4DFF
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![BU of 4dff by Molmil](/molmil-images/mine/4dff) | The SAR development of dihydroimidazoisoquinoline derivatives as phosphodiesterase 10A inhibitors for the treatment of schizophrenia | 分子名称: | 8,9-dimethoxy-1-(1,3-thiazol-5-yl)-5,6-dihydroimidazo[5,1-a]isoquinoline, MAGNESIUM ION, ZINC ION, ... | 著者 | Ho, G.D, Seganish, W.M, Bercovici, A, Tulshian, D, Greenlee, W.J, Van Rijn, R, Hruza, A, Xiao, L, Rindgen, D, Mullins, D, Guzzi, M, Zhang, X, Bleichardt, C, Hodgson, R. | 登録日 | 2012-01-23 | 公開日 | 2012-03-14 | 最終更新日 | 2012-04-04 | 実験手法 | X-RAY DIFFRACTION (2.11 Å) | 主引用文献 | The SAR development of dihydroimidazoisoquinoline derivatives as phosphodiesterase 10A inhibitors for the treatment of schizophrenia. Bioorg.Med.Chem.Lett., 22, 2012
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4M2U
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![BU of 4m2u by Molmil](/molmil-images/mine/4m2u) | Carbonic Anhydrase II in complex with Dorzolamide | 分子名称: | (4S-TRANS)-4-(ETHYLAMINO)-5,6-DIHYDRO-6-METHYL-4H-THIENO(2,3-B)THIOPYRAN-2-SULFONAMIDE-7,7-DIOXIDE, Carbonic anhydrase 2, ZINC ION | 著者 | Pinard, M.P, Boone, C.D, Rife, B.D, Supuran, C.T, Mckenna, R. | 登録日 | 2013-08-05 | 公開日 | 2013-11-06 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (1.999 Å) | 主引用文献 | Structural study of interaction between brinzolamide and dorzolamide inhibition of human carbonic anhydrases. Bioorg.Med.Chem., 21, 2013
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2G27
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![BU of 2g27 by Molmil](/molmil-images/mine/2g27) | Ketopiperazine-Based Renin Inhibitors: Optimization of the "C" Ring | 分子名称: | METHYL (6-{[(2R)-1-(4-{3-[(2-METHOXYBENZYL)OXY]PROPOXY}PHENYL)-6-OXOPIPERAZIN-2-YL]METHOXY}-1H-INDOL-1-YL)ACETATE, Renin | 著者 | Holsworth, D.D, Jalaiea, M, Zhanga, E, Mcconnella, P. | 登録日 | 2006-02-15 | 公開日 | 2006-06-13 | 最終更新日 | 2011-07-13 | 実験手法 | X-RAY DIFFRACTION (2.9 Å) | 主引用文献 | Ketopiperazine-Based Renin Inhibitors: Optimization of the "C" Ring BIOORG.MED.CHEM.LETT., 16, 2006
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2G26
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![BU of 2g26 by Molmil](/molmil-images/mine/2g26) | Ketopiperazine-Based Renin Inhibitors: Optimization of the "C" Ring | 分子名称: | (5-{[(2R)-1-(4-{3-[(2-METHOXYBENZYL)OXY]PROPOXY}PHENYL)-6-OXOPIPERAZIN-2-YL]METHOXY}-1H-INDOL-1-YL)ACETIC ACID, Renin | 著者 | Holsworth, D.D, Jalaiea, M, Zhanga, E, Mcconnella, P. | 登録日 | 2006-02-15 | 公開日 | 2006-06-13 | 最終更新日 | 2011-07-13 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | Ketopiperazine-Based Renin Inhibitors: Optimization of the "C" Ring BIOORG.MED.CHEM.LETT., 16, 2006
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4EWO
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![BU of 4ewo by Molmil](/molmil-images/mine/4ewo) | Design and synthesis of potent hydroxyethylamine (hea) bace-1 inhibitors | 分子名称: | Beta-secretase 1, N-[(2S,3R)-4-{[(4S)-2-(2,2-dimethylpropyl)-6,6-dimethyl-4,5,6,7-tetrahydro-2H-indazol-4-yl]amino}-3-hydroxy-1-phenylbutan-2-yl]acetamide | 著者 | Borkakoti, N, Lindberg, J, Derbyshire, D. | 登録日 | 2012-04-27 | 公開日 | 2012-10-31 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Design and synthesis of potent hydroxyethylamine (HEA) BACE-1 inhibitors carrying prime side 4,5,6,7-tetrahydrobenzazole and 4,5,6,7-tetrahydropyridinoazole templates. Bioorg.Med.Chem.Lett., 22, 2012
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3U6J
