4MDS
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![BU of 4mds by Molmil](/molmil-images/mine/4mds) | Discovery of N-(benzo[1,2,3]triazol-1-yl)-N-(benzyl)acetamido)phenyl) carboxamides as severe acute respiratory syndrome coronavirus (SARS-CoV) 3CLpro inhibitors: identification of ML300 and non-covalent nanomolar inhibitors with an induced-fit binding | 分子名称: | 3C-like proteinase, DIMETHYL SULFOXIDE, N-[4-(acetylamino)phenyl]-2-(1H-benzotriazol-1-yl)-N-[(1R)-2-[(2-methylbutan-2-yl)amino]-1-(1-methyl-1H-pyrrol-2-yl)-2-oxoethyl]acetamide | 著者 | Mesecar, A.D, Grum-Tokars, V. | 登録日 | 2013-08-23 | 公開日 | 2013-10-02 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (1.598 Å) | 主引用文献 | Discovery of N-(benzo[1,2,3]triazol-1-yl)-N-(benzyl)acetamido)phenyl) carboxamides as severe acute respiratory syndrome coronavirus (SARS-CoV) 3CLpro inhibitors: Identification of ML300 and noncovalent nanomolar inhibitors with an induced-fit binding. Bioorg.Med.Chem.Lett., 23, 2013
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2YOG
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![BU of 2yog by Molmil](/molmil-images/mine/2yog) | Plasmodium falciparum thymidylate kinase in complex with a (thio)urea- alpha-deoxythymidine inhibitor | 分子名称: | 1-[4-chloranyl-3-(trifluoromethyl)phenyl]-3-[[(2R,3S)-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxol an-2-yl]methyl]thiourea, THYMIDYLATE KINASE | 著者 | Huaqing, C, Carrero-Lerida, J, Silva, A.P.G, Whittingham, J.L, Brannigan, J.A, Ruiz-Perez, L.M, Read, K.D, Wilson, K.S, Gonzalez-Pacanowska, D, Gilbert, I.H. | 登録日 | 2012-10-24 | 公開日 | 2013-07-24 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | 主引用文献 | Synthesis and Evaluation of Alpha-Thymidine Analogues as Novel Antimalarials. J.Med.Chem., 55, 2012
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2YE6
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2G00
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![BU of 2g00 by Molmil](/molmil-images/mine/2g00) | Factor Xa in complex with the inhibitor 3-(6-(2'-((dimethylamino)methyl)-4-biphenylyl)-7-oxo-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridin-1-yl)benzamide | 分子名称: | 3-[6-{2'-[(DIMETHYLAMINO)METHYL]BIPHENYL-4-YL}-7-OXO-3-(TRIFLUOROMETHYL)-4,5,6,7-TETRAHYDRO-1H-PYRAZOLO[3,4-C]PYRIDIN-1-YL]BENZAMIDE, Coagulation factor X | 著者 | Alexander, R.S. | 登録日 | 2006-02-10 | 公開日 | 2006-10-03 | 最終更新日 | 2017-10-18 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | Discovery of potent, efficacious, and orally bioavailable inhibitors of blood coagulation factor Xa with neutral P1 moieties. Bioorg.Med.Chem.Lett., 16, 2006
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2YEJ
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![BU of 2yej by Molmil](/molmil-images/mine/2yej) | HSP90 inhibitors and drugs from fragment and virtual screening | 分子名称: | 4-METHYL-6-(METHYLSULFANYL)-1,3,5-TRIAZIN-2-AMINE, HEAT SHOCK PROTEIN HSP 90-ALPHA, MAGNESIUM ION, ... | 著者 | Roughley, S.D, Hubbard, R.E, Baker, L.M. | 登録日 | 2011-03-25 | 公開日 | 2011-06-15 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | How Well Can Fragments Explore Accessed Chemical Space? a Case Study from Heat Shock Protein 90. J.Med.Chem., 54, 2011
