7K1P
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7K27
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![BU of 7k27 by Molmil](/molmil-images/mine/7k27) | Crystal structure of the tandem bromodomain (BD1, BD2) of human TAF1 bound to ATR inhibitor AZ20 | 分子名称: | 1,2-ETHANEDIOL, 4-{4-[(3R)-3-methylmorpholin-4-yl]-6-[1-(methylsulfonyl)cyclopropyl]pyrimidin-2-yl}-1H-indole, DIMETHYL SULFOXIDE, ... | 著者 | Karim, M.R, Schonbrunn, E. | 登録日 | 2020-09-08 | 公開日 | 2021-09-22 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | 主引用文献 | Discovery of Dual TAF1-ATR Inhibitors and Ligand-Induced Structural Changes of the TAF1 Tandem Bromodomain. J.Med.Chem., 65, 2022
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7K3O
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7K6F
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![BU of 7k6f by Molmil](/molmil-images/mine/7k6f) | Crystal structure of the tandem bromodomain (BD1, BD2) of human TAF1 in complex with MES (2-(N-morpholino)ethanesulfonic acid) | 分子名称: | 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ACETATE ION, ... | 著者 | Karim, M.R, Bikowitz, M.J, Schonbrunn, E. | 登録日 | 2020-09-20 | 公開日 | 2021-09-22 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.86 Å) | 主引用文献 | Discovery of Dual TAF1-ATR Inhibitors and Ligand-Induced Structural Changes of the TAF1 Tandem Bromodomain. J.Med.Chem., 65, 2022
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7K42
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![BU of 7k42 by Molmil](/molmil-images/mine/7k42) | Crystal structure of the second bromodomain (BD2) of human TAF1 bound to dioxane | 分子名称: | 1,2-ETHANEDIOL, 1,4-DIETHYLENE DIOXIDE, SULFATE ION, ... | 著者 | Karim, M.R, Schonbrunn, E. | 登録日 | 2020-09-14 | 公開日 | 2021-09-22 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | 主引用文献 | Discovery of Dual TAF1-ATR Inhibitors and Ligand-Induced Structural Changes of the TAF1 Tandem Bromodomain. J.Med.Chem., 65, 2022
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1AY6
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![BU of 1ay6 by Molmil](/molmil-images/mine/1ay6) | THROMBIN INHIBITOR FROM THEONALLA, CYCLOTHEANAMIDE-BASED MACROCYCLIC TRIPEPTIDE MOTIF | 分子名称: | HIRUGEN, THROMBIN HEAVY CHAIN, THROMBIN LIGHT CHAIN, ... | 著者 | Ganesh, V, Maryanoff, B.E, Tulinsky, A. | 登録日 | 1997-11-14 | 公開日 | 1998-03-18 | 最終更新日 | 2023-08-02 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Novel thrombin inhibitors that are based on a macrocyclic tripeptide motif Bioorg.Med.Chem.Lett., 6, 1996
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5IW8
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![BU of 5iw8 by Molmil](/molmil-images/mine/5iw8) | Mycobacterium tuberculosis CysM in complex with the Urea-scaffold inhibitor 4 [5-(3-([1,1'-Biphenyl]-3-yl)ureido)-2-hydroxybenzoic acid] | 分子名称: | 5-{[([1,1'-biphenyl]-3-yl)carbamoyl]amino}-2-hydroxybenzoic acid, O-phosphoserine sulfhydrylase, PYRIDOXAL-5'-PHOSPHATE, ... | 著者 | Brunner, K, Schnell, R, Schneider, G. | 登録日 | 2016-03-22 | 公開日 | 2016-08-17 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (2.04 Å) | 主引用文献 | Inhibitors of the Cysteine Synthase CysM with Antibacterial Potency against Dormant Mycobacterium tuberculosis. J.Med.Chem., 59, 2016
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6P0P
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![BU of 6p0p by Molmil](/molmil-images/mine/6p0p) | Human beta-tryptase co-crystal structure with 5-{4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl}-2-(3'-{4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl}-[1,1'-biphenyl]-3-yl)-2-hydroxy-2H-1,3,2-benzodioxaborol-2-uide | 分子名称: | (3'-{4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl}[1,1'-biphenyl]-3-yl){4-[3-(aminomethyl)phenyl]piperidin-1-yl}[3,4-di(hydroxy-kappaO)phenyl]methanonato(2-)hydroxyborate(1-), 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, SULFATE ION, ... | 著者 | Giardina, S.F, Pingle, M.R, Werner, D.S, Feinberg, P.B, Foreman, K.W, Bergstrom, D.E, Arnold, L.D, Barany, F. | 登録日 | 2019-05-17 | 公開日 | 2020-03-25 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (2.55 Å) | 主引用文献 | Novel, Self-Assembling Dimeric Inhibitors of Human beta Tryptase. J.Med.Chem., 63, 2020