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![BU of 3u6j by Molmil](/molmil-images/mine/3u6j) | Crystal structure of the VEGFR2 kinase domain in complex with a pyrazolone inhibitor | 分子名称: | N-{4-[(6,7-dimethoxyquinolin-4-yl)oxy]-3-fluorophenyl}-1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-carboxamide, Vascular endothelial growth factor receptor 2 | 著者 | Whittington, D.A, Long, A, Rose, P, Gu, Y, Zhao, H. | 登録日 | 2011-10-12 | 公開日 | 2012-02-22 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (2.15 Å) | 主引用文献 | Structure-based design of novel class II c-Met inhibitors: 1. Identification of pyrazolone-based derivatives. J.Med.Chem., 55, 2012
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3UA8
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3DBF
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![BU of 3dbf by Molmil](/molmil-images/mine/3dbf) | Crystal structure of an activated (Thr->Asp) Polo-like kinase 1 (Plk1) catalytic domain in complex with Compound 562 | 分子名称: | 4-({1-[3-(3-amino-3-oxopropyl)-5-chlorophenyl]-3-methyl-1H-pyrazolo[4,3-c]pyridin-6-yl}amino)-3-methoxy-N-(1-methylpipe ridin-4-yl)benzamide, Polo-like kinase | 著者 | Elling, R.A, Zhu, J, Barr, K.J, Romanowski, M.J. | 登録日 | 2008-05-31 | 公開日 | 2008-10-07 | 最終更新日 | 2023-08-30 | 実験手法 | X-RAY DIFFRACTION (3.2 Å) | 主引用文献 | Design and synthesis of 2-amino-pyrazolopyridines as Polo-like kinase 1 inhibitors. Bioorg.Med.Chem.Lett., 18, 2008
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4GII
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4DJY
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3PMV
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![BU of 3pmv by Molmil](/molmil-images/mine/3pmv) | Ligand-binding domain of GluA2 (flip) ionotropic glutamate receptor in complex with an allosteric modulator | 分子名称: | GLUTAMIC ACID, GLYCEROL, Glutamate receptor 2, ... | 著者 | Maclean, J.K.F, Jamieson, C, Brown, C.I, Campbell, R.A, Gillen, K.J, Gillespie, J, Kazemier, B, Kiczun, M, Lamont, Y, Lyons, A.J, Moir, E.M, Morrow, J.A, Pantling, J, Rankovic, Z, Smith, L. | 登録日 | 2010-11-18 | 公開日 | 2011-01-12 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Structure based evolution of a novel series of positive modulators of the AMPA receptor. Bioorg.Med.Chem.Lett., 21, 2011
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4KNJ
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![BU of 4knj by Molmil](/molmil-images/mine/4knj) | Crystal structure of human carbonic anhydrase isozyme II with 2-Chloro-4-[(pyrimidin-2-ylsulfanyl)acetyl]benzenesulfonamide | 分子名称: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-chloro-4-[(pyrimidin-2-ylsulfanyl)acetyl]benzenesulfonamide, Carbonic anhydrase 2, ... | 著者 | Smirnov, A, Manakova, E, Grazulis, S. | 登録日 | 2013-05-10 | 公開日 | 2013-11-06 | 最終更新日 | 2023-11-08 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Benzenesulfonamides with pyrimidine moiety as inhibitors of human carbonic anhydrases I, II, VI, VII, XII, and XIII Bioorg.Med.Chem., 21, 2013
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4EXG
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![BU of 4exg by Molmil](/molmil-images/mine/4exg) | Design and synthesis of potent hydroxyethylamine (hea) bace-1 inhibitors | 分子名称: | Beta-secretase 1, N-[(2S,3R)-4-{[(4S)-6-(2,2-dimethylpropyl)-2,2-dimethyl-3,4-dihydro-2H-thieno[2,3-b]pyran-4-yl]amino}-3-hydroxy-1-phenylbutan-2-yl]acetamide | 著者 | Borkakoti, N, Lindberg, J, Derbyshire, D. | 登録日 | 2012-04-30 | 公開日 | 2012-10-31 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Design and synthesis of potent hydroxyethylamine (HEA) BACE-1 inhibitors carrying prime side 4,5,6,7-tetrahydrobenzazole and 4,5,6,7-tetrahydropyridinoazole templates. Bioorg.Med.Chem.Lett., 22, 2012
