6TYM
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![BU of 6tym by Molmil](/molmil-images/mine/6tym) | KEAP1 Kelch domain in complex with Compound 9 | Descriptor: | (3S)-3-[2-(benzenecarbonyl)-5-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl]-3-(1-ethyl-4-methyl-1H-benzotriazol-5-yl)propanoic acid, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Marcotte, D.J. | Deposit date: | 2019-08-09 | Release date: | 2020-01-15 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.422 Å) | Cite: | Design, synthesis and identification of novel, orally bioavailable non-covalent Nrf2 activators. Bioorg.Med.Chem.Lett., 30, 2020
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3EJ1
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![BU of 3ej1 by Molmil](/molmil-images/mine/3ej1) | CDK2/CyclinA complexed with a pyrazolopyridazine inhibitor | Descriptor: | Cell division protein kinase 2, Cyclin-A2, N-cyclopropyl-4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-amine | Authors: | Stevens, K, Reno, M, Alberti, J, Price, D, Kane-Carson, L, Knick, V, Shewchuk, L, Hassell, A, Veal, J, Peel, M. | Deposit date: | 2008-09-17 | Release date: | 2008-10-21 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (3.22 Å) | Cite: | Synthesis and evaluation of pyrazolo[1,5-b]pyridazines as selective cyclin dependent kinase inhibitors. Bioorg.Med.Chem.Lett., 18, 2008
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3EFW
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![BU of 3efw by Molmil](/molmil-images/mine/3efw) | Structure of AuroraA with pyridyl-pyrimidine urea inhibitor | Descriptor: | 1-[3-methyl-4-({3-[2-(methylamino)pyrimidin-4-yl]pyridin-2-yl}oxy)phenyl]-3-[3-(trifluoromethyl)phenyl]urea, SULFATE ION, Serine/threonine-protein kinase 6 | Authors: | Bellon, S.F, Cee, V, Hughes, P, Geuns-Meyer, S, Whittington, D. | Deposit date: | 2008-09-10 | Release date: | 2008-12-23 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.29 Å) | Cite: | Pyridyl-pyrimidine benzimidazole derivatives as potent, selective, and orally bioavailable inhibitors of Tie-2 kinase. Bioorg.Med.Chem.Lett., 19, 2009
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5ECE
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![BU of 5ece by Molmil](/molmil-images/mine/5ece) | Tankyrase 1 with Phthalazinone 1 | Descriptor: | 1,2-ETHANEDIOL, 2-[4-[3-[(4-oxidanylidene-3~{H}-phthalazin-1-yl)methyl]phenyl]carbonylpiperazin-1-yl]pyridine-3-carbonitrile, ACETATE ION, ... | Authors: | Kazmirski, S.L, Johannes, J, Read, J.A, Howard, T, Larsen, N.A, Ferguson, A.D. | Deposit date: | 2015-10-20 | Release date: | 2015-11-25 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Discovery of AZ0108, an orally bioavailable phthalazinone PARP inhibitor that blocks centrosome clustering. Bioorg.Med.Chem.Lett., 25, 2015
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6IQD
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![BU of 6iqd by Molmil](/molmil-images/mine/6iqd) | Crystal structure of Alcohol dehydrogenase from Geobacillus stearothermophilus | Descriptor: | Alcohol dehydrogenase, ZINC ION | Authors: | Xue, S, Feng, Y, Guo, X, Zhao, Z. | Deposit date: | 2018-11-07 | Release date: | 2019-06-05 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.84 Å) | Cite: | Characterization of the substrate scope of an alcohol dehydrogenase commonly used as methanol dehydrogenase. Bioorg.Med.Chem.Lett., 29, 2019
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6TYP