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6P5W
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![BU of 6p5w by Molmil](/molmil-images/mine/6p5w) | Structure of DCN1 bound to 3-methyl-N-((4S,5S)-3-methyl-6-oxo-1-phenyl-4-(p-tolyl)-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridin-5-yl)benzamide | 分子名称: | 3-methyl-N-[(4S,5S)-3-methyl-4-(4-methylphenyl)-6-oxo-1-phenyl-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridin-5-yl]benzamide, Lysozyme,DCN1-like protein 1 chimera | 著者 | Guy, R.K, Kim, H.S, Hammill, J.T, Scott, D.C, Schulman, B.A. | 登録日 | 2019-05-31 | 公開日 | 2019-09-11 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (1.69 Å) | 主引用文献 | Discovery of Novel Pyrazolo-pyridone DCN1 Inhibitors Controlling Cullin Neddylation. J.Med.Chem., 62, 2019
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5FEQ
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![BU of 5feq by Molmil](/molmil-images/mine/5feq) | EGFR KINASE DOMAIN IN COMPLEX WITH A COVALENT AMINOBENZIMIDAZOLE | 分子名称: | Epidermal growth factor receptor, ~{N}-[1-[(3~{R})-1-[4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methyl-benzimidazol-2-yl]-2-methyl-pyridine-4-carboxamide | 著者 | DiDonato, M, Spraggon, G. | 登録日 | 2015-12-17 | 公開日 | 2016-07-27 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (3.4 Å) | 主引用文献 | Discovery of (R,E)-N-(7-Chloro-1-(1-[4-(dimethylamino)but-2-enoyl]azepan-3-yl)-1H-benzo[d]imidazol-2-yl)-2-methylisonicotinamide (EGF816), a Novel, Potent, and WT Sparing Covalent Inhibitor of Oncogenic (L858R, ex19del) and Resistant (T790M) EGFR Mutants for the Treatment of EGFR Mutant Non-Small-Cell Lung Cancers. J.Med.Chem., 59, 2016
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5G0C
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![BU of 5g0c by Molmil](/molmil-images/mine/5g0c) | An unusual natural product primary sulfonamide: synthesis, carbonic anhydrase inhibition and protein x-ray structure of Psammaplin C | 分子名称: | CARBONIC ANHYDRASE 2, ETHANOL, SODIUM ION, ... | 著者 | Mujumdar, P, Supuran, C.T, Peat, T.S, Poulsen, S.A. | 登録日 | 2016-03-17 | 公開日 | 2016-05-25 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.28 Å) | 主引用文献 | An Unusual Natural Product Primary Sulfonamide: Synthesis, Carbonic Anhydrase Inhibition and Protein X-Ray Structures of Psammaplin C. J.Med.Chem., 59, 2016
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7KQJ
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![BU of 7kqj by Molmil](/molmil-images/mine/7kqj) | CRYSTAL STRUCTURE OF RAR-RELATED ORPHAN RECEPTOR C (NHIS-RORGT(244-487)-L6-SRC1(678-692) IN COMPLEX WITH A NOVEL TRICYCLIC-CARBOCYLIC RORGT INVERSE AGONIST | 分子名称: | N-[(3R,3aS,9bS)-9b-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-hydroxy-2-methylpropanamide, Nuclear receptor ROR-gamma | 著者 | Sack, J.S. | 登録日 | 2020-11-16 | 公開日 | 2021-02-24 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (2.645 Å) | 主引用文献 | Tricyclic-Carbocyclic ROR gamma t Inverse Agonists-Discovery of BMS-986313. J.Med.Chem., 64, 2021
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5FNL
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![BU of 5fnl by Molmil](/molmil-images/mine/5fnl) | Native state mass spectrometry, surface plasmon resonance and X-ray crystallography correlate strongly as a fragment screening combination | 分子名称: | (~{E})-3-[3-[[3-(2-hydroxy-2-oxoethyl)phenyl]methoxy]phenyl]prop-2-enoic acid, CARBONIC ANHYDRASE 2, DIMETHYL SULFOXIDE, ... | 著者 | Woods, L.A, Dolezal, O, Ren, B, Ryan, J.H, Peat, T.S, Poulsen, S.A. | 登録日 | 2015-11-15 | 公開日 | 2016-09-28 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.59 Å) | 主引用文献 | Native State Mass Spectrometry, Surface Plasmon Resonance, and X-Ray Crystallography Correlate Strongly as a Fragment Screening Combination. J.Med.Chem., 59, 2016
