4FYO
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4fyo by Molmil](/molmil-images/mine/4fyo) | Crystal structure of spleen tyrosine kinase complexed with N-{(S)-1-[7-(3,4-Dimethoxy-phenylamino)-thiazolo[5,4-d]pyrimidin-5-yl]-pyrrolidin-3-yl}-terephthalamic acid | 分子名称: | 4-{[(3S)-1-{7-[(3,4-dimethoxyphenyl)amino][1,3]thiazolo[5,4-d]pyrimidin-5-yl}pyrrolidin-3-yl]carbamoyl}benzoic acid, Tyrosine-protein kinase SYK | 著者 | Kuglstatter, A, Slade, M. | 登録日 | 2012-07-05 | 公開日 | 2013-01-30 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | 主引用文献 | Rational design of highly selective spleen tyrosine kinase inhibitors. J.Med.Chem., 55, 2012
|
|
3H69
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3h69 by Molmil](/molmil-images/mine/3h69) | Catalytic domain of human Serine/Threonine Phosphatase 5 (PP5c) with two Zn2+ atoms complexed with endothall | 分子名称: | (1R,2S,3R,4S)-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid, Serine/threonine-protein phosphatase 5, ZINC ION | 著者 | Bertini, I, Calderone, V, Fragai, M, Luchinat, C, Talluri, E. | 登録日 | 2009-04-23 | 公開日 | 2009-09-29 | 最終更新日 | 2023-11-01 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | Structural basis of serine/threonine phosphatase inhibition by the archetypal small molecules cantharidin and norcantharidin J.Med.Chem., 52, 2009
|
|
4FZ6
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4fz6 by Molmil](/molmil-images/mine/4fz6) | |
4K8S
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4k8s by Molmil](/molmil-images/mine/4k8s) | Hydroxyethylamine-based inhibitors of BACE1: P1-P3 macrocyclization can improve potency, selectivity, and cell activity | 分子名称: | (3S)-3-[(1R)-2-{[(4S)-6-ethyl-3,4-dihydrospiro[chromene-2,1'-cyclobutan]-4-yl]amino}-1-hydroxyethyl]-4-azabicyclo[11.3.1]heptadeca-1(17),13,15-trien-5-one, Beta-secretase 1 | 著者 | Jordan, S.R. | 登録日 | 2013-04-18 | 公開日 | 2013-07-10 | 最終更新日 | 2017-11-15 | 実験手法 | X-RAY DIFFRACTION (2.39 Å) | 主引用文献 | Hydroxyethylamine-based inhibitors of BACE1: P1-P3 macrocyclization can improve potency, selectivity, and cell activity. Bioorg.Med.Chem.Lett., 23, 2013
|
|
4ZBI
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4zbi by Molmil](/molmil-images/mine/4zbi) | Mcl-1 complexed with small molecules | 分子名称: | 1-[3-(naphthalen-1-yloxy)propyl]-5,6-dihydro-4H-pyrrolo[3,2,1-ij]quinoline-2-carboxylic acid, Induced myeloid leukemia cell differentiation protein Mcl-1 | 著者 | Zhao, B. | 登録日 | 2015-04-14 | 公開日 | 2015-04-29 | 最終更新日 | 2024-03-06 | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | 主引用文献 | Discovery of tricyclic indoles that potently inhibit mcl-1 using fragment-based methods and structure-based design. J.Med.Chem., 58, 2015
|
|
4KE1
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4ke1 by Molmil](/molmil-images/mine/4ke1) | Crystal structure of BACE1 in complex with hydroxyethylamine-macrocyclic inhibitor 19 | 分子名称: | (12S)-12-[(1R)-2-{[(4S)-6-ethyl-3,4-dihydrospiro[chromene-2,1'-cyclobutan]-4-yl]amino}-1-hydroxyethyl]-1,13-diazatricyclo[13.3.1.1~6,10~]icosa-6(20),7,9,15(19),16-pentaene-14,18-dione, Beta-Secretase 1, GLYCEROL, ... | 著者 | Whittington, D.A, Long, A.M, Li, V. | 登録日 | 2013-04-25 | 公開日 | 2013-07-03 | 最終更新日 | 2013-07-17 | 実験手法 | X-RAY DIFFRACTION (1.91 Å) | 主引用文献 | Hydroxyethylamine-based inhibitors of BACE1: P1-P3 macrocyclization can improve potency, selectivity, and cell activity. Bioorg.Med.Chem.Lett., 23, 2013
|
|
4KE0
