1TVE
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![BU of 1tve by Molmil](/molmil-images/mine/1tve) | Homoserine Dehydrogenase in complex with 4-(4-hydroxy-3-isopropylphenylthio)-2-isopropylphenol | Descriptor: | 4-(4-HYDROXY-3-ISOPROPYLPHENYLTHIO)-2-ISOPROPYLPHENOL, Homoserine dehydrogenase | Authors: | Ejim, L, Mirza, I.A, Capone, C, Nazi, I, Jenkins, S, Chee, G.L, Berghuis, A.M, Wright, G.D. | Deposit date: | 2004-06-29 | Release date: | 2004-07-13 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | New phenolic inhibitors of yeast homoserine dehydrogenase Bioorg.Med.Chem., 12, 2004
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5G2N
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![BU of 5g2n by Molmil](/molmil-images/mine/5g2n) | X-ray structure of PI3Kinase Gamma in complex with Copanlisib | Descriptor: | 2-azanyl-~{N}-[7-methoxy-8-(3-morpholin-4-ylpropoxy)-2,3-dihydroimidazo[1,2-c]quinazolin-5-yl]pyrimidine-5-carboxamide, PHOSPHATIDYLINOSITOL-4,5-BISPHOSPHATE 3-KINASE CATALYTIC SUBUNIT GAMMA ISOFORM, SULFATE ION | Authors: | Schaefer, M, Scott, W.J, Hentemann, M.F, Rowley, R.B, Bull, C.O, Jenkins, S, Bullion, A.M, Johnson, J, Redman, A, Robbins, A.H, Esler, W, Fracasso, R.P, Garrison, T, Hamilton, M, Michels, M, Wood, J.E, Wilkie, D.P, Xiao, H, Levy, J, Liu, N, Stasik, E, Brands, M, Lefranc, J. | Deposit date: | 2016-04-11 | Release date: | 2016-04-20 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.68 Å) | Cite: | Discovery and Sar of Novel 2,3-Dihydroimidazo(1,2-C)Quinazoline Pi3K Inhibitors: Identification of Copanlisib (Bay 80-6946) Chemmedchem, 11, 2016
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7D5L
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![BU of 7d5l by Molmil](/molmil-images/mine/7d5l) | Discovery of BMS-986144, a Third Generation, Pan Genotype NS3/4A Protease Inhibitor for the Treatment of Hepatitis C Virus Infection | Descriptor: | NS3/4A Protease, ZINC ION, [1,1,1-tris(fluoranyl)-2-methyl-propan-2-yl] ~{N}-[(1~{S},4~{R},6~{S},7~{Z},11~{R},13~{R},14~{S},18~{R})-13-ethyl-18-(7-fluoranyl-6-methoxy-isoquinolin-1-yl)oxy-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-bis(oxidanylidene)-3,16-diazatricyclo[14.3.0.0^{4,6}]nonadec-7-en-14-yl]carbamate | Authors: | Ghosh, K, Anumula, R, Kumar, A. | Deposit date: | 2020-09-26 | Release date: | 2020-12-16 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Discovery of BMS-986144, a Third-Generation, Pan-Genotype NS3/4A Protease Inhibitor for the Treatment of Hepatitis C Virus Infection. J.Med.Chem., 63, 2020
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4NWK
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![BU of 4nwk by Molmil](/molmil-images/mine/4nwk) | Crystal structure of hepatis c virus protease (ns3) complexed with bms-605339 aka n-(tert-butoxycarbonyl)-3-me thyl-l-valyl-(4r)-n-((1r,2s)-1-((cyclopropylsulfonyl)carba moyl)-2-vinylcyclopropyl)-4-((6-methoxy-1-isoquinolinyl)ox y)-l-prolinamide | Descriptor: | GLYCEROL, HCV NS3 1a Protease, N-(tert-butoxycarbonyl)-3-methyl-L-valyl-(4R)-N-{(1R,2S)-1-[(cyclopropylsulfonyl)carbamoyl]-2-ethenylcyclopropyl}-4-[(6-methoxyisoquinolin-1-yl)oxy]-L-prolinamide, ... | Authors: | Muckelbauer, J.K, Klei, H.E. | Deposit date: | 2013-12-06 | Release date: | 2014-03-26 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.62 Å) | Cite: | Discovery and Early Clinical Evaluation of BMS-605339, a Potent and Orally Efficacious Tripeptidic Acylsulfonamide NS3 Protease Inhibitor for the Treatment of Hepatitis C Virus Infection. J.Med.Chem., 57, 2014