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5FNG
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![BU of 5fng by Molmil](/molmil-images/mine/5fng) | Native state mass spectrometry, surface plasmon resonance and X-ray crystallography correlate strongly as a fragment screening combination | 分子名称: | 5-[(4-chlorophenyl)methyl]-1,2,3-triaza-4-azanidacyclopenta-2,5-diene, CARBONIC ANHYDRASE 2, ZINC ION | 著者 | Woods, L.A, Dolezal, O, Ren, B, Ryan, J.H, Peat, T.S, Poulsen, S.A. | 登録日 | 2015-11-15 | 公開日 | 2016-03-02 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (2.05 Å) | 主引用文献 | Native State Mass Spectrometry, Surface Plasmon Resonance and X-Ray Crystallography Correlate Strongly as a Fragment Screening Combination. J.Med.Chem., 59, 2016
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7L6X
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![BU of 7l6x by Molmil](/molmil-images/mine/7l6x) | Crystal structure of the tandem bromodomain (BD1, BD2) of human TAF1 bound to GNE-371 | 分子名称: | 1,2-ETHANEDIOL, 6-(but-3-en-1-yl)-4-[1-methyl-6-(morpholine-4-carbonyl)-1H-benzimidazol-4-yl]-1,6-dihydro-7H-pyrrolo[2,3-c]pyridin-7-one, Transcription initiation factor TFIID subunit 1 | 著者 | Karim, M.R, Schonbrunn, E. | 登録日 | 2020-12-24 | 公開日 | 2021-06-30 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (2.75 Å) | 主引用文献 | Discovery of Dual TAF1-ATR Inhibitors and Ligand-Induced Structural Changes of the TAF1 Tandem Bromodomain. J.Med.Chem., 65, 2022
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6P5V
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![BU of 6p5v by Molmil](/molmil-images/mine/6p5v) | Structure of DCN1 bound to N-((4S,5S)-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-1-phenyl-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridin-5-yl)-3-methylbenzamide | 分子名称: | (4S)-2-METHYL-2,4-PENTANEDIOL, Lysozyme,DCN1-like protein 1 fusion, N-[(4S,5S)-1-[(1S)-cyclohex-3-en-1-yl]-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridin-5-yl]-3-methylbenzamide | 著者 | Guy, R.K, Kim, H.S, Hammill, J.T, Scott, D.C, Schulman, B.A. | 登録日 | 2019-05-31 | 公開日 | 2019-09-11 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (1.398 Å) | 主引用文献 | Discovery of Novel Pyrazolo-pyridone DCN1 Inhibitors Controlling Cullin Neddylation. J.Med.Chem., 62, 2019
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7L6D
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![BU of 7l6d by Molmil](/molmil-images/mine/7l6d) | Crystal structure of the second bromodomain (BD2) of human BRD2 bound to bromosporine | 分子名称: | 1,2-ETHANEDIOL, Bromodomain-containing protein 2, Bromosporine, ... | 著者 | Karim, M.R, Bikowitz, M.J, Chan, A, Schonbrunn, E. | 登録日 | 2020-12-23 | 公開日 | 2021-06-23 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | 主引用文献 | Differential BET Bromodomain Inhibition by Dihydropteridinone and Pyrimidodiazepinone Kinase Inhibitors. J.Med.Chem., 64, 2021
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4LOY
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![BU of 4loy by Molmil](/molmil-images/mine/4loy) | Crystal Structure Analysis of thrombin in complex with compound D57, 5-Chlorothiophene-2-carboxylic acid [(S)-2-[2-methyl-3-(2- oxopyrrolidin-1-yl)benzenesulfonylamino]-3-(4-methylpiperazin-1- yl)-3-oxopropyl]amide (SAR107375) | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 5-Chloro-thiophene-2-carboxylic acid [(S)-2-[2-chloro-5-fluoro-3-(2-oxo-piperidin-1-yl)-benzenesulfonylamino]-3-(4-methyl-piperazin-1-yl)-3-oxo-propyl]-amide, Hirudin variant-2, ... | 著者 | Stehlin-Gaon, C, Bocskei, Z. | 登録日 | 2013-07-14 | 公開日 | 2014-06-04 | 最終更新日 | 2020-07-29 | 実験手法 | X-RAY DIFFRACTION (1.77 Å) | 主引用文献 | 5-Chlorothiophene-2-carboxylic acid [(S)-2-[2-methyl-3-(2-oxopyrrolidin-1-yl)benzenesulfonylamino]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]amide (SAR107375), a selective and potent orally active dual thrombin and factor Xa inhibitor. J.Med.Chem., 56, 2013