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4ke0 by Molmil](/molmil-images/mine/4ke0) | Crystal structure of BACE1 in complex with hydroxyethylamine-macrocyclic inhibitor 13 | 分子名称: | (3S)-3-[(1R)-2-{[(4S)-6-ethyl-3,4-dihydrospiro[chromene-2,1'-cyclobutan]-4-yl]amino}-1-hydroxyethyl]-4-azabicyclo[10.3.1]hexadeca-1(16),12,14-trien-5-one, Beta-secretase 1, GLYCEROL, ... | 著者 | Whittington, D.A, Long, A.M, Li, V. | 登録日 | 2013-04-25 | 公開日 | 2013-07-03 | 最終更新日 | 2013-07-17 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | Hydroxyethylamine-based inhibitors of BACE1: P1-P3 macrocyclization can improve potency, selectivity, and cell activity. Bioorg.Med.Chem.Lett., 23, 2013
|
|
3H64
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3h64 by Molmil](/molmil-images/mine/3h64) | Catalytic domain of human Serine/Threonine Phosphatase 5 (PP5c) with two Mn2+ atoms complexed with endothall | 分子名称: | (1R,2S,3R,4S)-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid, MANGANESE (II) ION, Serine/threonine-protein phosphatase 5 | 著者 | Bertini, I, Calderone, V, Fragai, M, Luchinat, C, Talluri, E. | 登録日 | 2009-04-23 | 公開日 | 2009-09-29 | 最終更新日 | 2023-11-01 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Structural basis of serine/threonine phosphatase inhibition by the archetypal small molecules cantharidin and norcantharidin J.Med.Chem., 52, 2009
|
|
3H68
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3h68 by Molmil](/molmil-images/mine/3h68) | Catalytic domain of human Serine/Threonine Phosphatase 5 (PP5c)with two Zn2+ atoms originally soaked with cantharidin (which is present in the structure in the hydrolyzed form) | 分子名称: | (1R,2S,3R,4S)-2,3-dimethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid, Serine/threonine-protein phosphatase 5, ZINC ION | 著者 | Bertini, I, Calderone, V, Fragai, M, Luchinat, C, Talluri, E. | 登録日 | 2009-04-23 | 公開日 | 2009-09-29 | 最終更新日 | 2023-11-01 | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | 主引用文献 | Structural basis of serine/threonine phosphatase inhibition by the archetypal small molecules cantharidin and norcantharidin J.Med.Chem., 52, 2009
|
|
2YHD
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2yhd by Molmil](/molmil-images/mine/2yhd) | Human androgen receptor in complex with AF2 small molecule inhibitor | 分子名称: | 4-(2,3-dihydro-1H-perimidin-2-yl)benzene-1,2-diol, ANDROGEN RECEPTOR, SULFATE ION, ... | 著者 | AxerioCilies, P, Lack, N.A, ShashiNayana, M.R, Chan, K.H, Yeung, A, LeBlanc, E, Guns, E, Rennie, P, Cherkasov, A. | 登録日 | 2011-04-28 | 公開日 | 2011-09-21 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | Inhibitors of Androgen Receptor Activation Function-2 (Af2) Site Identified Through Virtual Screening. J.Med.Chem., 54, 2011
|
|
4KP7
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4kp7 by Molmil](/molmil-images/mine/4kp7) | Structure of Plasmodium IspC in complex with a beta-thia-isostere derivative of Fosmidomycin | 分子名称: | 1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplast, MANGANESE (III) ION, ... | 著者 | Kunfermann, A, Bacher, A, Groll, M. | 登録日 | 2013-05-13 | 公開日 | 2013-10-02 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | IspC as Target for Antiinfective Drug Discovery: Synthesis, Enantiomeric Separation, and Structural Biology of Fosmidomycin Thia Isosters. J.Med.Chem., 56, 2013
|
|
4KFN
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4kfn by Molmil](/molmil-images/mine/4kfn) | Structure-Based Discovery of Novel Amide-Containing Nicotinamide Phosphoribosyltransferase (Nampt) Inhibitors | 分子名称: | 1,2-ETHANEDIOL, N-[4-(piperidin-1-ylsulfonyl)benzyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide, Nicotinamide phosphoribosyltransferase, ... | 著者 | Zheng, X, Bauer, P, Baumeister, T, Buckmelter, A.J, Caligiuri, M, Clodfelter, K.H, Han, B, Ho, Y, Kley, N, Lin, J, Reynolds, D.J, Sharma, G, Smith, C.C, Wang, Z, Dragovich, P.S, Gunzner-Toste, J, Liederer, B.M, Ly, J, O'Brien, T, Oh, A, Wang, L, Wang, W, Xiao, Y, Zak, M, Zhao, G, Yuen, P, Bair, K.W. | 登録日 | 2013-04-27 | 公開日 | 2013-05-08 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | 主引用文献 | Structure-based identification of ureas as novel nicotinamide phosphoribosyltransferase (nampt) inhibitors. J.Med.Chem., 56, 2013
