3R8U
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![BU of 3r8u by Molmil](/molmil-images/mine/3r8u) | CDK2 in complex with inhibitor RC-1-132 | 分子名称: | Cyclin-dependent kinase 2, [4-amino-2-(prop-2-en-1-ylamino)-1,3-thiazol-5-yl](naphthalen-2-yl)methanone | 著者 | Betzi, S, Alam, R, Han, H, Becker, A, Schonbrunn, E. | 登録日 | 2011-03-24 | 公開日 | 2012-10-31 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Development of highly potent and selective diaminothiazole inhibitors of cyclin-dependent kinases. J.Med.Chem., 56, 2013
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3AN3
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![BU of 3an3 by Molmil](/molmil-images/mine/3an3) | Human PPAR gamma ligand binding domain in complex with a gamma selective agonist MO3S | 分子名称: | (2S)-2-benzyl-3-(4-propoxy-3-{[({4-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]phenyl}carbonyl)amino]methyl}phenyl)propanoic acid, Peroxisome proliferator-activated receptor gamma | 著者 | Oyama, T, Ohashi, M, Waku, T, Miyachi, H, Morikawa, K. | 登録日 | 2010-08-30 | 公開日 | 2011-07-27 | 最終更新日 | 2023-11-01 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | Design, Synthesis, and Structural Analysis of Phenylpropanoic Acid-Type PPAR gamma-Selective Agonists: Discovery of Reversed Stereochemistry-Activity Relationship J.Med.Chem., 54, 2011
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3AN4
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![BU of 3an4 by Molmil](/molmil-images/mine/3an4) | Human PPAR gamma ligand binding domain in complex with a gamma selective agonist MO4R | 分子名称: | (2R)-2-benzyl-3-(4-propoxy-3-{[({4-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]phenyl}carbonyl)amino]methyl}phenyl)propanoic acid, Peroxisome proliferator-activated receptor gamma | 著者 | Oyama, T, Ohashi, M, Waku, T, Miyachi, H, Morikawa, K. | 登録日 | 2010-08-30 | 公開日 | 2011-07-27 | 最終更新日 | 2023-11-01 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | Design, Synthesis, and Structural Analysis of Phenylpropanoic Acid-Type PPAR gamma-Selective Agonists: Discovery of Reversed Stereochemistry-Activity Relationship J.Med.Chem., 54, 2011
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4CM6
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![BU of 4cm6 by Molmil](/molmil-images/mine/4cm6) | Crystal structure of pteridine reductase 1 (PTR1) from Trypanosoma brucei in ternary complex with cofactor and inhibitor | 分子名称: | (E)-2-amino-4-oxo-6-styryl-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile, ACETATE ION, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | 著者 | Barrack, K.L, Hunter, W.N. | 登録日 | 2014-01-15 | 公開日 | 2015-01-21 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | 主引用文献 | Structure-Based Design and Synthesis of Antiparasitic Pyrrolopyrimidines Targeting Pteridine Reductase 1. J.Med.Chem., 57, 2014
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2Q1Q
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![BU of 2q1q by Molmil](/molmil-images/mine/2q1q) | Carbonic anhydrase inhibitors. Interaction of the antiepileptic drug sulthiame with twelve mammalian isoforms: kinetic and X-Ray crystallographic studies | 分子名称: | Carbonic anhydrase 2, MERCURY (II) ION, SULTHIAME, ... | 著者 | Temperini, C, Innocenti, A, Mastrolorenzo, A, Scozzafava, A, Supuran, C.T. | 登録日 | 2007-05-25 | 公開日 | 2007-09-11 | 最終更新日 | 2024-02-21 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Carbonic anhydrase inhibitors. Interaction of the antiepileptic drug sulthiame with twelve mammalian isoforms: Kinetic and X-ray crystallographic studies. Bioorg.Med.Chem.Lett., 17, 2007