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3NC4
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3KC0
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![BU of 3kc0 by Molmil](/molmil-images/mine/3kc0) | Crystal structure of human liver FBPase in complex with tricyclic inhibitor 10b | 分子名称: | Fructose-1,6-bisphosphatase 1, [(8H-indeno[1,2-d][1,3]thiazol-4-yloxy)methyl]phosphonic acid | 著者 | Takahashi, M, Sone, J, Hanzawa, H. | 登録日 | 2009-10-20 | 公開日 | 2010-02-02 | 最終更新日 | 2023-11-01 | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | 主引用文献 | Structure-based drug design of tricyclic 8H-indeno[1,2-d][1,3]thiazoles as potent FBPase inhibitors. Bioorg.Med.Chem.Lett., 20, 2010
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3KCK
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![BU of 3kck by Molmil](/molmil-images/mine/3kck) | A Novel Chemotype of Kinase Inhibitors | 分子名称: | 3-chloro-4-(4H-3,4,7-triazadibenzo[cd,f]azulen-6-yl)phenol, Tyrosine-protein kinase JAK2 | 著者 | Zuccola, H.J, Wang, T, Ledeboer, M.W. | 登録日 | 2009-10-21 | 公開日 | 2009-11-24 | 最終更新日 | 2011-07-13 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | A novel chemotype of kinase inhibitors: Discovery of 3,4-ring fused 7-azaindoles and deazapurines as potent JAK2 inhibitors. Bioorg.Med.Chem.Lett., 20, 2010
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3PO1
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![BU of 3po1 by Molmil](/molmil-images/mine/3po1) | Thrombin in complex with Benzothiazole Guanidine | 分子名称: | ACETATE ION, SODIUM ION, Thrombin heavy chain, ... | 著者 | Xue, Y. | 登録日 | 2010-11-21 | 公開日 | 2011-11-23 | 最終更新日 | 2012-07-25 | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | 主引用文献 | Discovery of benzothiazole guanidines as novel inhibitors of thrombin and trypsin IV. Bioorg.Med.Chem.Lett., 22, 2012
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3PPJ
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![BU of 3ppj by Molmil](/molmil-images/mine/3ppj) | Human B-Raf Kinase in Complex with a Furopyridine Inhibitor | 分子名称: | Serine/threonine-protein kinase B-raf, methyl 3-{[(5S)-1-(hydroxyamino)-5H-inden-5-yl]amino}furo[2,3-c]pyridine-2-carboxylate | 著者 | Voegtli, W.C, Vigers, G.P.A, Morales, T, Brandhuber, B.J. | 登録日 | 2010-11-24 | 公開日 | 2011-02-02 | 最終更新日 | 2024-02-21 | 実験手法 | X-RAY DIFFRACTION (3.7 Å) | 主引用文献 | Non-oxime inhibitors of B-Raf(V600E) kinase. Bioorg.Med.Chem.Lett., 21, 2011
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2YDI
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![BU of 2ydi by Molmil](/molmil-images/mine/2ydi) | Discovery of Checkpoint Kinase Inhibitor AZD7762 by Structure Based Design and Optimization of Thiophene Carboxamide Ureas | 分子名称: | 5-[4-(2-DIMETHYLAMINOETHYLOXY)PHENYL]-2-UREIDO-THIOPHENE-3-CARBOXAMIDE, SERINE/THREONINE-PROTEIN KINASE CHK1, SULFATE ION | 著者 | Read, J.A, Breed, J, Haye, H, McCall, E, Rowsell, S, Vallentine, A, White, A. | 登録日 | 2011-03-21 | 公開日 | 2012-04-04 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | 主引用文献 | Discovery of Checkpoint Kinase Inhibitor (S)-5-(3-Fluorophenyl)-N-(Piperidin-3-Yl)-3-Ureidothiophene-2-Carboxamide (Azd7762) by Structure-Based Design and Optimization of Thiophenecarboxamide Ureas. J.Med.Chem., 55, 2012
