1G37
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![BU of 1g37 by Molmil](/molmil-images/mine/1g37) | CRYSTAL STRUCTURE OF HUMAN ALPHA-THROMBIN COMPLEXED WITH BCH-10556 AND EXOSITE-DIRECTED PEPTIDE | 分子名称: | 3-(4-AMINO-CYCLOHEXYL)-2-HYDROXY-3-[(4-OXO-2-PHENYLMETHANESULFONYL-1,2,3,4-TETRAHYDRO-PYRROLO[1,2-A]PYRAZINE-6-CARBONYL)-AMINO]-PROPIONIC ACID BUTYL ESTER, ALPHA THROMBIN, THROMBIN NONAPEPTIDE INHIBITOR | 著者 | Bachand, B, Tarazi, M, St-Denis, Y, Edmunds, J.J, Winocour, P.D, Leblond, L, Siddiqui, M.A. | 登録日 | 2000-10-23 | 公開日 | 2001-04-21 | 最終更新日 | 2023-08-09 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Potent and selective bicyclic lactam inhibitors of thrombin. Part 4: transition state inhibitors. Bioorg.Med.Chem.Lett., 11, 2001
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1JWT
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![BU of 1jwt by Molmil](/molmil-images/mine/1jwt) | CRYSTAL STRUCTURE OF THROMBIN IN COMPLEX WITH A NOVEL BICYCLIC LACTAM INHIBITOR | 分子名称: | 4-OXO-2-PHENYLMETHANESULFONYL-OCTAHYDRO-PYRROLO[1,2-A]PYRAZINE-6-CARBOXYLIC ACID [1-(N-HYDROXYCARBAMIMIDOYL)-PIPERIDIN-4-YLMETHYL]-AMIDE, Prothrombin | 著者 | Levesque, S, St-Denis, Y, Bachand, B, Preville, P, Leblond, L, Winocour, P.D, Edmunds, J.J, Rubin, J.R, Siddiqui, M.A. | 登録日 | 2001-09-05 | 公開日 | 2002-02-27 | 最終更新日 | 2017-10-04 | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | 主引用文献 | Novel bicyclic lactam inhibitors of thrombin: potency and selectivity optimization through P1 residues. Bioorg.Med.Chem.Lett., 11, 2001
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2BKT
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![BU of 2bkt by Molmil](/molmil-images/mine/2bkt) | crystal structure of renin-pf00257567 complex | 分子名称: | 1-{4-[3-(2-METHOXY-BENZYLOXY)-PROPOXY]-PHENYL}-6-(1,2,,3,4-TETRAHYDRO-QUINOLIN-7-YLOXYMETHYL)-PIPERAZIN-2-ONE, RENIN | 著者 | Powell, N.A, Clay, E.H, Holsworth, D.D, Edmunds, J.J, Bryant, J.W, Ryan, J.M, Jalaie, M, Zhang, E. | 登録日 | 2005-02-18 | 公開日 | 2006-04-05 | 最終更新日 | 2011-07-13 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | Equipotent Activity in Both Enantiomers of a Series of Ketopiperazine-Based Renin Inhibitors Bioorg.Med.Chem.Lett., 15, 2005
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2BKS
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![BU of 2bks by Molmil](/molmil-images/mine/2bks) | crystal structure of Renin-PF00074777 complex | 分子名称: | (6R)-6-({[1-(3-HYDROXYPROPYL)-1,7-DIHYDROQUINOLIN-7-YL]OXY}METHYL)-1-(4-{3-[(2-METHOXYBENZYL)OXY]PROPOXY}PHENYL)PIPERAZIN-2-ONE, Renin | 著者 | Powell, N.A, Clay, E.H, Holsworth, D.D, Edmunds, J.J, Bryant, J.W, Ryan, J.M, Jalaie, M, Zhang, E. | 登録日 | 2005-02-18 | 公開日 | 2006-04-05 | 最終更新日 | 2021-07-21 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | Equipotent Activity in Both Enantiomers of a Series of Ketopiperazine-Based Renin Inhibitors Bioorg.Med.Chem.Lett., 15, 2005
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2G20