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3RK5
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![BU of 3rk5 by Molmil](/molmil-images/mine/3rk5) | CDK2 in complex with inhibitor RC-2-72 | 分子名称: | 4-{[4-amino-5-(pyridin-3-ylcarbonyl)-1,3-thiazol-2-yl]amino}benzoic acid, Cyclin-dependent kinase 2 | 著者 | Betzi, S, Alam, R, Han, H, Becker, A, Schonbrunn, E. | 登録日 | 2011-04-17 | 公開日 | 2012-10-31 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Development of highly potent and selective diaminothiazole inhibitors of cyclin-dependent kinases. J.Med.Chem., 56, 2013
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3RPR
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![BU of 3rpr by Molmil](/molmil-images/mine/3rpr) | CDK2 in complex with inhibitor RC-2-49 | 分子名称: | Cyclin-dependent kinase 2, [4-amino-2-(phenylamino)-1,3-thiazol-5-yl][3-(trifluoromethyl)phenyl]methanone | 著者 | Betzi, S, Alam, R, Han, H, Becker, A, Schonbrunn, E. | 登録日 | 2011-04-27 | 公開日 | 2012-10-31 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | 主引用文献 | Development of highly potent and selective diaminothiazole inhibitors of cyclin-dependent kinases. J.Med.Chem., 56, 2013
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3RPY
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![BU of 3rpy by Molmil](/molmil-images/mine/3rpy) | CDK2 in complex with inhibitor RC-2-40 | 分子名称: | 4-amino-2-[(4-sulfamoylphenyl)amino]-1,3-thiazole-5-carboxamide, Cyclin-dependent kinase 2 | 著者 | Betzi, S, Alam, R, Han, H, Becker, A, Schonbrunn, E. | 登録日 | 2011-04-27 | 公開日 | 2012-10-31 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Development of highly potent and selective diaminothiazole inhibitors of cyclin-dependent kinases. J.Med.Chem., 56, 2013
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3WB5
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![BU of 3wb5 by Molmil](/molmil-images/mine/3wb5) | Crystal Structure of beta secetase in complex with (6S)-2-amino-3,6-dimethyl-6-[(1R,2R)-2-phenylcyclopropyl]-3,4,5,6-tetrahydropyrimidin-4-one | 分子名称: | (6S)-2-amino-3,6-dimethyl-6-[(1R,2R)-2-phenylcyclopropyl]-5,6-dihydropyrimidin-4(3H)-one, Beta-secretase 1, DIMETHYL SULFOXIDE, ... | 著者 | Yonezawa, S, Fujiwara, K, Yamamoto, T, Hattori, K, Yamakawa, H, Muto, C, Hosono, M, Tanaka, Y, Nakano, T, Takemoto, H, Arisawa, M, Shuto, S. | 登録日 | 2013-05-13 | 公開日 | 2013-10-02 | 最終更新日 | 2017-11-22 | 実験手法 | X-RAY DIFFRACTION (2.501 Å) | 主引用文献 | Conformational restriction approach to beta-secretase (BACE1) inhibitors III: Effective investigation of the binding mode by combinational use of X-ray analysis, isothermal titration calorimetry and theoretical calculations Bioorg.Med.Chem., 21, 2013
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3R9O
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![BU of 3r9o by Molmil](/molmil-images/mine/3r9o) | CDK2 in complex with inhibitor RC-2-143 | 分子名称: | 4-amino-N-(3,5-difluorophenyl)-2-[(4-sulfamoylphenyl)amino]-1,3-thiazole-5-carboxamide, Cyclin-dependent kinase 2 | 著者 | Betzi, S, Alam, R, Han, H, Becker, A, Schonbrunn, E. | 登録日 | 2011-03-25 | 公開日 | 2012-10-31 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Development of highly potent and selective diaminothiazole inhibitors of cyclin-dependent kinases. J.Med.Chem., 56, 2013