|
|
3PO6
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3po6 by Molmil](/molmil-images/mine/3po6) | Crystal structure of human carbonic anhydrase II with 6,7-Dimethoxy-1-methyl-3,4-dihydroisoquinoline-2(1H)-sulfonamide | 分子名称: | (1R)-6,7-dimethoxy-1-methyl-3,4-dihydroisoquinoline-2(1H)-sulfonamide, (1S)-6,7-dimethoxy-1-methyl-3,4-dihydroisoquinoline-2(1H)-sulfonamide, ACETATE ION, ... | 著者 | Mader, P, Brynda, J, Gitto, R, Agnello, S, Ferro, S, De Luca, L, Vullo, D, Supuran, C.T, Chimirri, A. | 登録日 | 2010-11-22 | 公開日 | 2011-04-06 | 最終更新日 | 2024-03-20 | 実験手法 | X-RAY DIFFRACTION (1.47 Å) | 主引用文献 | Structural basis for the interaction between carbonic anhydrase and 1,2,3,4-tetrahydroisoquinolin-2-ylsulfonamides. J.Med.Chem., 54, 2011
|
|
4L2O
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4l2o by Molmil](/molmil-images/mine/4l2o) | |
2ZDT
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2zdt by Molmil](/molmil-images/mine/2zdt) | Crystal Structure of human JNK3 complexed with an isoquinolone inhibitor | 分子名称: | 4-[(6-chloro-1-oxo-4-phenyl-3-propanoylisoquinolin-2(1H)-yl)methyl]benzoic acid, GLYCEROL, Mitogen-activated protein kinase 10 | 著者 | Sogabe, S, Asano, Y, Fukumoto, S, Habuka, N, Fujishima, A. | 登録日 | 2007-11-27 | 公開日 | 2008-09-23 | 最終更新日 | 2023-11-01 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Discovery, synthesis and biological evaluation of isoquinolones as novel and highly selective JNK inhibitors (2) Bioorg.Med.Chem., 16, 2008
|
|
3HXD
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3hxd by Molmil](/molmil-images/mine/3hxd) | Engineered RabGGTase in complex with a peptidomimetic inhibitor (compound 9) | 分子名称: | CALCIUM ION, Geranylgeranyl transferase type-2 subunit alpha, Geranylgeranyl transferase type-2 subunit beta, ... | 著者 | Guo, Z, Alexandrov, K, Waldmann, H, Goody, R.S, Blankenfeldt, W. | 登録日 | 2009-06-20 | 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 | Design, synthesis, and characterization of Peptide-based rab geranylgeranyl transferase inhibitors J.Med.Chem., 52, 2009
|
|
4LXA
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4lxa by Molmil](/molmil-images/mine/4lxa) | Crystal Structure of Human Beta Secretase in Complex with Compound 11a | 分子名称: | (1R,3S,4S,5R)-3-{4-amino-3-fluoro-5-[(1,1,1,3,3,3-hexafluoropropan-2-yl)oxy]benzyl}-5-[(3-tert-butylbenzyl)amino]tetrahydro-2H-thiopyran-4-ol 1-oxide, Beta-secretase 1, GLYCEROL, ... | 著者 | Rondeau, J.M, Bourgier, E. | 登録日 | 2013-07-29 | 公開日 | 2013-08-28 | 最終更新日 | 2017-11-15 | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | 主引用文献 | Discovery of cyclic sulfoxide hydroxyethylamines as potent and selective beta-site APP-cleaving enzyme 1 (BACE1) inhibitors: structure based design and in vivo reduction of amyloid beta-peptides. Bioorg.Med.Chem.Lett., 23, 2013
|
|
3OAG
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3oag by Molmil](/molmil-images/mine/3oag) | Design and optimization of new piperidines as renin inhibitors | 分子名称: | (3R,4S)-N-{2-chloro-5-[(cyclopropylamino)methyl]benzyl}-N-cyclopropyl-4-{6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]pyridin-3-yl}piperidine-3-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, Renin | 著者 | Prade, L. | 登録日 | 2010-08-05 | 公開日 | 2010-11-03 | 最終更新日 | 2020-07-29 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | Design and optimization of new piperidines as renin inhibitors. Bioorg.Med.Chem.Lett., 20, 2010
|
|
3IKD