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4NWL
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![BU of 4nwl by Molmil](/molmil-images/mine/4nwl) | Crystal structure of hepatis c virus protease (ns3) complexed with bms-650032 aka n-(tert-butoxycarbonyl)-3-me thyl-l-valyl-(4r)-4-((7-chloro-4-methoxy-1-isoquinolinyl)o xy)-n-((1r,2s)-1-((cyclopropylsulfonyl)carbamoyl)-2-vinylc yclopropyl)-l-prolinamide | Descriptor: | HCV NS3 1a Protease, N-(tert-butoxycarbonyl)-3-methyl-L-valyl-(4R)-4-[(7-chloro-4-methoxyisoquinolin-1-yl)oxy]-N-{(1R,2S)-1-[(cyclopropylsulfonyl)carbamoyl]-2-ethenylcyclopropyl}-L-prolinamide, ZINC ION | Authors: | Muckelbauer, J.K, Klei, H.E. | Deposit date: | 2013-12-06 | Release date: | 2014-03-26 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Discovery and Early Clinical Evaluation of BMS-605339, a Potent and Orally Efficacious Tripeptidic Acylsulfonamide NS3 Protease Inhibitor for the Treatment of Hepatitis C Virus Infection. J.Med.Chem., 57, 2014
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6UM8
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![BU of 6um8 by Molmil](/molmil-images/mine/6um8) | HIV Integrase in complex with Compound-14 | Descriptor: | (2S)-tert-butoxy[7-(8-fluoro-5-methyl-3,4-dihydro-2H-1-benzopyran-6-yl)-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]acetic acid, DI(HYDROXYETHYL)ETHER, Integrase, ... | Authors: | Khan, J.A, Kish, K. | Deposit date: | 2019-10-09 | Release date: | 2020-03-04 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.33 Å) | Cite: | Discovery and Optimization of Novel Pyrazolopyrimidines as Potent and Orally Bioavailable Allosteric HIV-1 Integrase Inhibitors. J.Med.Chem., 63, 2020
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6XP9
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![BU of 6xp9 by Molmil](/molmil-images/mine/6xp9) | |
6NCJ
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![BU of 6ncj by Molmil](/molmil-images/mine/6ncj) | Structure of HIV-1 Integrase with potent 5,6,7,8-Tetrahydro-1,6-naphthyridine Derivatives Allosteric Site Inhibitors | Descriptor: | (2~{S})-2-[4-(8-fluoranyl-5-methyl-3,4-dihydro-2~{H}-chromen-6-yl)-2-methyl-6-[[(1~{S},2~{R})-2-phenylcyclopropyl]methyl]-7,8-dihydro-5~{H}-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid, 1,2-ETHANEDIOL, Integrase, ... | Authors: | Nolte, R.T. | Deposit date: | 2018-12-11 | Release date: | 2019-01-16 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | 5,6,7,8-Tetrahydro-1,6-naphthyridine Derivatives as Potent HIV-1-Integrase-Allosteric-Site Inhibitors. J. Med. Chem., 62, 2019
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8FIU