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![BU of 6typ by Molmil](/molmil-images/mine/6typ) | KEAP1 Kelch domain in complex with Compound 2 | Descriptor: | (3S)-3-[2-(benzenecarbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]-3-(1-ethyl-4-methyl-1H-benzotriazol-5-yl)propanoic acid, FORMIC ACID, Kelch-like ECH-associated protein 1 | Authors: | Marcotte, D.J. | Deposit date: | 2019-08-09 | Release date: | 2020-01-15 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Design, synthesis and identification of novel, orally bioavailable non-covalent Nrf2 activators. Bioorg.Med.Chem.Lett., 30, 2020
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2BZ6
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![BU of 2bz6 by Molmil](/molmil-images/mine/2bz6) | Orally available Factor7a inhibitor | Descriptor: | (R)-(4-CARBAMIMIDOYL-PHENYLAMINO)-[5-ETHOXY-2-FLUORO-3-[(R)-TETRAHYDRO-FURAN-3-YLOXY]-PHENYL]-ACETIC ACID, BLOOD COAGULATION FACTOR VIIA, CALCIUM ION, ... | Authors: | Groebke-Zbinden, K, Obst-Sander, U, Hilpert, K, Kuehne, H, Banner, D.W, Boehm, H.J, Stahl, M, Ackermann, J, Alig, L, Weber, L, Wessel, H.P, Riederer, M.A, Tschopp, T.B, Lave, T. | Deposit date: | 2005-08-11 | Release date: | 2006-02-22 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Dose-Dependant Antithrombotic Activity of an Orally Active Tissue Factor/Factor Viia Inhibitor without Concomitant Enhancement of Bleeding Propensity. Bioorg.Med.Chem., 14, 2006
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6UNI
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![BU of 6uni by Molmil](/molmil-images/mine/6uni) | Human CYP3A4 bound to an inhibitor | Descriptor: | Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, tert-butyl [(2S)-1-(1H-indol-3-yl)-3-{[(2R)-1-oxo-3-phenyl-1-{[2-(pyridin-3-yl)ethyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate | Authors: | Sevrioukova, I.F. | Deposit date: | 2019-10-11 | Release date: | 2020-02-05 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.602 Å) | Cite: | An increase in side-group hydrophobicity largely improves the potency of ritonavir-like inhibitors of CYP3A4. Bioorg.Med.Chem., 28, 2020
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5EBT
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![BU of 5ebt by Molmil](/molmil-images/mine/5ebt) | Tankyrase 1 with Phthalazinone 2 | Descriptor: | (R,R)-2,3-BUTANEDIOL, 4-[bis(fluoranyl)-[3-[[(6~{S})-6-methyl-3-(trifluoromethyl)-6,8-dihydro-5~{H}-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]carbonyl]phenyl]methyl]-2~{H}-phthalazin-1-one, Tankyrase-1, ... | Authors: | Kazmirski, S.L, Johannes, J. | Deposit date: | 2015-10-19 | Release date: | 2016-03-02 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.24 Å) | Cite: | Discovery of AZ0108, an orally bioavailable phthalazinone PARP inhibitor that blocks centrosome clustering. Bioorg.Med.Chem.Lett., 25, 2015
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3HKT
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![BU of 3hkt by Molmil](/molmil-images/mine/3hkt) | Human carbonic anhydrase II in complex with alpha-D-Glucopyranosyl-(1->4)-1-thio-beta-D-glucopyranosylsulfonamide | Descriptor: | Carbonic anhydrase 2, ZINC ION, alpha-D-galactopyranose-(1-4)-(1S)-1,5-anhydro-1-sulfamoyl-D-galactitol | Authors: | Paul, B, Poulsen, S.-A, Hofmann, A. | Deposit date: | 2009-05-25 | Release date: | 2009-10-13 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.36 Å) | Cite: | S-glycosyl primary sulfonamides--a new structural class for selective inhibition of cancer-associated carbonic anhydrases. J.Med.Chem., 52, 2009
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6UNK
