6T62
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6t62 by Molmil](/molmil-images/mine/6t62) | |
4M6Q
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4m6q by Molmil](/molmil-images/mine/4m6q) | Identification of Amides Derived From 1H-Pyrazolo[3,4-b]pyridine-5-carboxylic Acid as Potent Inhibitors of Human Nicotinamide Phosphoribosyltransferase (NAMPT) | 分子名称: | 1-(5-O-phosphono-beta-D-ribofuranosyl)-N-(4-{[3-(trifluoromethyl)phenyl]sulfonyl}benzyl)-1H-pyrazolo[3,4-b]pyridine-5-carboxamide, Nicotinamide phosphoribosyltransferase, PHOSPHATE ION, ... | 著者 | Giannetti, A.M, Zheng, X, Skelton, N, Wang, W, Bravo, B, Feng, Y, Gunzner-Toste, J, Ho, Y, Hua, R, Wang, C, Zhao, Q, Liederer, B.M, Liu, Y, O'Brien, T, Oeh, J, Sampath, D, Shen, Y, Wang, L, Wu, H, Xiao, Y, Yuen, P, Zak, M, Zhao, G, Dragovich, P.S. | 登録日 | 2013-08-10 | 公開日 | 2013-09-25 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (2.406 Å) | 主引用文献 | Identification of amides derived from 1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid as potent inhibitors of human nicotinamide phosphoribosyltransferase (NAMPT). Bioorg.Med.Chem.Lett., 23, 2013
|
|
5FX6
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5fx6 by Molmil](/molmil-images/mine/5fx6) | Novel inhibitors of human rhinovirus 3C protease | 分子名称: | RHINOVIRUS 3C PROTEASE, ethyl (4R)-4-[[(2S,4S)-1-[(2S)-3-methyl-2-[(5-methyl-1,2-oxazol-3-yl)carbonylamino]butanoyl]-4-phenyl-pyrrolidin-2-yl]carbonylamino]-5-[(3S)-2-oxidanylidenepyrrolidin-3-yl]pentanoate | 著者 | Kawatkar, S, Ek, M, Hoesch, V, Gagnon, M, Nilsson, E, Lister, T, Olsson, L, Patel, J, Yu, Q. | 登録日 | 2016-02-24 | 公開日 | 2016-06-22 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.45 Å) | 主引用文献 | Design and Structure-Activity Relationships of Novel Inhibitors of Human Rhinovirus 3C Protease. Bioorg.Med.Chem.Lett., 26, 2016
|
|
6T7Z
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6t7z by Molmil](/molmil-images/mine/6t7z) | KEAP1 IN COMPLEX WITH COMPOUND 44 | 分子名称: | ACE-CYS-ASA-4FB-GLU-THR-GLY-GLU-CYS-NH2, ACETATE ION, Kelch-like ECH-associated protein 1 | 著者 | Colarusso, S. | 登録日 | 2019-10-23 | 公開日 | 2020-09-09 | 最終更新日 | 2024-06-26 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Optimization of linear and cyclic peptide inhibitors of KEAP1-NRF2 protein-protein interaction. Bioorg.Med.Chem., 28, 2020
|
|
6T8P
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6t8p by Molmil](/molmil-images/mine/6t8p) | HKATII IN COMPLEX WITH LIGAND (2R)-N-benzyl-1-[6-methyl-5-(oxan-4-yl)-7-oxo-6H,7H-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide | 分子名称: | 1,2-ETHANEDIOL, 3,5-bis(fluoranyl)-~{N}-[5-[(2~{R})-2-(3-fluorophenyl)-3-methyl-butyl]-1,3,4-thiadiazol-2-yl]benzenesulfonamide, IODIDE ION, ... | 著者 | Blaesse, M, Venalainen, J. | 登録日 | 2019-10-24 | 公開日 | 2020-03-04 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (2.02 Å) | 主引用文献 | Discovery of sulfonamides and 9-oxo-2,8-diazaspiro[5,5]undecane-2-carboxamides as human kynurenine aminotransferase 2 (KAT2) inhibitors. Bioorg.Med.Chem.Lett., 30, 2020
|
|
6T98
