5ISM
| Human DPP4 in complex with a novel 5,5,6-tricyclic pyrrolidine inhibitor | 分子名称: | (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(7H-pyrrolo[3',4':3,4]pyrazolo[1,5-a]pyrimidin-8(9H)-yl)oxan-3-amine, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | 著者 | Scapin, G. | 登録日 | 2016-03-15 | 公開日 | 2016-05-11 | 最終更新日 | 2020-07-29 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | The discovery of novel 5,6,5- and 5,5,6-tricyclic pyrrolidines as potent and selective DPP-4 inhibitors. Bioorg.Med.Chem.Lett., 26, 2016
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3HV3
| Human p38 MAP Kinase in Complex with RL49 | 分子名称: | 1-{4-[(6-aminoquinolin-4-yl)amino]phenyl}-3-[3-tert-butyl-1-(3-methylphenyl)-1H-pyrazol-5-yl]urea, GLYCEROL, Mitogen-activated protein kinase 14, ... | 著者 | Gruetter, C, Simard, J.R, Getlik, M, Rauh, D. | 登録日 | 2009-06-15 | 公開日 | 2009-11-17 | 最終更新日 | 2023-09-06 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Displacement assay for the detection of stabilizers of inactive kinase conformations. J.Med.Chem., 53, 2010
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3HV7
| Human p38 MAP Kinase in Complex with RL38 | 分子名称: | 1-[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl]-3-naphthalen-1-ylurea, Mitogen-activated protein kinase 14, octyl beta-D-glucopyranoside | 著者 | Gruetter, C, Simard, J.R, Getlik, M, Rauh, D. | 登録日 | 2009-06-15 | 公開日 | 2009-11-17 | 最終更新日 | 2023-09-06 | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | 主引用文献 | Displacement assay for the detection of stabilizers of inactive kinase conformations. J.Med.Chem., 53, 2010
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8DKS
| IRAK4 IN COMPLEX WITH COMPOUND #3 | 分子名称: | (1S,2S,3R,4R)-3-({2-[3-(pyrrolidine-1-carbonyl)anilino]thieno[3,2-d]pyrimidin-4-yl}amino)bicyclo[2.2.1]hept-5-ene-2-carboxamide, BETA-MERCAPTOETHANOL, Interleukin-1 receptor-associated kinase 4 | 著者 | Chen, Y, Lin, N. | 登録日 | 2022-07-06 | 公開日 | 2022-08-03 | 最終更新日 | 2022-08-17 | 実験手法 | X-RAY DIFFRACTION (2.45 Å) | 主引用文献 | Bicyclic pyrimidine compounds as potent IRAK4 inhibitors. Bioorg.Med.Chem.Lett., 73, 2022
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3HV5
| Human p38 MAP Kinase in Complex with RL24 | 分子名称: | 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-{3-[(6-nitroquinolin-4-yl)amino]phenyl}urea, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Mitogen-activated protein kinase 14, ... | 著者 | Gruetter, C, Simard, J.R, Getlik, M, Rauh, D. | 登録日 | 2009-06-15 | 公開日 | 2009-11-17 | 最終更新日 | 2023-09-06 | 実験手法 | X-RAY DIFFRACTION (2.25 Å) | 主引用文献 | Displacement assay for the detection of stabilizers of inactive kinase conformations. J.Med.Chem., 53, 2010
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3HV6
| Human p38 MAP Kinase in Complex with RL39 | 分子名称: | 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)phenyl]urea, Mitogen-activated protein kinase 14, octyl beta-D-glucopyranoside | 著者 | Gruetter, C, Simard, J.R, Getlik, M, Rauh, D. | 登録日 | 2009-06-15 | 公開日 | 2009-11-17 | 最終更新日 | 2023-09-06 | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | 主引用文献 | Displacement assay for the detection of stabilizers of inactive kinase conformations. J.Med.Chem., 53, 2010
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6H12