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2POU
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![BU of 2pou by Molmil](/molmil-images/mine/2pou) | The crystal structure of the human carbonic anhydrase II in complex with 4,5-dichloro-benzene-1,3-disulfonamide | 分子名称: | 4,5-DICHLOROBENZENE-1,3-DISULFONAMIDE, Carbonic anhydrase 2, ZINC ION | 著者 | Alterio, V, De Simone, G. | 登録日 | 2007-04-27 | 公開日 | 2007-07-24 | 最終更新日 | 2023-08-30 | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | 主引用文献 | Carbonic anhydrase inhibitors: Inhibition of human, bacterial, and archaeal isozymes with benzene-1,3-disulfonamides-Solution and crystallographic studies. Bioorg.Med.Chem.Lett., 17, 2007
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4IZY
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4ISH
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![BU of 4ish by Molmil](/molmil-images/mine/4ish) | Structure of FACTOR VIIA in complex with the inhibitor BMS-593214 also known as 2'-[(6R,6AR,11BR)-2-CARBAMIMIDOYL-6,6A,7,11B-TETRAHYDRO-5H-INDENO[2,1-C]QUINOLIN-6-YL]-5'-HYDROXY-4'-METHOXYBIPHENYL-4-CARBOXYLIC ACID | 分子名称: | 2'-[(6R,6aR,11bR)-2-carbamimidoyl-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl]-5'-hydroxy-4'-methoxybiphenyl-4-carboxylic acid, CALCIUM ION, Factor VII heavy chain, ... | 著者 | Wei, A. | 登録日 | 2013-01-16 | 公開日 | 2013-03-20 | 実験手法 | X-RAY DIFFRACTION (1.82 Å) | 主引用文献 | Discovery and gram-scale synthesis of BMS-593214, a potent, selective FVIIa inhibitor. Bioorg.Med.Chem.Lett., 23, 2013
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4ISI
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![BU of 4isi by Molmil](/molmil-images/mine/4isi) | Structure of FACTOR VIIA in complex with the inhibitor (6S)-N-(4-CARBAMIMIDOYLBENZYL)-1-CHLORO-3-(CYCLOBUTYLAMINO)-8,8-DIETHYL-4-OXO-4,6,7,8-TETRAHYDROPYRROLO[1,2-A]PYRAZINE-6-CARBOXAMIDE | 分子名称: | (6S)-N-(4-carbamimidoylbenzyl)-1-chloro-3-(cyclobutylamino)-8,8-diethyl-4-oxo-4,6,7,8-tetrahydropyrrolo[1,2-a]pyrazine-6-carboxamide, CALCIUM ION, Factor VII heavy chain, ... | 著者 | Wei, A. | 登録日 | 2013-01-16 | 公開日 | 2013-02-27 | 最終更新日 | 2013-03-06 | 実験手法 | X-RAY DIFFRACTION (1.94 Å) | 主引用文献 | Design and synthesis of bicyclic pyrazinone and pyrimidinone amides as potent TF-FVIIa inhibitors. Bioorg.Med.Chem.Lett., 23, 2013
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2H55
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3BAR
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![BU of 3bar by Molmil](/molmil-images/mine/3bar) | Crystal structure of Plasmodium falciparum orotidine 5'-phosphate decarboxylase covalently modified by 6-azido-UMP | 分子名称: | Orotidine 5'-phosphate decarboxylase, URIDINE-5'-MONOPHOSPHATE | 著者 | Liu, Y, Bello, A.M, Poduch, E, Lau, W, Kotra, L.P, Pai, E.F. | 登録日 | 2007-11-08 | 公開日 | 2008-01-29 | 最終更新日 | 2023-08-30 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Structure-Activity Relationships of C6-Uridine Derivatives Targeting Plasmodia Orotidine Monophosphate Decarboxylase. J.Med.Chem., 51, 2008
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3H8C
