2P83
 
 | | Potent and selective isophthalamide S2 hydroxyethylamine inhibitor of BACE1 | | Descriptor: | Beta-secretase 1, N~3~-{(1S,2R)-1-(3,5-DIFLUOROBENZYL)-2-HYDROXY-3-[(3-METHOXYBENZYL)AMINO]PROPYL}-N~1~,N~1~-DIPROPYLBENZENE-1,3,5-TRICARBOXAMIDE, PHOSPHATE ION | | Authors: | Benson, T.E, Prince, D.B, Tomasselli, A.G, Emmons, T.L, Paddock, D.J. | | Deposit date: | 2007-03-21 | | Release date: | 2007-06-19 | | Last modified: | 2017-10-18 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Potent and selective isophthalamide S(2) hydroxyethylamine inhibitors of BACE1.
Bioorg.Med.Chem.Lett., 17, 2007
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4ANV
 | | Complexes of PI3Kgamma with isoform selective inhibitors. | | Descriptor: | 2-{4-[(4'-METHOXYBIPHENYL-3-YL)SULFONYL]PIPERAZIN-1-YL}-3-(4-METHOXYPHENYL)PYRAZINE, PHOSPHATIDYLINOSITOL-4,5-BISPHOSPHATE 3-KINASE CATALYTIC SUBUNIT GAMMA ISOFORM, SULFATE ION | | Authors: | Foster, P.G, Lougheed, J.C. | | Deposit date: | 2012-03-22 | | Release date: | 2012-05-09 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.13 Å) | | Cite: | The Discovery of a Novel Series of Potent and Orally Bioavailable Phosphoinositide 3-Kinase Gamma Inhibitors
J.Med.Chem., 55, 2012
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4GW8
 | | Human proto-oncogene serine threonine kinase (PIM1) in complex with a consensus peptide and Leucettine L41 | | Descriptor: | 1,2-ETHANEDIOL, 5-(1,3-benzodioxol-5-ylmethyl)-2-(phenylamino)-4H-imidazol-4-one, Consensus peptide (Pimtide), ... | | Authors: | Filippakopoulos, P, Bullock, A, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A, Meijer, L, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2012-09-01 | | Release date: | 2012-10-03 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Selectivity, cocrystal structures, and neuroprotective properties of leucettines, a family of protein kinase inhibitors derived from the marine sponge alkaloid leucettamine B.
J.Med.Chem., 55, 2012
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1ZPC
 | | Crystal Structure of the Catalytic Domain of Coagulation Factor XI in Complex with 2-[2-(3-Chloro-phenyl)-2-hydroxy-acetylamino]-N-[4-guanidino-1-(thiazole-2-carbonyl)-butyl]-3-methyl-butyramide | | Descriptor: | 2-[2-(3-CHLORO-PHENYL)-2-HYDROXY-ACETYLAMINO]-N-[4-GUANIDINO-1-(THIAZOLE-2-CARBONYL)-BUTYL]-3-METHYL-BUTYRAMIDE, Coagulation factor XI, SULFATE ION | | Authors: | Deng, H, Bannister, T.D, Jin, L, Nagafuji, P, Celatka, C.A, Lin, J, Lazarova, T.I, Rynkiewicz, M.J, Quinn, J, Bibbins, F, Pandey, P, Gorga, J, Babine, R.E, Meyers, H.V, Abdel-Meguid, S.S, Strickler, J.E. | | Deposit date: | 2005-05-16 | | Release date: | 2006-04-18 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Synthesis, SAR exploration, and X-ray crystal structures of factor XIa inhibitors containing an alpha-ketothiazole arginine
Bioorg.Med.Chem.Lett., 16, 2006
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3BGL
 | | Hepatoselectivity of Statins: Design and synthesis of 4-sulfamoyl pyrroles as HMG-CoA reductase inhibitors | | Descriptor: | (3R,5R)-7-[2-(4-fluorophenyl)-5-(1-methylethyl)-4-(morpholin-4-ylsulfonyl)-3-phenyl-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoic acid, 3-hydroxy-3-methylglutaryl-coenzyme A reductase | | Authors: | Finzel, B.C, Pavlovsky, A, Park, W.K.C. | | Deposit date: | 2007-11-26 | | Release date: | 2008-01-29 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.225 Å) | | Cite: | Hepatoselectivity of statins: design and synthesis of 4-sulfamoyl pyrroles as HMG-CoA reductase inhibitors.