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![BU of 6unk by Molmil](/molmil-images/mine/6unk) | Human CYP3A4 bound to an inhibitor | Descriptor: | Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, tert-butyl [(2S)-1-(naphthalen-1-yl)-3-{[(2R)-1-oxo-3-phenyl-1-{[2-(pyridin-3-yl)ethyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate | Authors: | Sevrioukova, I.F. | Deposit date: | 2019-10-12 | Release date: | 2020-02-05 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.75 Å) | Cite: | An increase in side-group hydrophobicity largely improves the potency of ritonavir-like inhibitors of CYP3A4. Bioorg.Med.Chem., 28, 2020
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5AA8
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![BU of 5aa8 by Molmil](/molmil-images/mine/5aa8) | Structure of C1156Y,L1198F Mutant Human Anaplastic Lymphoma Kinase in Complex with PF-06463922 ((10R)-7-amino-12-fluoro-2,10,16-trimethyl- 15-oxo-10,15,16,17-tetrahydro-2H-8,4-(metheno)pyrazolo(4,3-h)(2,5,11) benzoxadiazacyclotetradecine-3-carbonitrile). | Descriptor: | (10R)-7-amino-12-fluoro-2,10,16-trimethyl-15-oxo-10,15,16,17-tetrahydro-2H-8,4-(metheno)pyrazolo[4,3-h][2,5,11]benzoxadiazacyclotetradecine-3-carbonitrile, ALK TYROSINE KINASE RECEPTOR | Authors: | McTigue, M, Deng, Y.-L, Liu, W, Brooun, A, Stewart, A. | Deposit date: | 2015-07-23 | Release date: | 2016-06-08 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.86 Å) | Cite: | Resensitization to Crizotinib by the Lorlatinib Alk Resistance Mutation L1198F. N.Engl.J.Med., 374, 2016
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6U9U
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![BU of 6u9u by Molmil](/molmil-images/mine/6u9u) | Structure of GM9_TH8seq732127 FAB | Descriptor: | 1,2-ETHANEDIOL, FORMIC ACID, GM9_TH8seq732127 FAB heavy chain, ... | Authors: | Singh, S, Liban, T.J, Pancera, M. | Deposit date: | 2019-09-09 | Release date: | 2019-11-06 | Last modified: | 2019-12-25 | Method: | X-RAY DIFFRACTION (2.26 Å) | Cite: | Extensive dissemination and intraclonal maturation of HIV Env vaccine-induced B cell responses. J.Exp.Med., 217, 2020
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3V9V
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![BU of 3v9v by Molmil](/molmil-images/mine/3v9v) | Crystal structure of the PPARgamma-LBD complexed with a cercosporamide derivative modulator | Descriptor: | Peptide from Peroxisome proliferator-activated receptor gamma coactivator 1-alpha, Peroxisome proliferator-activated receptor gamma, methyl 3-{4-[({[(9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxo-9,9a-dihydrodibenzo[b,d]furan-4-yl]carbonyl}amino)methyl]naphthalen-2-yl}propanoate | Authors: | Matsui, Y, Hanzawa, H. | Deposit date: | 2011-12-28 | Release date: | 2012-02-01 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Substituents at the naphthalene C3 position of (-)-Cercosporamide derivatives significantly affect the maximal efficacy as PPAR(gamma) partial agonists Bioorg.Med.Chem.Lett., 22, 2011
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6U3Z
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![BU of 6u3z by Molmil](/molmil-images/mine/6u3z) | Structure of VD20_5A4 Fab | Descriptor: | ACETATE ION, CHLORIDE ION, GLYCEROL, ... | Authors: | Dionne, G, Shapiro, L. | Deposit date: | 2019-08-22 | Release date: | 2019-11-20 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.99002314 Å) | Cite: | Extensive dissemination and intraclonal maturation of HIV Env vaccine-induced B cell responses. J.Exp.Med., 217, 2020
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5AR2