| Crystal structure of TcACHE complexed to 1-(6-Oxo-1,2,3,4,6,10b-hexahydropyrido[2,1-a]isoindol-10-yl)-3-(4-(((1-(2-((1,2,3,4-tetrahydroacridin-9-yl)amino)ethyl)-1H-1,2,3-triazol-4-yl)methoxy)methyl)pyridin-2-yl)urea | 分子名称: | 1,2-ETHANEDIOL, 1-[4-[[1-[2-(1,2,3,4,4~{a},9~{a}-hexahydroacridin-9-ylamino)ethyl]-1,2,3-triazol-4-yl]methoxymethyl]pyridin-2-yl]-3-[(10~{b}~{R})-6-oxidanylidene-2,3,4,10~{b}-tetrahydro-1~{H}-pyrido[2,1-a]isoindol-10-yl]urea, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ... | 著者 | Coquelle, N, Colletier, J.P. | 登録日 | 2018-07-10 | 公開日 | 2019-05-15 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | Design, biological evaluation and X-ray crystallography of nanomolar multifunctional ligands targeting simultaneously acetylcholinesterase and glycogen synthase kinase-3. Eur.J.Med.Chem., 168, 2019
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1H1B
| Crystal structure of human neutrophil elastase complexed with an inhibitor (GW475151) | 分子名称: | (2S)-3-METHYL-2-((2R,3S)-3-[(METHYLSULFONYL)AMINO]-1-{[2-(PYRROLIDIN-1-YLMETHYL)-1,3-OXAZOL-4-YL]CARBONYL}PYRROLIDIN-2-YL)BUTANOIC ACID, LEUKOCYTE ELASTASE, alpha-L-fucopyranose-(1-6)-2-acetamido-2-deoxy-beta-D-glucopyranose | 著者 | Macdonald, S.J.F, Dowle, M.D, Harrison, L.A, Clarke, G.D.E, Inglis, G.G.A, Johnson, M.R, Smith, R.A, Amour, A, Fleetwood, G, Humphreys, D.C, Molloy, C.R, Dixon, M, Godward, R.E, Wonacott, A.J, Singh, O.M.P, Hodgson, S.T, Hardy, G.W. | 登録日 | 2002-07-05 | 公開日 | 2002-08-29 | 最終更新日 | 2023-12-13 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Discovery of Further Pyrrolidine Trans-Lactams as Inhibitors of Human Neutrophil Elastase (Hne) with Potential as Development Candidates and the Crystal Structure of Hne Complexed with an Inhibitor (Gw475151) J.Med.Chem., 45, 2002
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1D5X
| X-RAY CRYSTAL STRUCTURE OF HLA-DR4 COMPLEXED WITH DIPEPTIDE MIMETIC AND SEB | 分子名称: | DIPEPTIDE MIMETIC INHIBITOR, ENTEROTOXIN TYPE B, HLA CLASS II HISTOCOMPATIBILITY ANTIGEN | 著者 | Swain, A, Crowther, R, Kammlott, U. | 登録日 | 1999-10-12 | 公開日 | 2000-06-28 | 最終更新日 | 2023-11-15 | 実験手法 | X-RAY DIFFRACTION (2.45 Å) | 主引用文献 | Peptide and peptide mimetic inhibitors of antigen presentation by HLA-DR class II MHC molecules. Design, structure-activity relationships, and X-ray crystal structures. J.Med.Chem., 43, 2000
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1WBT
| Identification of novel p38 alpha MAP Kinase inhibitors using fragment-based lead generation. | 分子名称: | 3-FLUORO-5-MORPHOLIN-4-YL-N-[1-(2-PYRIDIN-4-YLETHYL)-1H-INDOL-6-YL]BENZAMIDE, MITOGEN-ACTIVATED PROTEIN KINASE 14 | 著者 | Tickle, J, Cleasby, A, Devine, L.A, Jhoti, H. | 登録日 | 2004-11-05 | 公開日 | 2005-11-03 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Identification of Novel P38Alpha Map Kinase Inhibitors Using Fragment-Based Lead Generation. J.Med.Chem., 48, 2005
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1WBS
| Identification of novel p38 alpha MAP Kinase inhibitors using fragment-based lead generation. | 分子名称: | 3-FLUORO-5-MORPHOLIN-4-YL-N-[3-(2-PYRIDIN-4-YLETHYL)-1H-INDOL-5-YL]BENZAMIDE, GLYCEROL, MITOGEN-ACTIVATED PROTEIN KINASE 14 | 著者 | Tickle, J, Cleasby, A, Devine, L.A, Jhoti, H. | 登録日 | 2004-11-05 | 公開日 | 2005-11-03 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Identification of Novel P38Alpha Map Kinase Inhibitors Using Fragment-Based Lead Generation. J.Med.Chem., 48, 2005
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1WBN
| fragment based p38 inhibitors | 分子名称: | MITOGEN-ACTIVATED PROTEIN KINASE 14, N-(3-TERT-BUTYL-1H-PYRAZOL-5-YL)-N'-{4-CHLORO-3-[(PYRIDIN-3-YLOXY)METHYL]PHENYL}UREA | 著者 | Cleasby, A, Devine, L.A, Gill, A.L, Jhoti, H. | 登録日 | 2004-11-04 | 公開日 | 2005-11-03 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | 主引用文献 | Identification of Novel P38Alpha Map Kinase Inhibitors Using Fragment-Based Lead Generation. J.Med.Chem., 48, 2005