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![BU of 2g20 by Molmil](/molmil-images/mine/2g20) | Ketopiperazine-Based Renin Inhibitors: Optimization of the C Ring | 分子名称: | N-(MORPHOLIN-4-YLSULFONYL)-L-PHENYLALANYL-3-(2-AMINO-1,3-THIAZOL-4-YL)-N-{(1R,2R,3S)-1-[(1R)-CYCLOHEX-3-EN-1-YLMETHYL]-2,3-DIHYDROXY-5-METHYLHEXYL}-L-ALANINAMIDE, Renin | 著者 | Holsworth, D.D, Jalaiea, M, Zhanga, E, Mcconnella, P. | 登録日 | 2006-02-15 | 公開日 | 2006-06-20 | 最終更新日 | 2011-07-13 | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | 主引用文献 | Ketopiperazine-based renin inhibitors: optimization of the Bioorg.Med.Chem.Lett., 16, 2006
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2W3K
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![BU of 2w3k by Molmil](/molmil-images/mine/2w3k) | Crystal Structure of FXa in complex with 4,4-disubstituted pyrrolidine-1,2-dicarboxamide inhibitor 1 | 分子名称: | (2R,4S)-N^1^-(4-chlorophenyl)-N^2^-[2-fluoro-4-(2-oxopyridin-1(2H)-yl)phenyl]-4-hydroxy-4-phenylpyrrolidine-1,2-dicarboxamide, CALCIUM ION, COAGULATION FACTOR X, ... | 著者 | Zhang, E, Mochalkin, I, Casimiro-Garcia, A, Van Huis, C.A. | 登録日 | 2008-11-12 | 公開日 | 2009-04-07 | 最終更新日 | 2023-12-13 | 実験手法 | X-RAY DIFFRACTION (2.05 Å) | 主引用文献 | Exploration of 4,4-Disubstituted Pyrrolidine-1,2-Dicarboxamides as Potent, Orally Active Factor Xa Inhibitors with Extended Duration of Action. Bioorg.Med.Chem., 17, 2009
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2W3I
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![BU of 2w3i by Molmil](/molmil-images/mine/2w3i) | Crystal Structure of FXa in complex with 4,4-disubstituted pyrrolidine-1,2-dicarboxamide inhibitor 2 | 分子名称: | (2R,4S)-N^1^-(4-chlorophenyl)-4-(2,4-difluorophenyl)-4-hydroxy-N^2^-(2-oxo-2H-1,3'-bipyridin-6'-yl)pyrrolidine-1,2-dicarboxamide, CALCIUM ION, COAGULATION FACTOR X, ... | 著者 | Zhang, E, Mochalkin, I, Casimiro-Garcia, A, Van Huis, C.A. | 登録日 | 2008-11-12 | 公開日 | 2009-04-07 | 最終更新日 | 2023-12-13 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Exploration of 4,4-Disubstituted Pyrrolidine-1,2-Dicarboxamides as Potent, Orally Active Factor Xa Inhibitors with Extended Duration of Action. Bioorg.Med.Chem., 17, 2009
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2AEI
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![BU of 2aei by Molmil](/molmil-images/mine/2aei) | Crystal structure of a ternary complex of factor VIIa/tissue factor and 2-[[6-[3-(aminoiminomethyl)phenoxy]-3,5-difluro-4-[(1-methyl-3-phenylpropyl)amino]-2-pyridinyl]oxy]-benzoic acid | 分子名称: | 2-({6-{3-[AMINO(IMINO)METHYL]PHENOXY}-3,5-DIFLUORO-4-[(1-METHYL-3-PHENYLPROPYL)AMINO]-2-PYRIDINYL}OXY)BENZOIC ACID, CACODYLATE ION, CALCIUM ION, ... | 著者 | Adler, M, Whitlow, M. | 登録日 | 2005-07-22 | 公開日 | 2006-08-01 | 最終更新日 | 2023-11-15 | 実験手法 | X-RAY DIFFRACTION (2.52 Å) | 主引用文献 | The discovery of fluoropyridine-based inhibitors of the Factor VIIa/TF complex. Bioorg.Med.Chem.Lett., 15, 2005