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![BU of 5ar2 by Molmil](/molmil-images/mine/5ar2) | RIP2 Kinase Catalytic Domain (1 - 310) | Descriptor: | CALCIUM ION, RECEPTOR-INTERACTING SERINE/THREONINE-PROTEIN KINASE 2 | Authors: | Charnley, A.K, Convery, M.A, Lakdawala Shah, A, Jones, E, Hardwicke, P, Bridges, A, Votta, B.J, Gough, P.J, Marquis, R.W, Bertin, J, Casillas, L. | Deposit date: | 2015-09-23 | Release date: | 2015-10-21 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.44 Å) | Cite: | Crystal Structures of Human Rip2 Kinase Catalytic Domain Complexed with ATP-Competitive Inhibitors: Foundations for Understanding Inhibitor Selectivity. Bioorg.Med.Chem., 23, 2015
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2RJS
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![BU of 2rjs by Molmil](/molmil-images/mine/2rjs) | SgTAM bound to substrate mimic | Descriptor: | (3R)-3-amino-2,2-difluoro-3-(4-methoxyphenyl)propanoic acid, Tyrosine aminomutase | Authors: | Montavon, T.J, Christianson, C.V, Bruner, S.D. | Deposit date: | 2007-10-15 | Release date: | 2008-01-15 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Design and characterization of mechanism-based inhibitors for the tyrosine aminomutase SgTAM. Bioorg.Med.Chem.Lett., 18, 2008
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6UNH
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![BU of 6unh by Molmil](/molmil-images/mine/6unh) | Human CYP3A4 bound to an inhibitor | Descriptor: | Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, tert-butyl [(2R)-1-(1H-indol-3-yl)-3-{[(2S)-1-oxo-3-phenyl-1-{[2-(pyridin-3-yl)ethyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate | Authors: | Sevrioukova, I.F. | Deposit date: | 2019-10-11 | Release date: | 2020-02-05 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.72 Å) | Cite: | An increase in side-group hydrophobicity largely improves the potency of ritonavir-like inhibitors of CYP3A4. Bioorg.Med.Chem., 28, 2020
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3V9T
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![BU of 3v9t by Molmil](/molmil-images/mine/3v9t) | Crystal structure of the PPARgamma-LBD complexed with a cercosporamide derivative modulator | Descriptor: | (9aS)-8-acetyl-N-[(3-ethoxynaphthalen-1-yl)methyl]-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxo-9,9a-dihydrodibenzo[b,d]furan-4-carboxamide, Peptide from Peroxisome proliferator-activated receptor gamma coactivator 1-alpha, Peroxisome proliferator-activated receptor gamma | Authors: | Matsui, Y, Hanzawa, H. | Deposit date: | 2011-12-28 | Release date: | 2012-02-01 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Substituents at the naphthalene C3 position of (-)-Cercosporamide derivatives significantly affect the maximal efficacy as PPAR(gamma) partial agonists Bioorg.Med.Chem.Lett., 22, 2012
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7N47
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![BU of 7n47 by Molmil](/molmil-images/mine/7n47) | The crystal structure of wild type PA endonuclease (2009/H1N1/CALIFORNIA) in complex with SJ000988514 | Descriptor: | 5-hydroxy-N-[2-(2-methoxypyridin-4-yl)ethyl]-2-(2-methylphenyl)-6-oxo-1,6-dihydropyrimidine-4-carboxamide, Hexa Vinylpyrrolidone K15, MANGANESE (II) ION, ... | Authors: | Cuypers, M.G, Slavish, J.P, Rankovic, Z, White, S.W. | Deposit date: | 2021-06-03 | Release date: | 2022-06-08 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.37 Å) | Cite: | Chemical scaffold recycling: Structure-guided conversion of an HIV integrase inhibitor into a potent influenza virus RNA-dependent RNA polymerase inhibitor designed to minimize resistance potential. Eur.J.Med.Chem., 247, 2023
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7N55