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2Z4V
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![BU of 2z4v by Molmil](/molmil-images/mine/2z4v) | S. cerevisiae geranylgeranyl pyrophosphate synthase in complex with magnesium and GGPP (inhibitory site) | 分子名称: | GERANYLGERANYL DIPHOSPHATE, Geranylgeranyl pyrophosphate synthetase, MAGNESIUM ION | 著者 | Chen, C.K.-M, Guo, R.T, Hudock, M, Cao, R, Oldfield, E, Wang, A.H.-J. | 登録日 | 2007-06-26 | 公開日 | 2008-07-01 | 最終更新日 | 2023-11-01 | 実験手法 | X-RAY DIFFRACTION (1.86 Å) | 主引用文献 | Inhibition of geranylgeranyl diphosphate synthase by bisphosphonates: a crystallographic and computational investigation J.Med.Chem., 51, 2008
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2Z78
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![BU of 2z78 by Molmil](/molmil-images/mine/2z78) | S. cerevisiae geranylgeranyl pyrophosphate synthase in complex with BPH-806 | 分子名称: | 3-(decyloxy)-5-(3,5-difluorophenyl)-1-(2,2-diphosphonoethyl)pyridinium, Geranylgeranyl pyrophosphate synthetase | 著者 | Chen, C.K.-M, Guo, R.T, Hudock, M, Cao, R, Oldfield, E, Wang, A.H.-J. | 登録日 | 2007-08-16 | 公開日 | 2008-07-08 | 最終更新日 | 2023-11-01 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | Inhibition of geranylgeranyl diphosphate synthase by bisphosphonates: a crystallographic and computational investigation J.Med.Chem., 51, 2008
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3PSB
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![BU of 3psb by Molmil](/molmil-images/mine/3psb) | Furo[2,3-c]pyridine-based Indanone Oximes as Potent and Selective B-Raf Inhibitors | 分子名称: | B-RAF PROTO-ONCOGENE SERINE/THREONINE-PROTEIN KINASE, ethyl 3-{[1-(hydroxyamino)-2H-inden-5-yl]amino}thieno[2,3-c]pyridine-2-carboxylate | 著者 | Morales, T, Vigers, G.P.A, Brandhuber, B.J. | 登録日 | 2010-12-01 | 公開日 | 2011-01-19 | 最終更新日 | 2023-09-06 | 実験手法 | X-RAY DIFFRACTION (3.4 Å) | 主引用文献 | The Discovery of furo[2,3-c]pyridine-based indanone oximes as potent and selective B-Raf inhibitors. Bioorg.Med.Chem.Lett., 21, 2011
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2Z52
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![BU of 2z52 by Molmil](/molmil-images/mine/2z52) | S. cerevisiae geranylgeranyl pyrophosphate synthase in complex with magnesium and BPH-23 | 分子名称: | (1-HYDROXYDODECANE-1,1-DIYL)BIS(PHOSPHONIC ACID), Geranylgeranyl pyrophosphate synthetase, MAGNESIUM ION | 著者 | Guo, R.T, Chen, C.K.-M, Hudock, M, Cao, R, Oldfield, E, Wang, A.H.-J. | 登録日 | 2007-06-26 | 公開日 | 2008-07-01 | 最終更新日 | 2023-11-01 | 実験手法 | X-RAY DIFFRACTION (2.13 Å) | 主引用文献 | Inhibition of geranylgeranyl diphosphate synthase by bisphosphonates: a crystallographic and computational investigation J.Med.Chem., 51, 2008
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3QTF