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![BU of 8fiu by Molmil](/molmil-images/mine/8fiu) | Potent long-acting inhibitors targeting HIV-1 capsid based on a versatile quinazolin-4-one scaffold | Descriptor: | 1,2-ETHANEDIOL, HIV-1 capsid, N-[(1S)-1-{(3P)-3-{4-chloro-3-[(methanesulfonyl)amino]-1-methyl-1H-indazol-7-yl}-7-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-oxo-3,4-dihydroquinazolin-2-yl}-2-(3,5-difluorophenyl)ethyl]-2-[(3bS,4aR)-3-(difluoromethyl)-5,5-difluoro-3b,4,4a,5-tetrahydro-1H-cyclopropa[3,4]cyclopenta[1,2-c]pyrazol-1-yl]acetamide | Authors: | Nolte, R.T. | Deposit date: | 2022-12-16 | Release date: | 2023-02-15 | Method: | X-RAY DIFFRACTION (1.56 Å) | Cite: | Potent Long-Acting Inhibitors Targeting the HIV-1 Capsid Based on a Versatile Quinazolin-4-one Scaffold. J.Med.Chem., 66, 2023
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7T9H
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![BU of 7t9h by Molmil](/molmil-images/mine/7t9h) | HIV Integrase in complex with Compound-15 | Descriptor: | (2S)-tert-butoxy[2-methyl-4-(4-methylphenyl)quinolin-3-yl]acetic acid, Integrase, MAGNESIUM ION | Authors: | Khan, J.A, Lewis, H, Kish, K. | Deposit date: | 2021-12-19 | Release date: | 2022-04-06 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.53 Å) | Cite: | Design, Synthesis, and Preclinical Profiling of GSK3739936 (BMS-986180), an Allosteric Inhibitor of HIV-1 Integrase with Broad-Spectrum Activity toward 124/125 Polymorphs. J.Med.Chem., 65, 2022
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7T9O
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![BU of 7t9o by Molmil](/molmil-images/mine/7t9o) | HIV Integrase in complex with Compound-25 | Descriptor: | (2S)-tert-butoxy[4-(4,4-dimethylpiperidin-1-yl)-5-{4-[2-(4-fluorophenyl)ethoxy]phenyl}-2,6-dimethylpyridin-3-yl]acetic acid, GLYCEROL, Integrase, ... | Authors: | Khan, J.A, Lewis, H, Kish, K. | Deposit date: | 2021-12-19 | Release date: | 2022-04-06 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Design, Synthesis, and Preclinical Profiling of GSK3739936 (BMS-986180), an Allosteric Inhibitor of HIV-1 Integrase with Broad-Spectrum Activity toward 124/125 Polymorphs. J.Med.Chem., 65, 2022
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7U2U
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![BU of 7u2u by Molmil](/molmil-images/mine/7u2u) | CRYSTAL STRUCTURE OF HIV-1 INTEGRASE COMPLEXED WITH Compound-2a AKA (2S)-2-(TERT-BUTOXY)-2-[7-(4,4-DIMETHYLPIPE RIDIN-1-YL)-8-{4-[2-(4-FLUOROPHENYL)ETHOXY]PHENYL}-2,5-DIM ETHYLIMIDAZO[1,2-A]PYRIDIN-6-YL]ACETIC ACID | Descriptor: | (2S)-tert-butoxy[(4S)-7-(4,4-dimethylpiperidin-1-yl)-8-{4-[2-(4-fluorophenyl)ethoxy]phenyl}-2,5-dimethylimidazo[1,2-a]pyridin-6-yl]acetic acid, Integrase, SULFATE ION | Authors: | Khan, J.A, lewis, H, Kish, K. | Deposit date: | 2022-02-24 | Release date: | 2022-06-08 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.839 Å) | Cite: | Scaffold modifications to the 4-(4,4-dimethylpiperidinyl) 2,6-dimethylpyridinyl class of HIV-1 allosteric integrase inhibitors. Bioorg.Med.Chem., 67, 2022
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7UOQ
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![BU of 7uoq by Molmil](/molmil-images/mine/7uoq) | CRYSTAL STRUCTURE OF HIV-1 INTEGRASE COMPLEXED WITH (2S)-2-(TERT-BUTOXY)-2-(5-{2-[(2-CHLORO-6-M ETHYLPHENYL)METHYL]-1,2,3,4-TETRAHYDROISOQUINOLIN-6-YL}-4- (4,4-DIMETHYLPIPERIDIN-1-YL)-2-METHYLPYRIDIN-3-YL)ACETIC ACID | Descriptor: | (2S)-tert-butoxy[(5M)-5-{2-[(2-chloro-6-methylphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-6-yl}-4-(4,4-dimethylpiperidin-1-yl)-2-methylpyridin-3-yl]acetic acid, Integrase, SULFATE ION | Authors: | Lewis, H.A, Muckelbauer, J.K. | Deposit date: | 2022-04-13 | Release date: | 2022-07-06 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.8867 Å) | Cite: | Discovery and Preclinical Profiling of GSK3839919, a Potent HIV-1 Allosteric Integrase Inhibitor. Acs Med.Chem.Lett., 13, 2022
