4J06
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4j06 by Molmil](/molmil-images/mine/4j06) | |
4KB9
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4kb9 by Molmil](/molmil-images/mine/4kb9) | Crystal structure of wild-type HIV-1 protease with novel tricyclic P2-ligands GRL-0739A | 分子名称: | (3aR,3bR,4S,7aR,8aS)-decahydrofuro[2,3-b][1]benzofuran-4-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate, ACETATE ION, CHLORIDE ION, ... | 著者 | Wang, Y.-F, Agniswamy, J, Weber, I.T. | 登録日 | 2013-04-23 | 公開日 | 2013-09-04 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (1.29 Å) | 主引用文献 | Highly Potent HIV-1 Protease Inhibitors with Novel Tricyclic P2 Ligands: Design, Synthesis, and Protein-Ligand X-ray Studies. J.Med.Chem., 56, 2013
|
|
4KBK
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4kbk by Molmil](/molmil-images/mine/4kbk) | |
4KBA
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4kba by Molmil](/molmil-images/mine/4kba) | CK1d in complex with 9-[3-(4-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]-2,3,4,5-tetrahydropyrido[2,3-f][1,4]oxazepine inhibitor | 分子名称: | 9-[3-(4-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]-2,3,4,5-tetrahydropyrido[2,3-f][1,4]oxazepine, Casein kinase I isoform delta, SULFATE ION | 著者 | Liu, S. | 登録日 | 2013-04-23 | 公開日 | 2013-09-18 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (1.98 Å) | 主引用文献 | Ligand-protein interactions of selective casein kinase 1 delta inhibitors. J.Med.Chem., 56, 2013
|
|
4NRC
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4nrc by Molmil](/molmil-images/mine/4nrc) | Crystal Structure of the bromodomain of human BAZ2B in complex with compound-3 N01186 | 分子名称: | 1,2-ETHANEDIOL, Bromodomain adjacent to zinc finger domain protein 2B, N-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide, ... | 著者 | Muniz, J.R.C, Felletar, I, Chaikuad, A, Filippakopoulos, P, Ferguson, F.M, Fedorov, O, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Ciulli, A, Knapp, S, Structural Genomics Consortium (SGC) | 登録日 | 2013-11-26 | 公開日 | 2013-12-25 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (1.86 Å) | 主引用文献 | Targeting low-druggability bromodomains: fragment based screening and inhibitor design against the BAZ2B bromodomain. J.Med.Chem., 56, 2013
|
|
4NCE
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4nce by Molmil](/molmil-images/mine/4nce) | Influenza polymerase basic protein 2 (PB2) bound to 7-methyl-GTP | 分子名称: | 7N-METHYL-8-HYDROGUANOSINE-5'-TRIPHOSPHATE, 9,10-dioxo-9,10-dihydroanthracene-2,6-disulfonic acid, Polymerase basic protein 2 | 著者 | Jacobs, M.D. | 登録日 | 2013-10-24 | 公開日 | 2014-07-30 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | Discovery of a Novel, First-in-Class, Orally Bioavailable Azaindole Inhibitor (VX-787) of Influenza PB2. J.Med.Chem., 57, 2014
|
|
4JU6
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4ju6 by Molmil](/molmil-images/mine/4ju6) | Crystal structure of hcv ns5b polymerase in complex with compound 24 | 分子名称: | 2-{[(trans-4-methylcyclohexyl)carbonyl](propan-2-yl)amino}-5-phenoxybenzoic acid, Genome polyprotein, MAGNESIUM ION | 著者 | Coulombe, R. | 登録日 | 2013-03-24 | 公開日 | 2013-11-27 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | Anthranilic acid-based Thumb Pocket 2 HCV NS5B polymerase inhibitors with sub-micromolar potency in the cell-based replicon assay. Bioorg.Med.Chem.Lett., 23, 2013