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4A6L
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![BU of 4a6l by Molmil](/molmil-images/mine/4a6l) | beta-tryptase inhibitor | 分子名称: | 1-{3-[1-({5-[(2-fluorophenyl)ethynyl]furan-2-yl}carbonyl)piperidin-4-yl]phenyl}methanamine, TRYPTASE ALPHA/BETA-1 | 著者 | Mathieu, M, Maignan, S. | 登録日 | 2011-11-04 | 公開日 | 2012-01-25 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (2.05 Å) | 主引用文献 | Structure-Based Library Design and the Discovery of a Potent and Selective Mast Cell Beta-Tryptase Inhibitor as an Oral Therapeutic Agent. Bioorg.Med.Chem.Lett., 22, 2012
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3RK9
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![BU of 3rk9 by Molmil](/molmil-images/mine/3rk9) | CDK2 in complex with inhibitor RC-2-74 | 分子名称: | Cyclin-dependent kinase 2, [4-amino-2-(propan-2-ylamino)-1,3-thiazol-5-yl](pyridin-3-yl)methanone | 著者 | Betzi, S, Alam, R, Han, H, Becker, A, Schonbrunn, E. | 登録日 | 2011-04-17 | 公開日 | 2012-10-31 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | 主引用文献 | Development of highly potent and selective diaminothiazole inhibitors of cyclin-dependent kinases. J.Med.Chem., 56, 2013
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4FSL
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3WB4
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![BU of 3wb4 by Molmil](/molmil-images/mine/3wb4) | Crystal Structure of beta secetase in complex with 2-amino-3,6-dimethyl-6-(2-phenylethyl)-3,4,5,6-tetrahydropyrimidin-4-one | 分子名称: | (6R)-2-amino-3,6-dimethyl-6-(2-phenylethyl)-5,6-dihydropyrimidin-4(3H)-one, Beta-secretase 1, GLYCEROL, ... | 著者 | Yonezawa, S, Fujiwara, K, Yamamoto, T, Hattori, K, Yamakawa, H, Muto, C, Hosono, M, Tanaka, Y, Nakano, T, Takemoto, H, Arisawa, M, Shuto, S. | 登録日 | 2013-05-13 | 公開日 | 2013-10-02 | 最終更新日 | 2017-11-22 | 実験手法 | X-RAY DIFFRACTION (2.25 Å) | 主引用文献 | Conformational restriction approach to beta-secretase (BACE1) inhibitors III: Effective investigation of the binding mode by combinational use of X-ray analysis, isothermal titration calorimetry and theoretical calculations Bioorg.Med.Chem., 21, 2013
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3PWY
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![BU of 3pwy by Molmil](/molmil-images/mine/3pwy) | Crystal structure of an extender (SPD28345)-modified human PDK1 complex 2 | 分子名称: | 3-phosphoinositide-dependent protein kinase 1, N-[2-({6-[(2-sulfanylethyl)amino]pyrimidin-4-yl}amino)ethyl]propanamide | 著者 | Elling, R.A, Penny, D.M, Simmons, R.L, Erlanson, D.A, Romanowski, M.J. | 登録日 | 2010-12-09 | 公開日 | 2011-04-20 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (3.5 Å) | 主引用文献 | Discovery of a potent and highly selective PDK1 inhibitor via fragment-based drug discovery. Bioorg.Med.Chem.Lett., 21, 2011
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2G8N
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![BU of 2g8n by Molmil](/molmil-images/mine/2g8n) | Structure of hPNMT with inhibitor 3-Hydroxymethyl-7-(N-4-chlorophenylaminosulfonyl)-THIQ and AdoHcy | 分子名称: | (3R)-N-(4-CHLOROPHENYL)-3-(HYDROXYMETHYL)-1,2,3,4-TETRAHYDROISOQUINOLINE-7-SULFONAMIDE, Phenylethanolamine N-methyltransferase, S-ADENOSYL-L-HOMOCYSTEINE | 著者 | Drinkwater, N, Gee, C.L, Martin, J.L. | 登録日 | 2006-03-02 | 公開日 | 2006-09-12 | 最終更新日 | 2023-10-25 | 実験手法 | X-RAY DIFFRACTION (2.15 Å) | 主引用文献 | Comparison of the Binding of 3-Fluoromethyl-7-sulfonyl-1,2,3,4-tetrahydroisoquinolines with Their Isosteric Sulfonamides to the Active Site of Phenylethanolamine N-Methyltransferase J.Med.Chem., 49, 2006