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4NPW
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![BU of 4npw by Molmil](/molmil-images/mine/4npw) | Crystal structure of human PDE1B bound to inhibitor 19A (7,8-dimethoxy-N-[(2S)-1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]quinazolin-4-amine) | Descriptor: | 7,8-dimethoxy-N-[(2S)-1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]quinazolin-4-amine, Calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B, MAGNESIUM ION, ... | Authors: | Pandit, J, Evdomikov, A, Mansour, M, Simons, S. | Deposit date: | 2013-11-22 | Release date: | 2014-07-16 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Small-molecule phosphodiesterase probes: discovery of potent and selective CNS-penetrable quinazoline inhibitors of PDE1 MEDCHEMCOMM, 2014
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4NPV
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![BU of 4npv by Molmil](/molmil-images/mine/4npv) | Crystal structure of human PDE1B bound to inhibitor 7A (6,7,8-trimethoxy-N-(pentan-3-yl)quinazolin-4-amine) | Descriptor: | 6,7,8-trimethoxy-N-(pentan-3-yl)quinazolin-4-amine, Calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B, MAGNESIUM ION, ... | Authors: | Pandit, J, Evdomikov, A, Mansour, M, Simons, S. | Deposit date: | 2013-11-22 | Release date: | 2014-07-16 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Small-molecule phosphodiesterase probes: discovery of potent and selective CNS-penetrable quinazoline inhibitors of PDE1 MEDCHEMCOMM, 2014
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5UGH
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![BU of 5ugh by Molmil](/molmil-images/mine/5ugh) | Crystal structure of Mat2a bound to the allosteric inhibitor PF-02929366 | Descriptor: | 2-(7-chloro-5-phenyl[1,2,4]triazolo[4,3-a]quinolin-1-yl)-N,N-dimethylethan-1-amine, S-adenosylmethionine synthase isoform type-2 | Authors: | Kaiser, S.E, Feng, J, Stewart, A.E. | Deposit date: | 2017-01-08 | Release date: | 2017-05-17 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.062 Å) | Cite: | Targeting S-adenosylmethionine biosynthesis with a novel allosteric inhibitor of Mat2A. Nat. Chem. Biol., 13, 2017
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5W6E
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![BU of 5w6e by Molmil](/molmil-images/mine/5w6e) | PDE1b complexed with compound 3S | Descriptor: | 7,8-dimethoxy-N-[(2S)-1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]quinazolin-4-amine, Calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B, MAGNESIUM ION, ... | Authors: | Vajdos, F.F. | Deposit date: | 2017-06-16 | Release date: | 2018-05-30 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Discovery of Potent and Selective Periphery-Restricted Quinazoline Inhibitors of the Cyclic Nucleotide Phosphodiesterase PDE1. J. Med. Chem., 61, 2018
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