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![BU of 3h8c by Molmil](/molmil-images/mine/3h8c) | A combined crystallographic and molecular dynamics study of cathepsin-L retro-binding inhibitors (compound 14) | 分子名称: | Cathepsin L1, N-(biphenyl-4-ylacetyl)-S-methyl-L-cysteinyl-D-arginyl-N-(2-phenylethyl)-L-phenylalaninamide | 著者 | Tulsidas, S.R, Chowdhury, S.F, Kumar, S, Joseph, L, Purisima, E.O, Sivaraman, J. | 登録日 | 2009-04-29 | 公開日 | 2009-10-20 | 最終更新日 | 2014-11-12 | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | 主引用文献 | A Combined Crystallographic and Molecular Dynamics Study of Cathepsin L Retrobinding Inhibitors J.Med.Chem., 2009
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4JIA
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![BU of 4jia by Molmil](/molmil-images/mine/4jia) | JAK2 kinase (JH1 domain) in complex with compound 9 | 分子名称: | 5-(4-methoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl][1,2,4]triazolo[1,5-a]pyridin-2-amine, GLYCEROL, Tyrosine-protein kinase JAK2 | 著者 | Eigenbrot, C, Ultsch, M. | 登録日 | 2013-03-05 | 公開日 | 2013-08-07 | 最終更新日 | 2023-12-06 | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | 主引用文献 | 2-Amino-[1,2,4]triazolo[1,5-a]pyridines as JAK2 inhibitors. Bioorg.Med.Chem.Lett., 23, 2013
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4KAI
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![BU of 4kai by Molmil](/molmil-images/mine/4kai) | HCV NS5B GT1B N316 with GSK5852A | 分子名称: | HCV Polymerase, [4-({[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl](methylsulfonyl)amino}methyl)-2-fluorophenyl]boronic acid | 著者 | Williams, S.P, Kahler, K.M, Shotwell, J.B. | 登録日 | 2013-04-22 | 公開日 | 2013-05-08 | 最終更新日 | 2024-03-13 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | Discovery of a Potent Boronic Acid Derived Inhibitor of the HCV RNA-Dependent RNA Polymerase. J.Med.Chem., 57, 2014
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2POW
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![BU of 2pow by Molmil](/molmil-images/mine/2pow) | The crystal structure of the human carbonic anhydrase II in complex with 4-amino-6-trifluoromethyl-benzene-1,3-disulfonamide | 分子名称: | 4-AMINO-6-(TRIFLUOROMETHYL)BENZENE-1,3-DISULFONAMIDE, Carbonic anhydrase 2, ZINC ION | 著者 | Alterio, V, De Simone, G. | 登録日 | 2007-04-27 | 公開日 | 2007-07-24 | 最終更新日 | 2023-08-30 | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | 主引用文献 | Carbonic anhydrase inhibitors: Inhibition of human, bacterial, and archaeal isozymes with benzene-1,3-disulfonamides-Solution and crystallographic studies. Bioorg.Med.Chem.Lett., 17, 2007
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2WGU
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![BU of 2wgu by Molmil](/molmil-images/mine/2wgu) | Structure of human adenovirus serotype 37 fibre head in complex with a sialic acid derivative, O-Methyl 5-N- methoxycarbonyl -3,5-dideoxy- D-glycero-a-D-galacto-2-nonulopyranosylonic acid | 分子名称: | 3,5-dideoxy-5-[(methoxycarbonyl)amino]-D-glycero-alpha-D-galacto-non-2-ulopyranosonic acid, FIBER PROTEIN, ZINC ION | 著者 | Johansson, S, Nilsson, E, Qian, W, Guilligay, D, Crepin, T, Cusack, S, Arnberg, N, Elofsson, M. | 登録日 | 2009-04-27 | 公開日 | 2009-11-24 | 最終更新日 | 2023-12-13 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Design, Synthesis, and Evaluation of N-Acyl Modified Sialic Acids as Inhibitors of Adenoviruses Causing Epidemic Keratoconjunctivitis. J.Med.Chem., 52, 2009
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3R7X
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