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1W7H
| p38 Kinase crystal structure in complex with small molecule inhibitor | 分子名称: | 3-(BENZYLOXY)PYRIDIN-2-AMINE, MITOGEN-ACTIVATED PROTEIN KINASE 14 | 著者 | Jhoti, H, Gill, A, Cleasby, A, Devine, L. | 登録日 | 2004-09-02 | 公開日 | 2005-02-08 | 最終更新日 | 2023-12-13 | 実験手法 | X-RAY DIFFRACTION (2.214 Å) | 主引用文献 | Fragment-Based Lead Discovery Using X-Ray Crystallography J.Med.Chem., 48, 2005
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1WBV
| Identification of novel p38 alpha MAP Kinase inhibitors using fragment-based lead generation. | 分子名称: | 3-FLUORO-N-1H-INDOL-5-YL-5-MORPHOLIN-4-YLBENZAMIDE, DIMETHYL SULFOXIDE, GLYCEROL, ... | 著者 | Tickle, J, Cleasby, A, Devine, L.A, Jhoti, H. | 登録日 | 2004-11-05 | 公開日 | 2005-11-03 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Identification of Novel P38Alpha Map Kinase Inhibitors Using Fragment-Based Lead Generation. J.Med.Chem., 48, 2005
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1WBO
| fragment based p38 inhibitors | 分子名称: | 2-CHLOROPHENOL, MITOGEN-ACTIVATED PROTEIN KINASE 14 | 著者 | Cleasby, A, Devine, L, Gill, A, Jhoti, H. | 登録日 | 2004-11-04 | 公開日 | 2005-01-27 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (2.16 Å) | 主引用文献 | Fragment-Based Lead Discovery Using X-Ray Crystallography J.Med.Chem., 48, 2005
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1WBW
| Identification of novel p38 alpha MAP Kinase inhibitors using fragment-based lead generation. | 分子名称: | 3-(1-NAPHTHYLMETHOXY)PYRIDIN-2-AMINE, MITOGEN-ACTIVATED PROTEIN KINASE 14 | 著者 | Tickle, J, Cleasby, A, Devine, L.A, Jhoti, H. | 登録日 | 2004-11-05 | 公開日 | 2005-11-03 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (2.41 Å) | 主引用文献 | Identification of Novel P38Alpha Map Kinase Inhibitors Using Fragment-Based Lead Generation J.Med.Chem., 48, 2005
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1YQJ
| Crystal Structure of p38 Alpha in Complex with a Selective Pyridazine Inhibitor | 分子名称: | 6((S)-3-BENZYLPIPERAZIN-1-YL)-3-(NAPHTHALEN-2-YL)-4-(PYRIDIN-4-YL)PYRAZINE, Mitogen-activated protein kinase 14, SULFATE ION | 著者 | Tamayo, N, Liao, H, Goldberg, M, Syed, R, Li, V, Powers, D, Tudor, Y, Yu, V, Wong, M.L, Henkle, B, Middelton, S, Harvey, T, Jang, G, Hungate, R, Dominguez, C. | 登録日 | 2005-02-01 | 公開日 | 2005-04-26 | 最終更新日 | 2023-08-23 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Design and synthesis of potent pyridazine inhibitors of p38 MAP kinase. Bioorg.Med.Chem.Lett., 15, 2005
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1BZ9
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1B0F
| CRYSTAL STRUCTURE OF HUMAN NEUTROPHIL ELASTASE WITH MDL 101, 146 | 分子名称: | 1-{3-METHYL-2-[4-(MORPHOLINE-4-CARBONYL)-BENZOYLAMINO]-BUTYRYL}-PYRROLIDINE-2-CARBOXYLIC ACID (3,3,4,4,4-PENTAFLUORO-1-ISOPROPYL-2-OXO-BUTYL)-AMIDE, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, PROTEIN (ELASTASE) | 著者 | Schreuder, H.A, Metz, W.A, Peet, N.P, Pelton, J.T, Tardif, C. | 登録日 | 1998-11-09 | 公開日 | 1998-11-09 | 最終更新日 | 2023-08-09 | 実験手法 | X-RAY DIFFRACTION (3 Å) | 主引用文献 | Inhibition of human neutrophil elastase. 4. Design, synthesis, X-ray crystallographic analysis, and structure-activity relationships for a series of P2-modified, orally active peptidyl pentafluoroethyl ketones. J.Med.Chem., 41, 1998