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2I4Q
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![BU of 2i4q by Molmil](/molmil-images/mine/2i4q) | Human renin/PF02342674 complex | 分子名称: | (2S)-6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2-(3,5-DIFLUOROPHENYL)-4-(3-METHOXYPROPYL)-2-METHYL-2H-1,4-BENZOXAZIN-3(4H)-ONE, Renin | 著者 | Holsworth, D.D, Jalaie, M, Zhang, E, Mcconnell, P, Mochalkin, I, Finzel, B.C. | 登録日 | 2006-08-22 | 公開日 | 2006-10-24 | 最終更新日 | 2011-07-13 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | Rational design of 6-(2,4-diaminopyrimidinyl)-1,4-benzoxazin-3-ones as small molecule renin inhibitors. Bioorg.Med.Chem., 15, 2007
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3R8A
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4Q9S
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![BU of 4q9s by Molmil](/molmil-images/mine/4q9s) | Crystal Structure of human Focal Adhesion Kinase (Fak) bound to Compound1 (3,5-DIHYDRO[1,2,4]TRIAZINO[3,4-C][1,4]BENZOXAZIN-2(1H)-ONE) | 分子名称: | 3,5-dihydro[1,2,4]triazino[3,4-c][1,4]benzoxazin-2(1H)-one, Focal adhesion kinase 1 | 著者 | Argiriadi, M.A, George, D.M. | 登録日 | 2014-05-01 | 公開日 | 2014-07-02 | 最終更新日 | 2024-03-06 | 実験手法 | X-RAY DIFFRACTION (2.07 Å) | 主引用文献 | Discovery of Selective and Orally Bioavailable Protein Kinase C theta (PKC theta ) Inhibitors from a Fragment Hit. J.Med.Chem., 58, 2015
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4Q9Z
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![BU of 4q9z by Molmil](/molmil-images/mine/4q9z) | Human Protein Kinase C Theta in Complex with Compound35 ((1R)-9-(AZETIDIN-3-YLAMINO)-1,8-DIMETHYL-3,5-DIHYDRO[1,2,4]TRIAZINO[3,4-C][1,4]BENZOXAZIN-2(1H)-ONE) | 分子名称: | (1R)-9-(azetidin-3-ylamino)-1,8-dimethyl-3,5-dihydro[1,2,4]triazino[3,4-c][1,4]benzoxazin-2(1H)-one, HUMAN PROTEIN KINASE C THETA, SODIUM ION | 著者 | Argiriadi, M.A, George, D.M. | 登録日 | 2014-05-02 | 公開日 | 2014-07-02 | 最終更新日 | 2015-01-21 | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | 主引用文献 | Discovery of Selective and Orally Bioavailable Protein Kinase C theta (PKC theta ) Inhibitors from a Fragment Hit. J.Med.Chem., 58, 2015
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4RA5
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![BU of 4ra5 by Molmil](/molmil-images/mine/4ra5) | Human Protein Kinase C THETA IN COMPLEX WITH LIGAND COMPOUND 11a (6-[(1,3-Dimethyl-azetidin-3-yl)-methyl-amino]-4(R)-methyl-7-phenyl-2,10-dihydro-9-oxa-1,2,4a-triaza-phenanthren-3-one) | 分子名称: | (1R)-9-[(1,3-dimethylazetidin-3-yl)(methyl)amino]-1-methyl-8-phenyl-3,5-dihydro[1,2,4]triazino[3,4-c][1,4]benzoxazin-2(1H)-one, 1,2-ETHANEDIOL, HUMAN PROTEIN KINASE C THETA, ... | 著者 | Argiriadi, M.A, George, D.M. | 登録日 | 2014-09-09 | 公開日 | 2014-10-08 | 最終更新日 | 2015-02-04 | 実験手法 | X-RAY DIFFRACTION (2.61 Å) | 主引用文献 | Optimized Protein Kinase C theta (PKC theta ) Inhibitors Reveal Only Modest Anti-inflammatory Efficacy in a Rodent Model of Arthritis. J.Med.Chem., 58, 2015