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6t98 by Molmil](/molmil-images/mine/6t98) | Trypanothione Reductase from Leishmania infantum in complex with 9a | 分子名称: | 4-[3-methyl-1-[4-[4-(2-phenylethyl)-1,3-thiazol-2-yl]-3-(2-piperidin-4-ylethoxy)phenyl]-1,2,3-triazol-3-ium-4-yl]butan-1-amine, DIMETHYL SULFOXIDE, FLAVIN-ADENINE DINUCLEOTIDE, ... | 著者 | Carriles, A.A, Hermoso, J.A. | 登録日 | 2019-10-26 | 公開日 | 2020-11-18 | 最終更新日 | 2024-02-07 | 実験手法 | X-RAY DIFFRACTION (3 Å) | 主引用文献 | Identification of 1,2,3-triazolium salt-based inhibitors of Leishmania infantum trypanothione disulfide reductase with enhanced antileishmanial potency in cellulo and increased selectivity. Eur.J.Med.Chem., 244, 2022
|
|
6T9V
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6t9v by Molmil](/molmil-images/mine/6t9v) | Bovine Trypsin in complex with the synthetic inhibitor (S)-3-(3-(4-(3-(tert-butyl)ureido)piperidin-1-yl)-2-((3'-fluoro-4'-(hydroxymethyl)-[1,1'-biphenyl])-3-sulfonamido)-3-oxopropyl)benzimidamide (MI-1904) | 分子名称: | 1-~{tert}-butyl-3-[1-[(2~{S})-3-(3-carbamimidoylphenyl)-2-[[3-[3-fluoranyl-4-(hydroxymethyl)phenyl]phenyl]sulfonylamino ]propanoyl]piperidin-4-yl]urea, CALCIUM ION, Cationic Trypsin, ... | 著者 | Merkl, S, Keils, A, Mueller, J.M, Pilgram, O, Steinmetzer, T. | 登録日 | 2019-10-28 | 公開日 | 2020-11-18 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.12642729 Å) | 主引用文献 | Improving the selectivity of 3-amidinophenylalanine-derived matriptase inhibitors Eur.J.Med.Chem., 2022
|
|
3CN1
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3cn1 by Molmil](/molmil-images/mine/3cn1) | |
3WYX
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3wyx by Molmil](/molmil-images/mine/3wyx) | CRYSTAL STRUCTURE OF HUMAN MPS1 CATALYTIC DOMAIN IN COMPLEX WITH 6-((3-(cyanomethoxy)-4-(1-methyl-1H-pyrazol-4-yl)phenyl)amino)-2-(cyclohexylamino)nicotinonitrile | 分子名称: | 6-{[3-(cyanomethoxy)-4-(1-methyl-1H-pyrazol-4-yl)phenyl]amino}-2-(cyclohexylamino)pyridine-3-carbonitrile, Dual specificity protein kinase TTK, IODIDE ION | 著者 | Kusakabe, K, Ide, N, Daigo, Y, Itoh, T, Yamamoto, T, Kojima, E, Mitsuoka, Y, Tadano, G, Tagashira, S, Higashino, K, Okano, Y, Sato, Y, Inoue, M, Iguchi, M, Kanazawa, T, Ishioka, Y, Dohi, K, Kido, Y, Sakamoto, S, Ando, S, Maeda, M, Higaki, M, Yoshizawa, H, Mura, H, Nakamura, Y. | 登録日 | 2014-09-09 | 公開日 | 2015-04-08 | 最終更新日 | 2024-05-29 | 実験手法 | X-RAY DIFFRACTION (2.9 Å) | 主引用文献 | A unique hinge binder of extremely selective aminopyridine-based Mps1 (TTK) kinase inhibitors with cellular activity. Bioorg.Med.Chem., 23, 2015
|
|
6T6P
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6t6p by Molmil](/molmil-images/mine/6t6p) | Crystal structure of Klebsiella pneumoniae FabG2(NADH-dependent) at 1.57 A resolution | 分子名称: | 3-oxoacyl-[acyl-carrier protein] reductase, GLYCEROL, PHOSPHATE ION | 著者 | Vella, P, Schnell, R, Lindqvist, Y, Schneider, G. | 登録日 | 2019-10-18 | 公開日 | 2020-11-18 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.57 Å) | 主引用文献 | A FabG inhibitor targeting an allosteric binding site inhibits several orthologs from Gram-negative ESKAPE pathogens. Bioorg.Med.Chem., 30, 2021
|
|
6T7M
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6t7m by Molmil](/molmil-images/mine/6t7m) | |
5EIF
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5eif by Molmil](/molmil-images/mine/5eif) | |
5EHG
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5ehg by Molmil](/molmil-images/mine/5ehg) | |
4EJ2
