5M8G
 
 | | Tubulin-MTD265 complex | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 5-(2-morpholin-4-yl-6-pyrrolidin-1-yl-pyrimidin-4-yl)-4-(trifluoromethyl)pyridin-2-amine, CALCIUM ION, ... | | Authors: | Bohnacker, T, Prota, A.E, Steinmetz, M.O, Wymann, M.P. | | Deposit date: | 2016-10-28 | | Release date: | 2017-02-22 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.147 Å) | | Cite: | Deconvolution of Buparlisib's mechanism of action defines specific PI3K and tubulin inhibitors for therapeutic intervention.
Nat Commun, 8, 2017
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5M8D
 | | Tubulin MTD265-R1 complex | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 5-(6-morpholin-4-yl-2-pyrrolidin-1-yl-pyrimidin-4-yl)-4-(trifluoromethyl)pyridin-2-amine, CALCIUM ION, ... | | Authors: | Bohnacker, T, Prota, A.E, Steinmetz, M.O, Wymann, M.P. | | Deposit date: | 2016-10-28 | | Release date: | 2017-03-22 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Deconvolution of Buparlisib's mechanism of action defines specific PI3K and tubulin inhibitors for therapeutic intervention.
Nat Commun, 8, 2017
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5M7G
 | | Tubulin-MTD147 complex | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 5-(2,6-dimorpholin-4-ylpyridin-4-yl)-4-(trifluoromethyl)pyridin-2-amine, CALCIUM ION, ... | | Authors: | Bohnacker, T, Prota, A.E, Steinmetz, M.O, Wymann, M.P. | | Deposit date: | 2016-10-27 | | Release date: | 2017-02-22 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.248 Å) | | Cite: | Deconvolution of Buparlisib's mechanism of action defines specific PI3K and tubulin inhibitors for therapeutic intervention.
Nat Commun, 8, 2017
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5M7E
 | | Tubulin-BKM120 complex | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 5-[2,6-di(morpholin-4-yl)pyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine, CALCIUM ION, ... | | Authors: | Bohnacker, T, Prota, A.E, Steinmetz, M.O, Wymann, M.P. | | Deposit date: | 2016-10-27 | | Release date: | 2017-02-22 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.046 Å) | | Cite: | Deconvolution of Buparlisib's mechanism of action defines specific PI3K and tubulin inhibitors for therapeutic intervention.
Nat Commun, 8, 2017
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5JHA
 | | Structure of Phosphoinositide 3-kinase gamma (PI3K) bound to the potent inhibitor PIKin2 | | Descriptor: | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, SULFATE ION, [1-{4-[6-amino-4-(trifluoromethyl)pyridin-3-yl]-6-(morpholin-4-yl)pyrimidin-2-yl}-3-(chloromethyl)azetidin-3-yl]methanol | | Authors: | Burke, J.E, Inglis, A.J, Williams, R.L. | | Deposit date: | 2016-04-20 | | Release date: | 2017-03-15 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.51 Å) | | Cite: | Deconvolution of Buparlisib's mechanism of action defines specific PI3K and tubulin inhibitors for therapeutic intervention.
Nat Commun, 8, 2017
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5JHB
 | | Structure of Phosphoinositide 3-kinase gamma (PI3K) bound to the potent inhibitor PIKin3 | | Descriptor: | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, SULFATE ION, [1-{4-[6-amino-4-(trifluoromethyl)pyridin-3-yl]-6-(morpholin-4-yl)-1,3,5-triazin-2-yl}-3-(chloromethyl)azetidin-3-yl]methanol | | Authors: | Burke, J.E, Inglis, A.J, Williams, R.L. | | Deposit date: | 2016-04-20 | | Release date: | 2017-03-15 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.48 Å) | | Cite: | Deconvolution of Buparlisib's mechanism of action defines specific PI3K and tubulin inhibitors for therapeutic intervention.
Nat Commun, 8, 2017
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8TWY
 | | Structure of p110 alpha bound to (S)-1-(4-((2-(4-(4-(2-amino-4-(difluoromethyl)pyrimidin-5-yl)-6-(3-methylmorpholino)-1,3,5- triazin-2-yl)piperazin-1-yl)-2-oxoethoxy)methyl)piperidin-1-yl)prop-2-en-1-one (compound 9) | | Descriptor: | 1-(4-{[2-(4-{(4P)-4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl}piperazin-1-yl)-2-oxoethoxy]methyl}piperidin-1-yl)prop-2-en-1-one, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | Authors: | Burke, J.E, Barlow-Busch, I. | | Deposit date: | 2023-08-21 | | Release date: | 2024-08-28 | | Last modified: | 2024-12-25 | | Method: | X-RAY DIFFRACTION (2.67 Å) | | Cite: | Rapid, potent, and persistent covalent chemical probes to deconvolute PI3K alpha signaling.
Chem Sci, 15, 2024
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6GY0
 | | mPI3Kd IN COMPLEX WITH AZ3 | | Descriptor: | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform, ~{N}-[4-methyl-5-(1-oxidanylidene-7-sulfamoyl-isoindol-5-yl)-1,3-thiazol-2-yl]ethanamide | | Authors: | Petersen, J. | | Deposit date: | 2018-06-27 | | Release date: | 2019-02-06 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | A class of highly selective inhibitors bind to an active state of PI3K gamma.
Nat.Chem.Biol., 15, 2019
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6OAC
 | | PQR530 [(S)-4-(Difluoromethyl)-5-(4-(3-methylmorpholino)-6-morpholino-1,3,5-triazin-2-yl)pyridin-2-amine] bound to the PI3Ka catalytic subunit p110alpha | | Descriptor: | 4-(difluoromethyl)-5-{4-[(3S)-3-methylmorpholin-4-yl]-6-(morpholin-4-yl)-1,3,5-triazin-2-yl}pyridin-2-amine, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | Authors: | Burke, J.E, McPhail, J.A. | | Deposit date: | 2019-03-15 | | Release date: | 2019-06-26 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (3.15 Å) | | Cite: | (S)-4-(Difluoromethyl)-5-(4-(3-methylmorpholino)-6-morpholino-1,3,5-triazin-2-yl)pyridin-2-amine (PQR530), a Potent, Orally Bioavailable, and Brain-Penetrable Dual Inhibitor of Class I PI3K and mTOR Kinase.
J.Med.Chem., 62, 2019
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5OQ4
 | | PQR309 - a Potent, Brain-Penetrant, Orally Bioavailable, pan-Class I PI3K/mTOR Inhibitor as Clinical Candidate in Oncology | | Descriptor: | 5-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-4-(trifluoromethyl)pyridin-2-amine, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, SULFATE ION | | Authors: | Williams, R.L, Zhang, X. | | Deposit date: | 2017-08-10 | | Release date: | 2017-09-06 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | 5-(4,6-Dimorpholino-1,3,5-triazin-2-yl)-4-(trifluoromethyl)pyridin-2-amine (PQR309), a Potent, Brain-Penetrant, Orally Bioavailable, Pan-Class I PI3K/mTOR Inhibitor as Clinical Candidate in Oncology.
J. Med. Chem., 60, 2017
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