|
|
4MCC
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4mcc by Molmil](/molmil-images/mine/4mcc) | HinTrmD in complex with N-[4-(AMINOMETHYL)BENZYL]-4-OXO-3,4-DIHYDROTHIENO[2,3-D]PYRIMIDINE-5-CARBOXAMIDE | 分子名称: | N-[4-(aminomethyl)benzyl]-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-5-carboxamide, tRNA (guanine-N(1)-)-methyltransferase | 著者 | Olivier, N.B, Hill, P. | 登録日 | 2013-08-21 | 公開日 | 2013-09-04 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | 主引用文献 | Selective Inhibitors of Bacterial t-RNA-(N(1)G37) Methyltransferase (TrmD) That Demonstrate Novel Ordering of the Lid Domain. J.Med.Chem., 56, 2013
|
|
3G8I
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3g8i by Molmil](/molmil-images/mine/3g8i) | Aleglitazar, a new, potent, and balanced PPAR alpha/gamma agonist for the treatment of type II diabetes | 分子名称: | (2S)-2-methoxy-3-{4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl}propanoic acid, Nuclear receptor coactivator 1, Peroxisome proliferator-activated receptor alpha | 著者 | Benz, J, Bernardeau, A, Binggeli, A, Blum, D, Boehringer, M, Grether, U, Hilpert, H, Kuhn, B, Maerki, H.P, Meyer, M, Puentener, K, Raab, S, Ruf, A, Schlatter, D, Gsell, B, Stihle, M, Mohr, P. | 登録日 | 2009-02-12 | 公開日 | 2009-06-02 | 最終更新日 | 2023-11-01 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | Aleglitazar, a new, potent, and balanced dual PPARalpha/gamma agonist for the treatment of type II diabetes. Bioorg.Med.Chem.Lett., 19, 2009
|
|
4GFN
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4gfn by Molmil](/molmil-images/mine/4gfn) | Pyrrolopyrimidine inhibitors of dna gyrase b and topoisomerase iv, part i: structure guided discovery and optimization of dual targeting agents with potent, broad-spectrum enzymatic | 分子名称: | (1R,5S,6s)-3-[5-chloro-6-ethyl-2-(pyrimidin-5-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-amine, DNA gyrase subunit B, GLYCEROL | 著者 | Bensen, D.C, Trzoss, M, Tari, L.W. | 登録日 | 2012-08-03 | 公開日 | 2013-02-13 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Pyrrolopyrimidine inhibitors of DNA gyrase B (GyrB) and topoisomerase IV (ParE). Part I: Structure guided discovery and optimization of dual targeting agents with potent, broad-spectrum enzymatic activity. Bioorg.Med.Chem.Lett., 23, 2013
|
|
4GEE
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4gee by Molmil](/molmil-images/mine/4gee) | Pyrrolopyrimidine inhibitors of DNA gyrase B and topoisomerase IV, part I: structure guided discovery and optimization of dual targeting agents with potent, broad-spectrum enzymatic activity. | 分子名称: | (1R,5S,6s)-3-[5-chloro-6-ethyl-2-(pyrimidin-5-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-amine, DNA gyrase subunit B, GLYCEROL | 著者 | Bensen, D.C, Chen, Z, Tari, L.W. | 登録日 | 2012-08-01 | 公開日 | 2013-02-13 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | 主引用文献 | Pyrrolopyrimidine inhibitors of DNA gyrase B (GyrB) and topoisomerase IV (ParE). Part I: Structure guided discovery and optimization of dual targeting agents with potent, broad-spectrum enzymatic activity. Bioorg.Med.Chem.Lett., 23, 2013
|
|
4NR9