Bioorg.Med.Chem.Lett., 18, 2008
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1ZMJ
 | | Crystal Structure of the Catalytic Domain of Factor XI in complex with 4-(guanidinomethyl)-phenylboronic acid | | Descriptor: | (R)-1-(4-(4-(HYDROXYMETHYL)-1,3,2-DIOXABOROLAN-2-YL)BENZYL)GUANIDINE, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Coagulation factor XI, ... | | Authors: | Lazarova, T.I, Jin, L, Rynkiewicz, M.J, Gorga, J.C, Bibbins, F, Meyers, H.V, Babine, R.E, Strickler, J.E. | | Deposit date: | 2005-05-10 | | Release date: | 2006-05-09 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Synthesis and in vitro biological evaluation of aryl boronic acids as potential inhibitors of factor XIa.
Bioorg.Med.Chem.Lett., 16, 2006
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1ZOM
 | | Crystal Structure of the Catalytic Domain of Coagulation Factor XI in complex with a peptidomimetic Inhibitor | | Descriptor: | (S)-2-(3-((R)-1-(4-BROMOPHENYL)ETHYL)UREIDO)-N-((S)-1-((S)-5-GUANIDINO-1-OXO-1-(THIAZOL-2-YL)PENTAN-2-YLAMINO)-3-METHYL-1-OXOBUTAN-2-YL)-5-UREIDOPENTANAMIDE, Coagulation factor XI, SULFATE ION | | Authors: | Lin, J, Deng, H, Jin, L, Pandey, P, Rynkiewicz, M, Bibbins, F, Cantin, S, Quinn, J, Magee, S, Gorga, J. | | Deposit date: | 2005-05-13 | | Release date: | 2006-05-23 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Design, synthesis, and biological evaluation of peptidomimetic inhibitors of factor XIa as novel anticoagulants.
J.Med.Chem., 49, 2006
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3HDM
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2E1W
 | | Crystal structure of adenosine deaminase complexed with potent inhibitors | | Descriptor: | 1-{(1R,2S)-2-HYDROXY-1-[2-(1-NAPHTHYL)ETHYL]PROPYL}-1H-IMIDAZOLE-4-CARBOXAMIDE, Adenosine deaminase, ZINC ION | | Authors: | Kinoshita, T. | | Deposit date: | 2006-10-30 | | Release date: | 2006-11-07 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structure-Based Design and Synthesis of Non-Nucleoside, Potent, and Orally Bioavailable Adenosine Deaminase Inhibitors
J.Med.Chem., 47, 2004
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4A7C
 | | Crystal structure of PIM1 kinase with ETP46546 | | Descriptor: | ACETATE ION, IMIDAZOLE, N-(piperidin-4-ylmethyl)-3-[3-(trifluoromethyloxy)phenyl]-[1,2,3]triazolo[4,5-b]pyridin-5-amine, ... | | Authors: | Mazzorana, M, Montoya, G. | | Deposit date: | 2011-11-12 | | Release date: | 2012-02-15 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Hit to Lead Evaluation of 1,2,3-Triazolo[4,5-B]Pyridines as Pim Kinase Inhibitors.
Bioorg.Med.Chem.Lett., 22, 2012
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4AFJ
 | | 5-aryl-4-carboxamide-1,3-oxazoles: potent and selective GSK-3 inhibitors | | Descriptor: | 5-(4-METHOXYPHENYL)-N-(PYRIDIN-4-YLMETHYL)-1,3-OXAZOLE-4-CARBOXAMIDE, GLYCEROL, GLYCOGEN SYNTHASE KINASE-3 BETA, ... | | Authors: | Gentile, G, Merlo, G, Pozzan, A, Bernasconi, G, Bax, B, Bamborough, P, Bridges, A, Carter, P, Neu, M, Yao, G, Brough, C, Cutler, G, Coffin, A, Belyanskaya, S. | | Deposit date: | 2012-01-19 | | Release date: | 2012-02-29 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | 5-Aryl-4-Carboxamide-1,3-Oxazoles: Potent and Selective Gsk-3 Inhibitors.
Bioorg.Med.Chem.Lett., 22, 2012
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2PVJ
 | | Structure-Based Design of Pyrazolo[1,5-a][1,3,5]triazine Derivatives as Potent Inhibitors of Protein Kinase CK2 | | Descriptor: | 2-(CYCLOHEXYLMETHYLAMINO)-4-(PHENYLAMINO)PYRAZOLO[1,5-A][1,3,5]TRIAZINE-8-CARBONITRILE, Casein kinase II subunit alpha | | Authors: | Nie, Z, Perretta, C, Erickson, P, Margosiak, S, Almassy, R, Lu, J, Averill, A, Yager, K.M, Chu, S. | | Deposit date: | 2007-05-09 | | Release date: | 2008-05-13 | | Last modified: | 2021-10-20 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structure-based design, synthesis, and study of pyrazolo[1,5-a][1,3,5]triazine derivatives as potent inhibitors of protein kinase CK2.