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![BU of 7n55 by Molmil](/molmil-images/mine/7n55) | The crystal structure of the mutant I38T PA endonuclease (2009/H1N1/CALIFORNIA) in complex with SJ000988514 | Descriptor: | 5-hydroxy-N-[2-(2-methoxypyridin-4-yl)ethyl]-2-(2-methylphenyl)-6-oxo-1,6-dihydropyrimidine-4-carboxamide, Hexa Vinylpyrrolidone K15, MANGANESE (II) ION, ... | Authors: | Cuypers, M.G, Slavish, J.P, Rankovic, Z, White, S.W. | Deposit date: | 2021-06-04 | Release date: | 2022-06-08 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.33 Å) | Cite: | Chemical scaffold recycling: Structure-guided conversion of an HIV integrase inhibitor into a potent influenza virus RNA-dependent RNA polymerase inhibitor designed to minimize resistance potential. Eur.J.Med.Chem., 247, 2023
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7N8F
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![BU of 7n8f by Molmil](/molmil-images/mine/7n8f) | The crystal structure of I38T mutant PA endonuclease (2009/H1N1/CALIFORNIA) in complex with SJ000988288 | Descriptor: | Hexa Vinylpyrrolidone K15, MANGANESE (II) ION, Polymerase acidic protein, ... | Authors: | Cuypers, M.G, Slavish, J.P, Rankovic, Z, White, S.W. | Deposit date: | 2021-06-14 | Release date: | 2022-06-15 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Chemical scaffold recycling: Structure-guided conversion of an HIV integrase inhibitor into a potent influenza virus RNA-dependent RNA polymerase inhibitor designed to minimize resistance potential. Eur.J.Med.Chem., 247, 2023
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4X2K
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![BU of 4x2k by Molmil](/molmil-images/mine/4x2k) | Selection of fragments for kinase inhibitor design: decoration is key | Descriptor: | 4-[(3-aminophenyl)amino]pyrido[2,3-d]pyrimidin-5(6H)-one, SULFATE ION, TGF-beta receptor type-1 | Authors: | Czodrowski, P, Hoelzemann, G, Barnickel, G, Greiner, H, Musil, D. | Deposit date: | 2014-11-26 | Release date: | 2014-12-24 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.69 Å) | Cite: | Selection of fragments for kinase inhibitor design: decoration is key. J.Med.Chem., 58, 2015
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6V6X
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![BU of 6v6x by Molmil](/molmil-images/mine/6v6x) | The crystal structure of the 2009 H1N1 PA endonuclease mutant I38T in complex with SJ000988632 | Descriptor: | Hexa Vinylpyrrolidone K15, MANGANESE (II) ION, N-[2-(6-amino-9H-purin-9-yl)ethyl]-5-hydroxy-6-oxo-2-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-4-carboxamide, ... | Authors: | Cuypers, M.G, Slavish, P.J, Rankovic, Z, White, S.W. | Deposit date: | 2019-12-06 | Release date: | 2020-12-09 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Chemical scaffold recycling: Structure-guided conversion of an HIV integrase inhibitor into a potent influenza virus RNA-dependent RNA polymerase inhibitor designed to minimize resistance potential. Eur.J.Med.Chem., 247, 2023
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5EIW
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![BU of 5eiw by Molmil](/molmil-images/mine/5eiw) | DENGUE 3 NS5 METHYLTRANSFERASE BOUND TO S-ADENOSYL METHIONINE AND FRAGMENT NB3C2 | Descriptor: | 4-(TRIFLUOROMETHYL)BENZENE-1,2-DIAMINE, NS5 methyltransferase, S-ADENOSYLMETHIONINE | Authors: | Barral, K, Bricogne, G, Sharff, A. | Deposit date: | 2015-10-30 | Release date: | 2016-10-26 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.611 Å) | Cite: | Discovery of novel dengue virus NS5 methyltransferase non-nucleoside inhibitors by fragment-based drug design. Eur.J.Med.Chem., 125, 2016
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