3~{S})-3-azanyl-4-(4-bromophenyl)-~{N}-[(3~{S})-1-[2-[[(2~{R})-1-(3,4-dichlorophenyl)-4-(methylamino)-4-oxidanylidene-butan-2-yl]amino]-2-oxidanylidene-ethyl]-2-oxidanylidene-4,5-dihydro-3~{H}-1-benzazepin-3-yl]butanamide
著者Ferguson, A.D.
登録日2016-07-13
公開日2017-01-11
最終更新日2018-01-31
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Structure Based Design of Non-Natural Peptidic Macrocyclic Mcl-1 Inhibitors.
ACS Med Chem Lett, 8, 2017
5MES
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MCL1 FAB COMPLEX IN COMPLEX WITH COMPOUND 29
分子名称:Induced myeloid leukemia cell differentiation protein Mcl-1 homolog,Induced myeloid leukemia cell differentiation protein Mcl-1, Heavy Chain, Light Chain, ...
著者Hargreaves, D.
登録日2016-11-16
公開日2017-01-18
最終更新日2017-03-08
実験手法X-RAY DIFFRACTION (2.24 Å)
主引用文献Structure Based Design of Non-Natural Peptidic Macrocyclic Mcl-1 Inhibitors.
ACS Med Chem Lett, 8, 2017
5MEV
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MCL1 FAB COMPLEX IN COMPLEX WITH COMPOUND 21
分子名称:Induced myeloid leukemia cell differentiation protein Mcl-1 homolog,Induced myeloid leukemia cell differentiation protein Mcl-1, Fab Heavy Chain, Fab Light Chain, ...
著者Hargreaves, D.
登録日2016-11-16
公開日2017-01-18
最終更新日2017-03-08
実験手法X-RAY DIFFRACTION (2.94 Å)
主引用文献Structure Based Design of Non-Natural Peptidic Macrocyclic Mcl-1 Inhibitors
Acs Med.Chem.Lett., 8, 2017