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2AKR
| Structural basis of sulfatide presentation by mouse CD1d | 分子名称: | (15Z)-N-((1S,2R,3E)-2-HYDROXY-1-{[(3-O-SULFO-BETA-D-GALACTOPYRANOSYL)OXY]METHYL}HEPTADEC-3-ENYL)TETRACOS-15-ENAMIDE, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | 著者 | Zajonc, D.M, Halder, R, Wu, D, Maricic, I, Roy, K, Wong, C.-H, Kumar, V, Wilson, I.A. | 登録日 | 2005-08-03 | 公開日 | 2005-12-06 | 最終更新日 | 2023-08-23 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Structural basis for CD1d presentation of a sulfatide derived from myelin and its implications for autoimmunity J.Exp.Med., 202, 2005
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1ZZL
| Crystal structure of P38 with triazolopyridine | 分子名称: | 6-[4-(4-FLUOROPHENYL)-1,3-OXAZOL-5-YL]-3-ISOPROPYL[1,2,4]TRIAZOLO[4,3-A]PYRIDINE, Mitogen-activated protein kinase 14 | 著者 | McClure, K.F, Han, S. | 登録日 | 2005-06-14 | 公開日 | 2005-09-13 | 最終更新日 | 2024-02-14 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Theoretical and Experimental Design of Atypical Kinase Inhibitors: Application to p38 MAP Kinase. J.Med.Chem., 48, 2005
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6ZWP
| p38a bound with SR348 | 分子名称: | 5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-[(4-fluorophenyl)amino]-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide, Mitogen-activated protein kinase 14 | 著者 | Schroeder, M, Roehm, S, Knapp, S, Arrowsmith, C.H, Bountra, C, Edwards, A.M, Structural Genomics Consortium (SGC) | 登録日 | 2020-07-28 | 公開日 | 2020-08-12 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Selective targeting of the alpha C and DFG-out pocket in p38 MAPK. Eur.J.Med.Chem., 208, 2020
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1DI8
| THE STRUCTURE OF CYCLIN-DEPENDENT KINASE 2 (CDK2) IN COMPLEX WITH 4-[3-HYDROXYANILINO]-6,7-DIMETHOXYQUINAZOLINE | 分子名称: | 4-[3-HYDROXYANILINO]-6,7-DIMETHOXYQUINAZOLINE, CYCLIN-DEPENDENT KINASE 2 | 著者 | Shewchuk, L, Hassell, A, Kuyper, L.F. | 登録日 | 1999-11-29 | 公開日 | 2000-11-29 | 最終更新日 | 2024-02-07 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | Binding mode of the 4-anilinoquinazoline class of protein kinase inhibitor: X-ray crystallographic studies of 4-anilinoquinazolines bound to cyclin-dependent kinase 2 and p38 kinase. J.Med.Chem., 43, 2000
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6YUL
| CK2 alpha bound to Macrocycle | 分子名称: | 7,10-Dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxylic acid, Casein kinase II subunit alpha, SULFATE ION | 著者 | Kraemer, A, Hanke, T, Kurz, C, Celik, I, Knapp, S, Structural Genomics Consortium (SGC) | 登録日 | 2020-04-27 | 公開日 | 2020-07-01 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | 主引用文献 | Optimization of pyrazolo[1,5-a]pyrimidines lead to the identification of a highly selective casein kinase 2 inhibitor. Eur.J.Med.Chem., 208, 2020
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6YUM
| CK2 alpha bound to unclosed Macrocycle | 分子名称: | 4-[5-[2-(2-hydroxyethyloxy)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-oxidanyl-benzoic acid, Casein kinase II subunit alpha, SULFATE ION | 著者 | Kraemer, A, Hanke, T, Kurz, C, Celik, I, Knapp, S, Structural Genomics Consortium (SGC) | 登録日 | 2020-04-27 | 公開日 | 2020-07-01 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (2.75 Å) | 主引用文献 | Optimization of pyrazolo[1,5-a]pyrimidines lead to the identification of a highly selective casein kinase 2 inhibitor. Eur.J.Med.Chem., 208, 2020
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