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![BU of 3qtf by Molmil](/molmil-images/mine/3qtf) | Design and SAR of macrocyclic Hsp90 inhibitors with increased metabolic stability and potent cell-proliferation activity | 分子名称: | (6S)-6,15,15,18-tetramethyl-17-oxo-2,3,4,5,6,7,14,15,16,17-decahydro-1H-8,12-(metheno)[1,4,9]triazacyclotetradecino[9,8-a]indole-9-carboxamide, DIMETHYL SULFOXIDE, Heat shock protein HSP 90-alpha | 著者 | Zapf, C.W, Bloom, J.D, McBean, J.L, Dushin, R.G, Nittoli, T, Ingalls, C, Sutherland, A.G, Sonye, J.P, Eid, C.N, Golas, J, Liu, H, Boschelli, F, Hu, Y, Vogan, E.M, Levin, J.I. | 登録日 | 2011-02-22 | 公開日 | 2011-04-06 | 最終更新日 | 2024-02-21 | 実験手法 | X-RAY DIFFRACTION (1.5703 Å) | 主引用文献 | Design and SAR of macrocyclic Hsp90 inhibitors with increased metabolic stability and potent cell-proliferation activity. Bioorg.Med.Chem.Lett., 21, 2011
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5SY3
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![BU of 5sy3 by Molmil](/molmil-images/mine/5sy3) | Structure-based design of a new series of N-piperidin-3-ylpyrimidine-5-carboxamides as renin inhibitors | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, DI(HYDROXYETHYL)ETHER, ... | 著者 | Snell, G.P, Behnke, C.A, Okada, K, Hideyuki, O, Sang, B.C, Lane, W. | 登録日 | 2016-08-10 | 公開日 | 2016-11-02 | 最終更新日 | 2020-07-29 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | Structure-based design of a new series of N-(piperidin-3-yl)pyrimidine-5-carboxamides as renin inhibitors. Bioorg.Med.Chem., 24, 2016
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2Z50
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![BU of 2z50 by Molmil](/molmil-images/mine/2z50) | S. cerevisiae geranylgeranyl pyrophosphate synthase in complex with BPH-28 | 分子名称: | (1-HYDROXYHEPTANE-1,1-DIYL)BIS(PHOSPHONIC ACID), Geranylgeranyl pyrophosphate synthetase | 著者 | Guo, R.T, Chen, C.K.-M, Hudock, M, Cao, R, Oldfield, E, Wang, A.H.-J. | 登録日 | 2007-06-26 | 公開日 | 2008-07-01 | 最終更新日 | 2023-11-01 | 実験手法 | X-RAY DIFFRACTION (2.01 Å) | 主引用文献 | Inhibition of geranylgeranyl diphosphate synthase by bisphosphonates: a crystallographic and computational investigation J.Med.Chem., 51, 2008
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3KBZ
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![BU of 3kbz by Molmil](/molmil-images/mine/3kbz) | Crystal structure of human liver FBPase in complex with tricyclic inhibitor 6 | 分子名称: | Fructose-1,6-bisphosphatase 1, {[(2-amino-8H-indeno[1,2-d][1,3]thiazol-4-yl)oxy]methyl}phosphonic acid | 著者 | Takahashi, M, Sone, J, Hanzawa, H. | 登録日 | 2009-10-20 | 公開日 | 2010-02-02 | 最終更新日 | 2023-11-01 | 実験手法 | X-RAY DIFFRACTION (2.45 Å) | 主引用文献 | Structure-based drug design of tricyclic 8H-indeno[1,2-d][1,3]thiazoles as potent FBPase inhibitors. Bioorg.Med.Chem.Lett., 20, 2010
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3KC1
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![BU of 3kc1 by Molmil](/molmil-images/mine/3kc1) | Crystal structure of human liver FBPase in complex with tricyclic inhibitor 19a | 分子名称: | Fructose-1,6-bisphosphatase 1, {[(7-carbamoyl-8H-indeno[1,2-d][1,3]thiazol-4-yl)oxy]methyl}phosphonic acid | 著者 | Takahashi, M, Sone, J, Hanzawa, H. | 登録日 | 2009-10-20 | 公開日 | 2010-02-02 | 最終更新日 | 2023-11-01 | 実験手法 | X-RAY DIFFRACTION (2.25 Å) | 主引用文献 | Structure-based drug design of tricyclic 8H-indeno[1,2-d][1,3]thiazoles as potent FBPase inhibitors. Bioorg.Med.Chem.Lett., 20, 2010
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3U6I