Bioorg.Med.Chem.Lett., 17, 2007
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1ZLR
 | | Factor XI catalytic domain complexed with 2-guanidino-1-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)ethyl nicotinate | | Descriptor: | (1R)-2-{[AMINO(IMINO)METHYL]AMINO}-1-{4-[(4R)-4-(HYDROXYMETHYL)-1,3,2-DIOXABOROLAN-2-YL]PHENYL}ETHYL NICOTINATE, Coagulation factor XI, GLYCEROL, ... | | Authors: | Lazarova, T.I, Jin, L, Rynkiewicz, M, Gorga, J.C, Bibbins, F, Meyers, H.V, Babine, R, Strickler, J. | | Deposit date: | 2005-05-09 | | Release date: | 2006-05-09 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Synthesis and in vitro biological evaluation of aryl boronic acids as potential inhibitors of factor XIa.
Bioorg.Med.Chem.Lett., 16, 2006
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2P4J
 | | Crystal structure of beta-secretase bond to an inhibitor with Isophthalamide Derivatives at P2-P3 | | Descriptor: | Beta-secretase 1, N-[(1S,2S,4R)-2-HYDROXY-1-ISOBUTYL-5-({(1S)-1-[(ISOPROPYLAMINO)CARBONYL]-2-METHYLPROPYL}AMINO)-4-METHYL-5-OXOPENTYL]-5-[METHYL(METHYLSULFONYL)AMINO]-N'-[(1R)-1-PHENYLETHYL]ISOPHTHALAMIDE | | Authors: | Hong, L, Ghosh, A.K, Tang, J. | | Deposit date: | 2007-03-12 | | Release date: | 2007-07-24 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Design, synthesis, and X-ray structure of potent memapsin 2 (beta-secretase) inhibitors with isophthalamide derivatives as the P2-P3-ligands.
J.Med.Chem., 50, 2007
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4JSQ
 | | Yeast 20S proteasome in complex with the dimerized linear mimetic of TMC-95A - yCP:4e | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Probable proteasome subunit alpha type-7, Proteasome subunit alpha type-1, ... | | Authors: | Desvergne, A, Genin, E, Marechal, X, Gallastegui, N, Dufau, L, Richy, N, Groll, M, Vidal, J, Reboud-Ravaux, M. | | Deposit date: | 2013-03-22 | | Release date: | 2013-05-01 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Dimerized linear mimics of a natural cyclopeptide (TMC-95A) are potent noncovalent inhibitors of the eukaryotic 20S proteasome
J.Med.Chem., 56, 2013
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2PVL
 | | Structure-Based Design of Pyrazolo[1,5-a][1,3,5]triazine Derivatives as Potent Inhibitors of Protein Kinase CK2 | | Descriptor: | 2-(4-ETHYLPIPERAZIN-1-YL)-4-(PHENYLAMINO)PYRAZOLO[1,5-A][1,3,5]TRIAZINE-8-CARBONITRILE, Casein kinase II subunit alpha | | Authors: | Nie, Z, Perretta, C, Erickson, P, Margosiak, S, Almassy, R, Lu, J, Averill, A, Yager, K.M, Chu, S. | | Deposit date: | 2007-05-09 | | Release date: | 2008-05-13 | | Last modified: | 2021-10-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structure-based design, synthesis, and study of pyrazolo[1,5-a][1,3,5]triazine derivatives as potent inhibitors of protein kinase CK2.
Bioorg.Med.Chem.Lett., 17, 2007
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4Q0L
 | | Crystal structure of catalytic domain of human carbonic anhydrase isozyme XII with inhibitor | | Descriptor: | 3-(cyclooctylamino)-2,5,6-trifluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide, Carbonic anhydrase 12, ZINC ION | | Authors: | Smirnov, A, Manakova, E, Grazulis, S. | | Deposit date: | 2014-04-02 | | Release date: | 2015-01-28 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Discovery and characterization of novel selective inhibitors of carbonic anhydrase IX.
J.Med.Chem., 57, 2014
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2PVK
 | | Structure-Based Design of Pyrazolo[1,5-a][1,3,5]triazine Derivatives as Potent Inhibitors of Protein Kinase CK2 | | Descriptor: | 2-(4-CHLOROBENZYLAMINO)-4-(PHENYLAMINO)PYRAZOLO[1,5-A][1,3,5]TRIAZINE-8-CARBONITRILE, Casein kinase II subunit alpha | | Authors: | Nie, Z, Perretta, C, Erickson, P, Margosiak, S, Almassy, R, Lu, J, Averill, A, Yager, K.M, Chu, S. | | Deposit date: | 2007-05-09 | | Release date: | 2008-05-13 | | Last modified: | 2021-10-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structure-based design, synthesis, and study of pyrazolo[1,5-a][1,3,5]triazine derivatives as potent inhibitors of protein kinase CK2.