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3JSF
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5MWA
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![BU of 5mwa by Molmil](/molmil-images/mine/5mwa) | human sEH Phosphatase in complex with 3-4-3,4-dichlorophenyl-5-phenyl-1,3-oxazol-2-yl-benzoic-acid | 分子名称: | 3-[4-(3,4-dichlorophenyl)-5-phenyl-1,3-oxazol-2-yl]benzoic acid, Bifunctional epoxide hydrolase 2, MAGNESIUM ION | 著者 | Kramer, J.S, Pogoryelov, D, Sorrell, F.J, Fox, N, Chaikuad, A, Knapp, S, Proschak, E. | 登録日 | 2017-01-18 | 公開日 | 2018-02-28 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | 主引用文献 | Discovery of first in vivo active inhibitors of soluble epoxide hydrolase (sEH) phosphatase domain. J.Med.Chem., 2019
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5G03
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![BU of 5g03 by Molmil](/molmil-images/mine/5g03) | An unusual natural product primary sulfonamide: synthesis, carbonic anhydrase inhibition and protein x-ray structure of Psammaplin C | 分子名称: | CARBONIC ANHYDRASE 2, PSAMMAPLIN C, SULFATE ION, ... | 著者 | Mujumdar, P, Supuran, C.T, Peat, T.S, Poulsen, S.A. | 登録日 | 2016-03-16 | 公開日 | 2016-05-25 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.35 Å) | 主引用文献 | An Unusual Natural Product Primary Sulfonamide: Synthesis, Carbonic Anhydrase Inhibition and Protein X-Ray Structures of Psammaplin C. J.Med.Chem., 59, 2016
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3JSG
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5FNM
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![BU of 5fnm by Molmil](/molmil-images/mine/5fnm) | Native state mass spectrometry, surface plasmon resonance and X-ray crystallography correlate strongly as a fragment screening combination | 分子名称: | (~{E})-3-(4-methoxyphenyl)but-2-enoic acid, CARBONIC ANHYDRASE 2, ZINC ION | 著者 | Woods, L.A, Dolezal, O, Ren, B, Ryan, J.H, Peat, T.S, Poulsen, S.A. | 登録日 | 2015-11-15 | 公開日 | 2016-03-02 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.59 Å) | 主引用文献 | Native State Mass Spectrometry, Surface Plasmon Resonance and X-Ray Crystallography Correlate Strongly as a Fragment Screening Combination. J.Med.Chem., 59, 2016
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7A06
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![BU of 7a06 by Molmil](/molmil-images/mine/7a06) | Structure of human CKa1 in complex with compound o | 分子名称: | 1,2-ETHANEDIOL, 1-[(4-phenylphenyl)methyl]-4-pyrrolidin-1-yl-pyridine, Choline kinase alpha | 著者 | Serran-Aguilera, L, Mariotto, E, Rubbini, G, Castro Navas, F.C, Marco, C, Carrasco-Jimenez, M.P, Ballarotto, M, Macchiarulo, A, Hurtado-Guerrero, R, Viola, G, Lopez-Cara, L.C. | 登録日 | 2020-08-06 | 公開日 | 2020-09-09 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Synthesis, biological evaluation, in silico modeling and crystallization of novel small monocationic molecules with potent antiproliferative activity by dual mechanism. Eur.J.Med.Chem., 207, 2020
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6PPA
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![BU of 6ppa by Molmil](/molmil-images/mine/6ppa) | Crystal structure of the unliganded bromodomain of human BRD7 | 分子名称: | 1,2-ETHANEDIOL, Bromodomain-containing protein 7, PHOSPHATE ION | 著者 | Chan, A, Karim, M.R, Zhu, J, Schonbrunn, E. | 登録日 | 2019-07-05 | 公開日 | 2020-03-11 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (1.77 Å) | 主引用文献 | Structural Basis of Inhibitor Selectivity in the BRD7/9 Subfamily of Bromodomains. J.Med.Chem., 63, 2020
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