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4nr9 by Molmil](/molmil-images/mine/4nr9) | Crystal Structure of the bromodomain of human BAZ2B in complex with acetylated lysine | 分子名称: | 1,2-ETHANEDIOL, Bromodomain adjacent to zinc finger domain protein 2B, N(6)-ACETYLLYSINE | 著者 | Chaikuad, A, Felletar, I, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | 登録日 | 2013-11-26 | 公開日 | 2013-12-25 | 最終更新日 | 2023-12-06 | 実験手法 | X-RAY DIFFRACTION (1.98 Å) | 主引用文献 | Targeting low-druggability bromodomains: fragment based screening and inhibitor design against the BAZ2B bromodomain. J.Med.Chem., 56, 2013
|
|
4JJU
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4jju by Molmil](/molmil-images/mine/4jju) | Crystal structure of HCV NS5B polymerase in complex with COMPOUND 29 | 分子名称: | 1-(2,4-difluorobenzyl)-6-{[3-(trifluoromethyl)pyridin-2-yl]oxy}quinazolin-4(1H)-one, GLYCEROL, Genome polyprotein, ... | 著者 | Coulombe, R. | 登録日 | 2013-03-08 | 公開日 | 2013-06-12 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (1.91 Å) | 主引用文献 | Structure-based design of novel HCV NS5B thumb pocket 2 allosteric inhibitors with submicromolar gt1 replicon potency: Discovery of a quinazolinone chemotype. Bioorg.Med.Chem.Lett., 23, 2013
|
|
4JU7
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4ju7 by Molmil](/molmil-images/mine/4ju7) | Crystal structure of hcv ns5b polymerase in complex with compound 24 | 分子名称: | 2-{[(trans-4-methylcyclohexyl)carbonyl](propan-2-yl)amino}-5-phenoxybenzoic acid, Genome polyprotein, MAGNESIUM ION | 著者 | Coulombe, R. | 登録日 | 2013-03-24 | 公開日 | 2013-11-27 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | Anthranilic acid-based Thumb Pocket 2 HCV NS5B polymerase inhibitors with sub-micromolar potency in the cell-based replicon assay. Bioorg.Med.Chem.Lett., 23, 2013
|
|
2QQ7
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2qq7 by Molmil](/molmil-images/mine/2qq7) | Crystal structure of drug resistant SRC kinase domain with irreversible inhibitor | 分子名称: | (2E)-N-{4-[(3-bromophenyl)amino]quinazolin-6-yl}-4-(dimethylamino)but-2-enamide, Proto-oncogene tyrosine-protein kinase Src | 著者 | Michalczyk, A, Rode, H.B, Gruetter, C, Rauh, D. | 登録日 | 2007-07-26 | 公開日 | 2008-03-11 | 最終更新日 | 2021-10-20 | 実験手法 | X-RAY DIFFRACTION (2.38 Å) | 主引用文献 | Structural insights into how irreversible inhibitors can overcome drug resistance in EGFR. Bioorg.Med.Chem., 16, 2008
|
|
2QI8
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2qi8 by Molmil](/molmil-images/mine/2qi8) | Crystal structure of drug resistant SRC kinase domain | 分子名称: | GLYCEROL, Proto-oncogene tyrosine-protein kinase Src | 著者 | Michalczyk, A, Rode, H.B, Gruetter, C, Rauh, D. | 登録日 | 2007-07-03 | 公開日 | 2008-03-18 | 最終更新日 | 2024-02-21 | 実験手法 | X-RAY DIFFRACTION (2.32 Å) | 主引用文献 | Structural insights into how irreversible inhibitors can overcome drug resistance in EGFR. Bioorg.Med.Chem., 16, 2008
|
|
4JJS
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4jjs by Molmil](/molmil-images/mine/4jjs) | Crystal structure of HCV NS5B polymerase in complex with COMPOUND 2 | 分子名称: | 2-{[(trans-4-methylcyclohexyl)carbonyl](propan-2-yl)amino}-5-[2-(trifluoromethyl)phenoxy]benzoic acid, Genome polyprotein, MAGNESIUM ION | 著者 | Coulombe, R. | 登録日 | 2013-03-08 | 公開日 | 2013-06-12 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | Structure-based design of novel HCV NS5B thumb pocket 2 allosteric inhibitors with submicromolar gt1 replicon potency: Discovery of a quinazolinone chemotype. Bioorg.Med.Chem.Lett., 23, 2013
|
|
4JU3