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4CB5
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![BU of 4cb5 by Molmil](/molmil-images/mine/4cb5) | Structure of Influenza A H5N1 PB2 cap-binding domain with bound cap analogue (compound 8f) | 分子名称: | 9-N-(3-CARBOXY-4-HYDROXYPHENYL)KETOMETHYL-7-N-METHYLGUANINE, CHLORIDE ION, POLYMERASE BASIC SUBUNIT 2 | 著者 | Pautus, S, Sehr, P, Lewis, J, Fortune, A, Wolkerstorfer, A, Szolar, O, Gulligay, D, Lunardi, T, Decout, J.L, Cusack, S. | 登録日 | 2013-10-10 | 公開日 | 2013-10-30 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | 主引用文献 | New 7-Methyl-Guanosine Derivatives Targeting the Influenza Polymerase Pb2 CAP-Binding Domain J.Med.Chem., 56, 2013
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4CB6
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![BU of 4cb6 by Molmil](/molmil-images/mine/4cb6) | Structure of Influenza A H5N1 PB2 cap-binding domain with bound cap analogue (compound 11) | 分子名称: | 2,9-N,N-DI(4-CARBOXYBUTYL)-7-N-METHYLGUANINE, IODIDE ION, POLYMERASE BASIC SUBUNIT 2 | 著者 | Pautus, S, Sehr, P, Lewis, J, Fortune, A, Wolkerstorfer, A, Szolar, O, Gulligay, D, Lunardi, T, Decout, J.L, Cusack, S. | 登録日 | 2013-10-10 | 公開日 | 2013-10-30 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | New 7-Methyl-Guanosine Derivatives Targeting the Influenza Polymerase Pb2 CAP-Binding Domain J.Med.Chem., 56, 2013
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4CB4
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![BU of 4cb4 by Molmil](/molmil-images/mine/4cb4) | Structure of Influenza A H5N1 PB2 cap-binding domain with bound m7GTP | 分子名称: | 7N-METHYL-8-HYDROGUANOSINE-5'-TRIPHOSPHATE, CHLORIDE ION, POLYMERASE BASIC SUBUNIT 2 | 著者 | Pautus, S, Sehr, P, Lewis, J, Fortune, A, Wolkerstorfer, A, Szolar, O, Gulligay, D, Lunardi, T, Decout, J.L, Cusack, S. | 登録日 | 2013-10-10 | 公開日 | 2013-10-30 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | 主引用文献 | New 7-Methyl-Guanosine Derivatives Targeting the Influenza Polymerase Pb2 CAP-Binding Domain J.Med.Chem., 56, 2013
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4BQG
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![BU of 4bqg by Molmil](/molmil-images/mine/4bqg) | structure of HSP90 with an inhibitor bound | 分子名称: | 5-(3,4-dichloro-phenoxy)-benzene-1,3-diol, HSP90AA1 PROTEIN | 著者 | Casale, E, Brasca, M.G, Mantegani, S, Amboldi, N, Bindi, S, Caronni, D, Ceccarelli, W, Colombo, N, DePonti, A, Donati, D, Ermoli, A, Fachin, G, Felder, E.R, Ferguson, R.D, Fiorelli, C, Guanci, M, Isacchi, A, Pesenti, E, Polucci, P, Riceputi, L, Sola, F, Visco, C, Zuccotto, F, Fogliatto, G. | 登録日 | 2013-05-30 | 公開日 | 2013-10-23 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Discovery of Nms-E973 as Novel, Selective and Potent Inhibitor of Heat Shock Protein 90 (Hsp90). Bioorg.Med.Chem., 21, 2013
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4G2L
