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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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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5F95
 | | Crystal structure of GSK3b in complex with Compound 18: 2-[(cyclopropylcarbonyl)amino]-N-(4-phenylpyridin-3-yl)pyridine-4-carboxamide | | Descriptor: | 2-[(cyclopropylcarbonyl)amino]-N-(4-phenylpyridin-3-yl)pyridine-4-carboxamide, Glycogen synthase kinase-3 beta | | Authors: | Lewis, H.A, Kish, K, Luo, G, Dubowchick, G.M. | | Deposit date: | 2015-12-09 | | Release date: | 2016-02-03 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.525 Å) | | Cite: | Discovery of Isonicotinamides as Highly Selective, Brain Penetrable, and Orally Active Glycogen Synthase Kinase-3 Inhibitors.
J.Med.Chem., 59, 2016
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5F94
 | | Crystal structure of GSK3b in complex with Compound 15: 2-[(cyclopropylcarbonyl)amino]-N-(4-methoxypyridin-3-yl)pyridine-4-carboxamide | | Descriptor: | 2-[(cyclopropylcarbonyl)amino]-N-(4-methoxypyridin-3-yl)pyridine-4-carboxamide, Glycogen synthase kinase-3 beta | | Authors: | Lewis, H.A, Kish, K, Luo, G, Dubowchick, G.M. | | Deposit date: | 2015-12-09 | | Release date: | 2016-02-03 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.51 Å) | | Cite: | Discovery of Isonicotinamides as Highly Selective, Brain Penetrable, and Orally Active Glycogen Synthase Kinase-3 Inhibitors.
J.Med.Chem., 59, 2016
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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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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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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 | | Descriptor: | 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, ... | | Authors: | Klei, H.E, Ghosh, K, Rushith, A, Kish, K. | | Deposit date: | 2009-06-04 | | Release date: | 2009-11-17 | | Last modified: | 2017-11-01 | | Method: | X-RAY DIFFRACTION (2.19 Å) | | Cite: | Cyanoguanidine-based lactam derivatives as a novel class of orally bioavailable factor Xa inhibitors.
Bioorg.Med.Chem.Lett., 19, 2009
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3K9X
 | | X-ray crystal structure of human fxa in complex with (S)-N-((2-METHYLBENZOFURAN-5-YLAMINO)(2-OXO-1-(2-OXO-2- (PYRROLIDIN-1-YL)ETHYL)AZEPAN-3- YLAMINO)METHYLENE)NICOTINAMIDE | | Descriptor: | CALCIUM ION, GLYCEROL, N-{N'-(2-methyl-1-benzofuran-5-yl)-N-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl}pyridine-3-carboxamide, ... | | Authors: | Klei, H.E, Kish, K, Ghosh, K, Rushith, A. | | Deposit date: | 2009-10-16 | | Release date: | 2009-12-15 | | Last modified: | 2017-11-01 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Aroylguanidine-based factor Xa inhibitors: the discovery of BMS-344577
Bioorg.Med.Chem.Lett., 19, 2009
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4PTC
 | | Structure of a carboxamide compound (3) (2-{2-[(CYCLOPROPYLCARBONYL)AMINO]PYRIDIN-4-YL}-4-OXO-4H-1LAMBDA~4~,3-THIAZOLE-5-CARBOXAMIDE) to GSK3b | | Descriptor: | 2-[2-(cyclopropylcarbonylamino)pyridin-4-yl]-4-methoxy-1,3-thiazole-5-carboxamide, Glycogen synthase kinase-3 beta | | Authors: | Lewis, H.A, Sivaprakasam, P, Kish, K, Pokross, M, Dubowchik, G.M. | | Deposit date: | 2014-03-10 | | Release date: | 2015-04-08 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.711 Å) | | Cite: | Discovery of new acylaminopyridines as GSK-3 inhibitors by a structure guided in-depth exploration of chemical space around a pyrrolopyridinone core.
Bioorg.Med.Chem.Lett., 25, 2015
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4PTE
 | | Structure of a carvoxamide compound (15) (N-[4-(ISOQUINOLIN-7-YL)PYRIDIN-2-YL]CYCLOPROPANECARBOXAMIDE) to GSK3b | | Descriptor: | Glycogen synthase kinase-3 beta, N-[4-(isoquinolin-7-yl)pyridin-2-yl]cyclopropanecarboxamide | | Authors: | Lewis, H.A, Sivaprakasam, P, Kish, K, Pokross, M, Dubowchik, G.M. | | Deposit date: | 2014-03-10 | | Release date: | 2015-04-08 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.033 Å) | | Cite: | Discovery of new acylaminopyridines as GSK-3 inhibitors by a structure guided in-depth exploration of chemical space around a pyrrolopyridinone core.
Bioorg.Med.Chem.Lett., 25, 2015
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4PTG
 | | Structure of a carboxamine compound (26) (2-{2-[(CYCLOPROPYLCARBONYL)AMINO]PYRIDIN-4-YL}-4-METHOXYPYRIMIDINE-5-CARBOXAMIDE) to GSK3b | | Descriptor: | 2-{2-[(cyclopropylcarbonyl)amino]pyridin-4-yl}-4-methoxypyrimidine-5-carboxamide, Glycogen synthase kinase-3 beta | | Authors: | Lewis, H.A, Sivaprakasam, P, Kish, K, Pokross, M, Dubowchik, G.M. | | Deposit date: | 2014-03-10 | | Release date: | 2015-04-08 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.361 Å) | | Cite: | Discovery of new acylaminopyridines as GSK-3 inhibitors by a structure guided in-depth exploration of chemical space around a pyrrolopyridinone core.
Bioorg.Med.Chem.Lett., 25, 2015
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