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4ju3 by Molmil](/molmil-images/mine/4ju3) | Crystal structure of hcv ns5b polymerase in complex with compound 8 | 分子名称: | 5-(4-carboxyphenoxy)-2-{[(4-methylphenyl)sulfonyl]amino}benzoic acid, Genome polyprotein, MAGNESIUM ION | 著者 | Coulombe, R. | 登録日 | 2013-03-24 | 公開日 | 2013-11-27 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Anthranilic acid-based Thumb Pocket 2 HCV NS5B polymerase inhibitors with sub-micromolar potency in the cell-based replicon assay. Bioorg.Med.Chem.Lett., 23, 2013
|
|
3H0Q
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3h0q by Molmil](/molmil-images/mine/3h0q) | |
3DDF
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3ddf by Molmil](/molmil-images/mine/3ddf) | GOLGI MANNOSIDASE II complex with (3R,4R,5R)-3,4-Dihydroxy-5-({[(1R)-2-hydroxy-1 phenylethyl]amino}methyl) pyrrolidin-2-one | 分子名称: | (3R,4R,5R)-3,4-dihydroxy-5-({[(1R)-2-hydroxy-1-phenylethyl]amino}methyl)pyrrolidin-2-one, (4R)-2-METHYLPENTANE-2,4-DIOL, (4S)-2-METHYL-2,4-PENTANEDIOL, ... | 著者 | Kuntz, D.A, Rose, D.R, Hoffman, D. | 登録日 | 2008-06-05 | 公開日 | 2008-07-01 | 最終更新日 | 2023-08-30 | 実験手法 | X-RAY DIFFRACTION (1.2 Å) | 主引用文献 | Functionalized pyrrolidine inhibitors of human type II alpha-mannosidases as anti-cancer agents: optimizing the fit to the active site Bioorg.Med.Chem., 16, 2008
|
|
3H0J
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3h0j by Molmil](/molmil-images/mine/3h0j) | |
3HHK
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3hhk by Molmil](/molmil-images/mine/3hhk) | HCV NS5b polymerase complex with a substituted benzothiadizine | 分子名称: | 2-({(3R)-3-[(3S)-1-(3-methylbutyl)-2,4-dioxo-1,2,3,4-tetrahydroquinolin-3-yl]-1,1-dioxido-3,4-dihydro-2H-1,2,4-benzothiadiazin-7-yl}oxy)acetamide, HCV NS5 polymerase | 著者 | Concha, N.O, Singh, O. | 登録日 | 2009-05-15 | 公開日 | 2009-09-08 | 最終更新日 | 2024-02-21 | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | 主引用文献 | Substituted benzothiadizine inhibitors of Hepatitis C virus polymerase. Bioorg.Med.Chem.Lett., 19, 2009
|
|
3HPT
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3hpt by Molmil](/molmil-images/mine/3hpt) | Crystal structure of human FxA in complex with (S)-2-cyano-1-(2-methylbenzofuran-5-yl)-3-(2-oxo-1-(2-oxo-2-(pyrrolidin-1-yl)ethyl)azepan-3-yl)guanidine | 分子名称: | 1-cyano-2-(2-methyl-1-benzofuran-5-yl)-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ACETATE ION, ... | 著者 | Klei, H.E, Ghosh, K, Rushith, A, Kish, K. | 登録日 | 2009-06-04 | 公開日 | 2009-11-17 | 最終更新日 | 2017-11-01 | 実験手法 | X-RAY DIFFRACTION (2.19 Å) | 主引用文献 | Cyanoguanidine-based lactam derivatives as a novel class of orally bioavailable factor Xa inhibitors. Bioorg.Med.Chem.Lett., 19, 2009
|
|
2IHQ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2ihq by Molmil](/molmil-images/mine/2ihq) | |
4DFG
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4dfg by Molmil](/molmil-images/mine/4dfg) | Crystal Structure of Wild-type HIV-1 Protease with Cyclopentyltetrahydro- furanyl Urethanes as P2-ligand, GRL-0249A | 分子名称: | CHLORIDE ION, Protease, SODIUM ION, ... | 著者 | Wang, Y.-F, Agniswamy, J, Weber, I.T. | 登録日 | 2012-01-23 | 公開日 | 2012-03-21 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (1.23 Å) | 主引用文献 | Substituent effects on P2-cyclopentyltetrahydrofuranyl urethanes: Design, synthesis, and X-ray studies of potent HIV-1 protease inhibitors. Bioorg.Med.Chem.Lett., 22, 2012
|
|