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4RA4
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![BU of 4ra4 by Molmil](/molmil-images/mine/4ra4) | Crystal Structure of Human Protein Kinase C Alpha in Complex with Compound 28 ((R)-6-((3S,4S)-1,3-Dimethyl-piperidin-4-yl)-7-(2-fluoro-phenyl)-4-methyl-2,10-dihydro-9-oxa-1,2,4a-triaza-phenanthren-3-one) | 分子名称: | (1R)-9-[(3S,4S)-1,3-dimethylpiperidin-4-yl]-8-(2-fluorophenyl)-1-methyl-3,5-dihydro[1,2,4]triazino[3,4-c][1,4]benzoxazin-2(1H)-one, Protein kinase C | 著者 | Argiriadi, M.A, George, D.M. | 登録日 | 2014-09-09 | 公開日 | 2014-10-08 | 最終更新日 | 2024-03-06 | 実験手法 | X-RAY DIFFRACTION (2.63 Å) | 主引用文献 | Optimized Protein Kinase C theta (PKC theta ) Inhibitors Reveal Only Modest Anti-inflammatory Efficacy in a Rodent Model of Arthritis. J.Med.Chem., 58, 2015
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4FEQ
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![BU of 4feq by Molmil](/molmil-images/mine/4feq) | Inhibitor bound structure of the kinase domain of the murine receptor tyrosine kinase TYRO3 (Sky) | 分子名称: | 4-(cyclopentylamino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-{[2-(pyridin-4-yl)ethyl]amino}pyrimidine-5-carboxamide, Tyrosine-protein kinase receptor TYRO3 | 著者 | Ohren, J.F, Powell, N.A, Kohrt, J.T, Perrin, L.A. | 登録日 | 2012-05-30 | 公開日 | 2013-03-13 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | Highly selective 2,4-diaminopyrimidine-5-carboxamide inhibitors of Sky kinase. Bioorg.Med.Chem.Lett., 23, 2013
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4FF8
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![BU of 4ff8 by Molmil](/molmil-images/mine/4ff8) | Inhibitor bound structure of the kinase domain of the murine receptor tyrosine kinase TYRO3 (Sky) | 分子名称: | 4-(cyclopentylamino)-2-[(2-methoxybenzyl)amino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide, Tyrosine-protein kinase receptor TYRO3 | 著者 | Ohren, J.F, Powell, N.A, Kohrt, J, Perrin, L.A. | 登録日 | 2012-05-31 | 公開日 | 2013-03-13 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | 主引用文献 | Highly selective 2,4-diaminopyrimidine-5-carboxamide inhibitors of Sky kinase. Bioorg.Med.Chem.Lett., 23, 2013
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2PHB
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![BU of 2phb by Molmil](/molmil-images/mine/2phb) | An Orally Efficacious Factor Xa Inhibitor | 分子名称: | (2R,4R)-N~1~-(4-CHLOROPHENYL)-N~2~-[2-FLUORO-4-(2-OXOPYRIDIN-1(2H)-YL)PHENYL]-4-METHOXYPYRROLIDINE-1,2-DICARBOXAMIDE, CALCIUM ION, Coagulation factor X, ... | 著者 | Zhang, E, Kohrt, J.T, Bigge, C.F, Finzel, B.C. | 登録日 | 2007-04-10 | 公開日 | 2008-03-25 | 最終更新日 | 2017-10-18 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | The discovery of (2R,4R)-N-(4-chlorophenyl)-N- (2-fluoro-4-(2-oxopyridin-1(2H)-yl)phenyl)-4-methoxypyrrolidine-1,2-dicarboxamide (PD 0348292), an orally efficacious factor Xa inhibitor Chem.Biol.Drug Des., 70, 2007