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4ej2 by Molmil](/molmil-images/mine/4ej2) | Crystal structure of GPb in complex with DK10 | 分子名称: | 1-(beta-D-glucopyranosyl)-5-(hept-1-yn-1-yl)pyrimidine-2,4(1H,3H)-dione, Glycogen phosphorylase, muscle form | 著者 | Kantsadi, A.L, Skamnaki, V.T, Leonidas, D.D. | 登録日 | 2012-04-06 | 公開日 | 2012-07-25 | 最終更新日 | 2023-12-06 | 実験手法 | X-RAY DIFFRACTION (2.65 Å) | 主引用文献 | The binding of C5-alkynyl and alkylfurano[2,3-d]pyrimidine glucopyranonucleosides to glycogen phosphorylase b: Synthesis, biochemical and biological assessment. Eur.J.Med.Chem., 54, 2012
|
|
4IA7
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4ia7 by Molmil](/molmil-images/mine/4ia7) | Diastereotopic and Deuterium Effects in Gemini | 分子名称: | 21-NOR-9,10-SECOCHOLESTA-5,7,10(19)-TRIENE-1,3,25-TRIOL, 20-(4-HYDROXY-4-METHYLPENTYL)-, (1A,3B,5Z,7E), ... | 著者 | Maehr, H, Rochel, N, Suh, N, Uskokovic, M. | 登録日 | 2012-12-06 | 公開日 | 2013-04-24 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | 主引用文献 | Diastereotopic and deuterium effects in gemini. J.Med.Chem., 56, 2013
|
|
6T95
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6t95 by Molmil](/molmil-images/mine/6t95) | Trypanothione Reductase from Leismania infantum in complex with 4a | 分子名称: | 1-[2-[5-[4-(4-azanylbutyl)-3-methyl-1,2,3-triazol-3-ium-1-yl]-2-[4-(2-phenylethyl)-1,3-thiazol-2-yl]phenoxy]ethyl]imidazolidin-2-one, DIMETHYL SULFOXIDE, FLAVIN-ADENINE DINUCLEOTIDE, ... | 著者 | Carriles, A.A, Hermoso, J.A. | 登録日 | 2019-10-25 | 公開日 | 2020-11-18 | 最終更新日 | 2024-02-07 | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | 主引用文献 | Identification of 1,2,3-triazolium salt-based inhibitors of Leishmania infantum trypanothione disulfide reductase with enhanced antileishmanial potency in cellulo and increased selectivity. Eur.J.Med.Chem., 244, 2022
|
|
2OHP
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2ohp by Molmil](/molmil-images/mine/2ohp) | X-ray crystal structure of beta secretase complexed with compound 3 | 分子名称: | 6-[2-(1H-INDOL-6-YL)ETHYL]PYRIDIN-2-AMINE, Beta-secretase 1, DIMETHYL SULFOXIDE, ... | 著者 | Patel, S. | 登録日 | 2007-01-10 | 公開日 | 2007-05-01 | 最終更新日 | 2023-08-30 | 実験手法 | X-RAY DIFFRACTION (2.25 Å) | 主引用文献 | Application of fragment screening by X-ray crystallography to the discovery of aminopyridines as inhibitors of beta-secretase. J.Med.Chem., 50, 2007
|
|
2XG4
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2xg4 by Molmil](/molmil-images/mine/2xg4) | E. coli P pilus chaperone-subunit complex PapD-PapH bound to pilus biogenesis inhibitor, pilicide 2c | 分子名称: | (3R)-8-CYCLOPROPYL-6-(MORPHOLIN-4-YLMETHYL)-7-(1-NAPHTHYLMETHYL)-5-OXO-2,3-DIHYDRO-5H-[1,3]THIAZOLO[3,2-A]PYRIDINE-3-CARBOXYLIC ACID, CHAPERONE PROTEIN PAPD, COBALT (II) ION, ... | 著者 | Remaut, H, Phan, G, Buelens, F, Chorell, E, Pinkner, J.S, Edvinsson, S, Almqvist, F, Hultgren, S.J, Waksman, G. | 登録日 | 2010-05-30 | 公開日 | 2010-07-14 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | 主引用文献 | Design and Synthesis of C-2 Substituted Thiazolo and Dihydrothiazolo Ring-Fused 2-Pyridones: Pilicides with Increased Antivirulence Activity. J.Med.Chem., 53, 2010
|
|
4IA1
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4ia1 by Molmil](/molmil-images/mine/4ia1) | Diastereotopic and Deuterium Effects in Gemini | 分子名称: | 21-NOR-9,10-SECOCHOLESTA-5,7,10(19)-TRIENE-1,3,25-TRIOL, 20-(4-HYDROXY-4-METHYLPENTYL)-, (1A,3B,5Z,7E), ... | 著者 | Maehr, H, Rochel, N, Suh, N, Uskokovic, M. | 登録日 | 2012-12-06 | 公開日 | 2013-04-24 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (2.44 Å) | 主引用文献 | Diastereotopic and deuterium effects in gemini. J.Med.Chem., 56, 2013