Bioorg.Med.Chem.Lett., 17, 2007
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3L1S
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4ANU
 | | Complexes of PI3Kgamma with isoform selective inhibitors. | | Descriptor: | 3-AMINO-N-METHYL-6-[3-(1H-TETRAZOL-5-YL)PHENYL]PYRAZINE-2-CARBOXAMIDE, PHOSPHATIDYLINOSITOL-4,5-BISPHOSPHATE 3-KINASE CATALYTIC SUBUNIT GAMMA ISOFORM, SULFATE ION | | Authors: | Foster, P.G, Lougheed, J.C. | | Deposit date: | 2012-03-22 | | Release date: | 2012-05-09 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.81 Å) | | Cite: | The Discovery of a Novel Series of Potent and Orally Bioavailable Phosphoinositide 3-Kinase Gamma Inhibitors
J.Med.Chem., 55, 2012
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4BB6
 | | Free-Wilson and Structural Approaches to Co-optimising Human and Rodent Isoform Potency for 11b-Hydroxysteroid Dehydrogenase Type 1 11b-HSD1 Inhibitors | | Descriptor: | 6-(4-methylpiperazin-1-yl)-N-[(1R,3S)-5-oxidanyl-2-adamantyl]-2-propylsulfanyl-pyridine-3-carboxamide, CHLORIDE ION, CORTICOSTEROID 11-BETA-DEHYDROGENASE ISOZYME 1, ... | | Authors: | Goldberg, F.W, Leach, A.G, Scott, J.S, Snelson, W.L, Groombridge, S.D, Donald, C.S, Bennett, S.N.L, Bodin, C, Morentin Gutierrez, P, Gyte, A.C. | | Deposit date: | 2012-09-20 | | Release date: | 2012-11-28 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Free-Wilson and Structural Approaches to Co- Optimising Human and Rodent Isoform Potency for 11Beta-Hydroxysteroid Dehydrogenase Type 1 (11Beta-Hsd1) Inhibitors
J.Med.Chem., 55, 2012
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2PVH
 | | Structure-Based Design of Pyrazolo[1,5-a][1,3,5]triazine Derivatives as Potent Inhibitors of Protein Kinase CK2 | | Descriptor: | Casein kinase II subunit alpha, N,N'-DIPHENYLPYRAZOLO[1,5-A][1,3,5]TRIAZINE-2,4-DIAMINE | | Authors: | Nie, Z, Perretta, C, Erickson, P, Margosiak, S, Almassy, R, Lu, J, Averill, A, Yager, K.M, Chu, S. | | Deposit date: | 2007-05-09 | | Release date: | 2008-05-13 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structure-based design, synthesis, and study of pyrazolo[1,5-a][1,3,5]triazine derivatives as potent inhibitors of protein kinase CK2.
Bioorg.Med.Chem.Lett., 17, 2007
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4BB4
 | | ephB4 kinase domain inhibitor complex | | Descriptor: | EPHRIN TYPE-B RECEPTOR 4, MAGNESIUM ION, N-(2-methoxyethyl)-4-[(6-pyridin-4-ylquinazolin-2-yl)amino]benzamide | | Authors: | Read, J, Brassington, C.A, Green, I, McCall, E.J, Valentine, A.L. | | Deposit date: | 2012-09-19 | | Release date: | 2013-02-27 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Discovery and Optimization of a Novel Series of Potent Mutant B-Raf V600E Selective Kinase Inhibitors.
J.Med.Chem., 56, 2013
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2QMD
 | | Structure of BACE Bound to SCH722924 | | Descriptor: | Beta-secretase 1, D(-)-TARTARIC ACID, N'-[(1S,2R)-2-[(2R,4R)-4-(BENZYLOXY)PYRROLIDIN-2-YL]-1-(3,5-DIFLUOROBENZYL)-2-HYDROXYETHYL]-5-METHYL-N,N-DIPROPYLISOPHTHALAMIDE | | Authors: | Strickland, C.O, Iserloh, U. | | Deposit date: | 2007-07-16 | | Release date: | 2008-03-11 | | Last modified: | 2017-10-25 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Potent pyrrolidine- and piperidine-based BACE-1 inhibitors.
Bioorg.Med.Chem.Lett., 18, 2008
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4H97
 | | Candida albicans dihydrofolate reductase complexed with NADPH and 5-{3-[3-methoxy-5-(4-methylphenyl)phenyl]but-1-yn-1-yl}-6-methylpyrimidine-2,4-diamine (UCP111D4M) | | Descriptor: | 5-[(3R)-3-(5-methoxy-4'-methylbiphenyl-3-yl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine, Dihydrofolate Reductase, GLYCEROL, ... | | Authors: | Paulsen, J.L, Anderson, A.C. | | Deposit date: | 2012-09-24 | | Release date: | 2013-03-27 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structural analysis of the active sites of dihydrofolate reductase from two species of Candida uncovers ligand-induced conformational changes shared among species.
Bioorg.Med.Chem.Lett., 23, 2013
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