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![BU of 4g2l by Molmil](/molmil-images/mine/4g2l) | Human PDE9 in complex with selective compound | 分子名称: | 1-cyclopentyl-6-{(1R)-1-[3-(pyrimidin-2-yl)azetidin-1-yl]ethyl}-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one, High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A, MAGNESIUM ION, ... | 著者 | Liu, S. | 登録日 | 2012-07-12 | 公開日 | 2013-05-29 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (3 Å) | 主引用文献 | Application of structure-based drug design and parallel chemistry to identify selective, brain penetrant, in vivo active phosphodiesterase 9A inhibitors. J.Med.Chem., 55, 2012
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6A8G
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![BU of 6a8g by Molmil](/molmil-images/mine/6a8g) | The crystal structure of muPAin-1-IG in complex with muPA-SPD at pH8.5 | 分子名称: | PHOSPHATE ION, Urokinase-type plasminogen activator chain B, muPAin-1-IG | 著者 | Wang, D, Yang, Y.S, Jiang, L.G, Huang, M.D, Li, J.Y, Andreasen, P.A, Xu, P, Chen, Z. | 登録日 | 2018-07-08 | 公開日 | 2019-02-20 | 最終更新日 | 2023-11-22 | 実験手法 | X-RAY DIFFRACTION (2.53 Å) | 主引用文献 | Suppression of Tumor Growth and Metastases by Targeted Intervention in Urokinase Activity with Cyclic Peptides. J.Med.Chem., 62, 2019
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4HLW
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![BU of 4hlw by Molmil](/molmil-images/mine/4hlw) | Targeting the Binding Function 3 (BF3) Site of the Human Androgen Receptor Through Virtual Screening. 2. Development of 2-((2-phenoxyethyl) thio)-1H-benzoimidazole derivatives. | 分子名称: | 2-[(2-phenoxyethyl)sulfanyl]-1H-benzimidazole, Androgen receptor, GLYCEROL, ... | 著者 | Ravi, S.N.M, Leblanc, E, Axerio-Cilies, P, Labriere, C, Frewin, K, Hassona, M.D.H, Lack, N.A, Han, F.Q, Guns, E.S, Young, R, Ban, F, Rennie, P.S, Cherkasov, A. | 登録日 | 2012-10-17 | 公開日 | 2013-01-23 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | 主引用文献 | Targeting the Binding Function 3 (BF3) Site of the Androgen Receptor Through Virtual Screening. 2. Development of 2-((2-phenoxyethyl) thio)-1H-benzimidazole Derivatives. J.Med.Chem., 56, 2013
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6AK2
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![BU of 6ak2 by Molmil](/molmil-images/mine/6ak2) | Crystal structure of the syntenin PDZ1 domain in complex with the peptide inhibitor KSL-128018 | 分子名称: | Syntenin-1, peptide inhibitor KSL-128018 | 著者 | Jin, Z.Y, Park, J.H, Yun, J.H, Haugaard-Kedstrom, L.M, Lee, W.T. | 登録日 | 2018-08-29 | 公開日 | 2019-09-04 | 最終更新日 | 2023-11-22 | 実験手法 | X-RAY DIFFRACTION (1.868 Å) | 主引用文献 | A High-Affinity Peptide Ligand Targeting Syntenin Inhibits Glioblastoma. J.Med.Chem., 64, 2021
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4D2S
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![BU of 4d2s by Molmil](/molmil-images/mine/4d2s) | Human TTK in complex with a Dyrk1B inhibitor | 分子名称: | DUAL SPECIFICITY PROTEIN KINASE TTK, N-{2-methoxy-4-[(1-methylpiperidin-4-yl)oxy]phenyl}-4-(1H-pyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine | 著者 | Debreczeni, J.E, Kettle, J.G, Ballard, P, Bardelle, C, Butterworth, S, Colclough, N, Critchlow, S.E, Fairley, G, Fillery, S, Graham, M.A, Goodwin, L, Guichard, S, Hudson, K, Mahmood, A, Vincent, J, Ward, R.A, Whittaker, D. | 登録日 | 2014-05-12 | 公開日 | 2015-04-22 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | 主引用文献 | Discovery and Optimization of a Novel Series of Dyrk1B Kinase Inhibitors to Explore a Mek Resistance Hypothesis. J.Med.Chem., 58, 2015
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