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2PR3
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![BU of 2pr3 by Molmil](/molmil-images/mine/2pr3) | Factor XA inhibitor | 分子名称: | (2R,4R)-N~1~-(4-CHLOROPHENYL)-N~2~-[3-FLUORO-2'-(METHYLSULFONYL)BIPHENYL-4-YL]-4-METHOXYPYRROLIDINE-1,2-DICARBOXAMIDE, CALCIUM ION, COAGULATION FACTOR X, ... | 著者 | Zhang, E, Kohrt, J.T, Bigge, C.F, Finzel, B.C. | 登録日 | 2007-05-03 | 公開日 | 2007-08-14 | 最終更新日 | 2017-10-18 | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | 主引用文献 | Structure-based drug design of pyrrolidine-1, 2-dicarboxamides as a novel series of orally bioavailable factor Xa inhibitors Chem.Biol.Drug Des., 69, 2007
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2Q1J
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![BU of 2q1j by Molmil](/molmil-images/mine/2q1j) | The discovery of glycine and related amino acid-based factor xa inhibitors | 分子名称: | 1-(butyl{[(4-chlorophenyl)amino]carbonyl}amino)-N-[3-fluoro-2'-(methylsulfonyl)biphenyl-4-yl]cyclopropanecarboxamide, Activated factor Xa heavy chain (EC 3.4.21.6), CALCIUM ION, ... | 著者 | Kohrt, J.T, Filipski, K.J, Cody, W.L, Bigge, C.F, Zhang, E, Finzel, B.C. | 登録日 | 2007-05-24 | 公開日 | 2007-08-14 | 最終更新日 | 2011-07-13 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | The Discovery of Glycine and Related Amino Acid-Based Factor Xa Inhibitors BIOORG.MED.CHEM., 14, 2006
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2FS4
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![BU of 2fs4 by Molmil](/molmil-images/mine/2fs4) | Ketopiperazine-Based Renin Inhibitors: Optimization of the C ring | 分子名称: | (6R)-6-({[1-(3-HYDROXYPROPYL)-1,7-DIHYDROQUINOLIN-7-YL]OXY}METHYL)-1-(4-{3-[(2-METHOXYBENZYL)OXY]PROPOXY}PHENYL)PIPERAZIN-2-ONE, Renin | 著者 | Holsworth, D.D, Cai, C, Cheng, X.-M, Cody, W.L, Downing, D.M, Erasga, N, Lee, C, Powell, N.A, Edmunds, J.J, Stier, M, Jalaie, M, Zhang, E, McConnell, P, Ryan, M.J, Bryant, J, Li, T, Kasani, A, Hall, E, Subedi, R, Rahim, M, Maiti, S. | 登録日 | 2006-01-20 | 公開日 | 2006-06-13 | 最終更新日 | 2011-07-13 | 実験手法 | X-RAY DIFFRACTION (2.2 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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2C4F
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![BU of 2c4f by Molmil](/molmil-images/mine/2c4f) | crystal structure of factor VII.stf complexed with pd0297121 | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-{[6-{3-[AMINO(IMINO)METHYL]PHENOXY}-4-(DIISOPROPYLAMINO)-3,5-DIFLUOROPYRIDIN-2-YL]OXY}-5-[(ISOBUTYLAMINO)CARBONYL]BEN ZOIC ACID, CALCIUM ION, ... | 著者 | Kohrt, J.T, Zhang, E. | 登録日 | 2005-10-18 | 公開日 | 2006-10-18 | 最終更新日 | 2020-07-29 | 実験手法 | X-RAY DIFFRACTION (1.72 Å) | 主引用文献 | The Discovery of Fluoropyridine-Based Inhibitors of the Factor Viia/Tf Complex--Part 2 Bioorg.Med.Chem.Lett., 16, 2006
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