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3ikd by Molmil](/molmil-images/mine/3ikd) | Structure-Based Design of Novel PIN1 Inhibitors (I) | 分子名称: | (2R)-2-[(1-benzothiophen-2-ylcarbonyl)amino]-3-phenylpropyl phosphate, Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 著者 | Matthews, D, Greasley, S, Ferre, R, Parge, H. | 登録日 | 2009-08-05 | 公開日 | 2009-09-22 | 最終更新日 | 2024-02-21 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Structure-based design of novel human Pin1 inhibitors (I). Bioorg.Med.Chem.Lett., 19, 2009
|
|
4I0R
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4i0r by Molmil](/molmil-images/mine/4i0r) | Crystal structure of spleen tyrosine kinase complexed with 2-(3,4,5-Trimethoxy-phenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid isopropylamide | 分子名称: | N-(propan-2-yl)-2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide, Tyrosine-protein kinase SYK | 著者 | Kuglstatter, A, Villasenor, A.G. | 登録日 | 2012-11-19 | 公開日 | 2013-10-30 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | Pyrrolopyrazines as selective spleen tyrosine kinase inhibitors. J.Med.Chem., 56, 2013
|
|
4I0S
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4i0s by Molmil](/molmil-images/mine/4i0s) | |
3IK8
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3ik8 by Molmil](/molmil-images/mine/3ik8) | |
3R21
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3r21 by Molmil](/molmil-images/mine/3r21) | Design, synthesis, and biological evaluation of pyrazolopyridine-sulfonamides as potent multiple-mitotic kinase (MMK) inhibitors (Part I) | 分子名称: | MAGNESIUM ION, N-(2-aminoethyl)-N-{5-[(1-cycloheptyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]pyridin-2-yl}methanesulfonamide, Serine/threonine-protein kinase 6 | 著者 | Zhang, L, Fan, J, Chong, J.-H, Cesena, A, Tam, B, Gilson, C, Boykin, C, Wang, D, Marcotte, D, Le Brazidec, J.-Y, Aivazian, D, Piao, J, Lundgren, K, Hong, K, Vu, K, Nguyen, K. | 登録日 | 2011-03-11 | 公開日 | 2011-08-10 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (2.9 Å) | 主引用文献 | Design, synthesis, and biological evaluation of pyrazolopyrimidine-sulfonamides as potent multiple-mitotic kinase (MMK) inhibitors (part I). Bioorg.Med.Chem.Lett., 21, 2011
|
|
2VA7
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2va7 by Molmil](/molmil-images/mine/2va7) | X-ray crystal structure of beta secretase complexed with compound 27 | 分子名称: | (6R)-2-amino-6-[2-(3'-methoxybiphenyl-3-yl)ethyl]-3,6-dimethyl-5,6-dihydropyrimidin-4(3H)-one, BETA-SECRETASE 1 ., IODIDE ION | 著者 | Edwards, P.D, Albert, J.S, Sylvester, M, Aharony, D, Andisik, D, Callaghan, O, Campbell, J.B, Carr, R.A, Chessari, G, Congreve, M, Frederickson, M, Folmer, R.H.A, Geschwindner, S, Koether, G, Kolmodin, K, Krumrine, J, Mauger, R.C, Murray, C.W, Olsson, L.L, Patel, S, Spear, N, Tian, G. | 登録日 | 2007-08-30 | 公開日 | 2007-11-13 | 最終更新日 | 2023-12-13 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | Application of Fragment-Based Lead Generation to the Discovery of Novel, Cyclic Amidine Beta-Secretase Inhibitors with Nanomolar Potency, Cellular Activity, and High Ligand Efficiency. J.Med.Chem., 50, 2007
|
|
4L7F
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4l7f by Molmil](/molmil-images/mine/4l7f) | Co-crystal Structure of JNK1 and AX13587 | 分子名称: | Mitogen-activated protein kinase 8, N-[1-(4-fluorophenyl)cyclopropyl]-4-[(trans-4-hydroxycyclohexyl)amino]imidazo[1,2-a]quinoxaline-8-carboxamide | 著者 | Walter, R.L, Ranieri, G.M, Riggs, A.M, Weissig, H, Li, B, Shreder, K.R. | 登録日 | 2013-06-13 | 公開日 | 2013-08-21 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | 主引用文献 | Hit-to-lead optimization and kinase selectivity of imidazo[1,2-a]quinoxalin-4-amine derived JNK1 inhibitors. Bioorg.Med.Chem.Lett., 23, 2013
|
|