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3KME
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![BU of 3kme by Molmil](/molmil-images/mine/3kme) | Crystal structure of catalytic domain of TACE with phenyl-pyrrolidinyl-tartrate inhibitor | 分子名称: | (2R,3R)-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]-N-(thiophen-2-ylmethyl)butanamide, ISOPROPYL ALCOHOL, N-{(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl}-3-methyl-L-valyl-N-(2-aminoethyl)-L-alaninamide, ... | 著者 | Orth, P. | 登録日 | 2009-11-10 | 公開日 | 2009-12-22 | 最終更新日 | 2023-09-06 | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | 主引用文献 | The discovery of novel tartrate-based TNF-alpha converting enzyme (TACE) inhibitors. Bioorg.Med.Chem.Lett., 20, 2009
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3TTI
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![BU of 3tti by Molmil](/molmil-images/mine/3tti) | Crystal Structure of JNK3 complexed with CC-930, an orally active anti-fibrotic JNK inhibitor | 分子名称: | GLYCEROL, Mitogen-activated protein kinase 10, trans-4-({9-[(3S)-tetrahydrofuran-3-yl]-8-[(2,4,6-trifluorophenyl)amino]-9H-purin-2-yl}amino)cyclohexanol | 著者 | Plantevin-Krenitsky, V, Nadolny, L, Delgado, M, Ayala, L, Clareen, S, Hilgraf, R, Albers, R, Hegde, S, D'Sidocky, N, Sapienza, J, Wright, J, McCarrick, M, Bahmanyar, S, Chamberlain, P, Delker, S.L, Muir, J, Giegel, D, Xu, L, Celeridad, M, Lachowitzer, J, Bennett, B, Moghaddam, M, Khatsenko, O, Katz, J, Fan, R, Bai, A, Tang, Y, Shirley, M.A, Benish, B, Bodine, T, Blease, K, Raymon, H, Cathers, B.E, Satoh, Y. | 登録日 | 2011-09-14 | 公開日 | 2012-02-01 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | Discovery of CC-930, an orally active anti-fibrotic JNK inhibitor. Bioorg.Med.Chem.Lett., 22, 2012
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3H5U
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![BU of 3h5u by Molmil](/molmil-images/mine/3h5u) | Hepatitis C virus polymerase NS5B with saccharin inhibitor 1 | 分子名称: | N-({3-[(5S)-5-tert-butyl-1-(4-fluorobenzyl)-4-hydroxy-2-oxo-2,5-dihydro-1H-pyrrol-3-yl]-1,1-dioxido-1,2-benzisothiazol-7-yl}methyl)methanesulfonamide, RNA-directed RNA polymerase | 著者 | Harris, S.F, Ghate, M. | 登録日 | 2009-04-22 | 公開日 | 2009-09-08 | 最終更新日 | 2024-02-21 | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | 主引用文献 | Non-nucleoside inhibitors of HCV polymerase NS5B. Part 4: structure-based design, synthesis, and biological evaluation of benzo[d]isothiazole-1,1-dioxides Bioorg.Med.Chem.Lett., 19, 2009
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3QNW
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![BU of 3qnw by Molmil](/molmil-images/mine/3qnw) | Caspase-6 in complex with Z-VAD-FMK inhibitor | 分子名称: | Caspase-6, Z-VAD-FMK | 著者 | Mueller, I, Lamers, M, Ritchie, A, Park, H, Dominguez, C, Munoz, I, Maillard, M, Kiselyov, A. | 登録日 | 2011-02-09 | 公開日 | 2011-09-21 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (2.65 Å) | 主引用文献 | Structure of human caspase-6 in complex with Z-VAD-FMK: New peptide binding mode observed for the non-canonical caspase conformation. Bioorg.Med.Chem.Lett., 21, 2011
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