|
|
1XY8
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1xy8 by Molmil](/molmil-images/mine/1xy8) | NMR strcutre of sst1-selective somatostatin (SRIF) analog 1 | 分子名称: | SST1-selective somatosatin analog | 著者 | Grace, C.R.R, Durrer, L, Koerber, S.C, Erchegyi, J, Reubi, J.C, Rivier, J.E, Riek, R. | 登録日 | 2004-11-09 | 公開日 | 2005-02-15 | 最終更新日 | 2022-03-02 | 実験手法 | SOLUTION NMR | 主引用文献 | Somatostatin receptor 1 selective analogues: 4. Three-dimensional consensus structure by NMR J.Med.Chem., 48, 2005
|
|
6T7V
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6t7v by Molmil](/molmil-images/mine/6t7v) | KEAP1 IN COMPLEX WITH PEPTIDE 8 | 分子名称: | ACETATE ION, Kelch-like ECH-associated protein 1, LEU-ASP-PRO-GLU-THR-GLY-GLU-PHE-LEU | 著者 | Colarusso, S. | 登録日 | 2019-10-23 | 公開日 | 2020-09-09 | 最終更新日 | 2020-10-28 | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | 主引用文献 | Optimization of linear and cyclic peptide inhibitors of KEAP1-NRF2 protein-protein interaction. Bioorg.Med.Chem., 28, 2020
|
|
6T8Q
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6t8q by Molmil](/molmil-images/mine/6t8q) | HKATII IN COMPLEX WITH LIGAND (2R)-N-benzyl-1-[6-methyl-5-(oxan-4-yl)-7-oxo-6H,7H-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide | 分子名称: | (2~{R})-1-[6-methyl-5-(oxan-4-yl)-7-oxidanylidene-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]-~{N}-(phenylmethyl)pyrrolidine-2-carboxamide, ACETATE ION, CADMIUM ION, ... | 著者 | Blaesse, M, Venalainen, J. | 登録日 | 2019-10-24 | 公開日 | 2020-03-04 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (2.51 Å) | 主引用文献 | Discovery of sulfonamides and 9-oxo-2,8-diazaspiro[5,5]undecane-2-carboxamides as human kynurenine aminotransferase 2 (KAT2) inhibitors. Bioorg.Med.Chem.Lett., 30, 2020
|
|
6TMB
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6tmb by Molmil](/molmil-images/mine/6tmb) | |
3ZM6
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3zm6 by Molmil](/molmil-images/mine/3zm6) | CRYSTAL STRUCTURE OF MURF LIGASE IN COMPLEX WITH CYANOTHIOPHENE INHIBITOR | 分子名称: | N-(6-(4-(2h-tetrazol-5-yl)benzyl)-3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-2,4-dichloro-5-(morpholinosulfonyl)benzamide, UDP-N-ACETYLMURAMOYL-TRIPEPTIDE--D-ALANYL-D-ALANINE LIGASE | 著者 | Hrast, M, Turk, S, Sosic, I, Knez, D, Randall, C.P, Barreteau, H, Contreras-Martel, C, Dessen, A, ONeill, A.J, Mengin-Lecreulx, D, Blanot, D, Gobec, S. | 登録日 | 2013-02-05 | 公開日 | 2013-07-03 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (1.84 Å) | 主引用文献 | Structure-Activity Relationships of New Cyanothiophene Inhibitors of the Essential Peptidoglycan Biosynthesis Enzyme Murf. Eur.J.Med.Chem., 66C, 2013
|
|
6RD0
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6rd0 by Molmil](/molmil-images/mine/6rd0) | Human MMP12 catalytic domain in complex with AP280 | 分子名称: | ACETOHYDROXAMIC ACID, CALCIUM ION, Macrophage metalloelastase, ... | 著者 | Calderone, V, Fragai, M, Luchinat, C. | 登録日 | 2019-04-12 | 公開日 | 2020-02-19 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Exploration of zinc-binding groups for the design of inhibitors for the oxytocinase subfamily of M1 aminopeptidases. Bioorg.Med.Chem., 27, 2019
|
|