6C1S
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![BU of 6c1s by Molmil](/molmil-images/mine/6c1s) | Phosphoinositide 3-Kinase gamma bound to an pyrrolopyridinone Inhibitor | 分子名称: | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, SULFATE ION, {4-[2-(5,6-dimethoxypyridin-3-yl)-5-oxo-5,7-dihydro-6H-pyrrolo[3,4-b]pyridin-6-yl]-1H-pyrazol-1-yl}acetonitrile | 著者 | Jacobs, M.D, Griffin, J.P. | 登録日 | 2018-01-05 | 公開日 | 2018-06-27 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (2.31 Å) | 主引用文献 | Design and Synthesis of a Novel Series of Orally Bioavailable, CNS-Penetrant, Isoform Selective Phosphoinositide 3-Kinase gamma (PI3K gamma ) Inhibitors with Potential for the Treatment of Multiple Sclerosis (MS). J. Med. Chem., 61, 2018
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6DGT
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![BU of 6dgt by Molmil](/molmil-images/mine/6dgt) | Selective PI3K beta inhibitor bound to PI3K delta | 分子名称: | 4-[1-(5,8-difluoroquinolin-4-yl)-2-methyl-4-(4H-1,2,4-triazol-3-yl)-1H-benzimidazol-6-yl]-3-fluoropyridin-2-amine, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | 著者 | Somoza, J, Villasenor, A, McGrath, M. | 登録日 | 2018-05-18 | 公開日 | 2018-08-01 | 最終更新日 | 2024-03-13 | 実験手法 | X-RAY DIFFRACTION (2.601 Å) | 主引用文献 | Atropisomerism by Design: Discovery of a Selective and Stable Phosphoinositide 3-Kinase (PI3K) beta Inhibitor. J. Med. Chem., 61, 2018
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6GL3
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![BU of 6gl3 by Molmil](/molmil-images/mine/6gl3) | Crystal structure of human Phosphatidylinositol 4-kinase III beta (PI4KIIIbeta) in complex with ligand 44 | 分子名称: | (3~{S})-4-(6-azanyl-1-methyl-pyrazolo[3,4-d]pyrimidin-4-yl)-~{N}-(4-methoxy-2-methyl-phenyl)-3-methyl-piperazine-1-carboxamide, Phosphatidylinositol 4-kinase beta,Phosphatidylinositol 4-kinase beta | 著者 | Lammens, A, Augustin, M, Steinbacher, S, Reuberson, J. | 登録日 | 2018-05-22 | 公開日 | 2018-08-15 | 最終更新日 | 2024-05-15 | 実験手法 | X-RAY DIFFRACTION (2.77 Å) | 主引用文献 | Discovery of a Potent, Orally Bioavailable PI4KIII beta Inhibitor (UCB9608) Able To Significantly Prolong Allogeneic Organ Engraftment in Vivo. J. Med. Chem., 61, 2018
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6G6W
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![BU of 6g6w by Molmil](/molmil-images/mine/6g6w) | HUMAN PI3KDELTA IN COMPLEX WITH LIGAND LASW1976 | 分子名称: | Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform, ~{N}-[3-[4-[[(1~{S})-1-(5-methyl-4-oxidanylidene-3-phenyl-pyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]-7~{H}-pyrrolo[ 2,3-d]pyrimidin-5-yl]-5-oxidanyl-phenyl]methanesulfonamide | 著者 | Segarra, V, Hernandez, B, Jestel, A, Mortel, M, Nagel, S. | 登録日 | 2018-04-03 | 公開日 | 2018-11-07 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (2.72 Å) | 主引用文献 | Discovery of a Novel Inhaled PI3K delta Inhibitor for the Treatment of Respiratory Diseases. J. Med. Chem., 61, 2018
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6Q74
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![BU of 6q74 by Molmil](/molmil-images/mine/6q74) | PI3K delta in complex with 1benzylN[5(3,6dihydro2Hpyran4yl)2methoxypyridin3yl]2methyl1Himidazole4sulfonamide | 分子名称: | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform, ~{N}-[5-(3,6-dihydro-2~{H}-pyran-4-yl)-2-methoxy-pyridin-3-yl]-2-methyl-1-(phenylmethyl)imidazole-4-sulfonamide | 著者 | Convery, M.A, Rowland, P, Down, K, Barton, N. | 登録日 | 2018-12-12 | 公開日 | 2018-12-26 | 最終更新日 | 2021-09-29 | 実験手法 | X-RAY DIFFRACTION (2.48 Å) | 主引用文献 | Discovery of Potent, Efficient, and Selective Inhibitors of Phosphoinositide 3-Kinase delta through a Deconstruction and Regrowth Approach. J.Med.Chem., 61, 2018
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6Q6Y
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![BU of 6q6y by Molmil](/molmil-images/mine/6q6y) | PI3K delta in complex with N(2chloro5phenylpyridin3yl)benzenesulfonamide | 分子名称: | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform, ~{N}-(2-chloranyl-5-phenyl-pyridin-3-yl)benzenesulfonamide | 著者 | Convery, M.A, Rowland, P, Down, K, Barton, N. | 登録日 | 2018-12-12 | 公開日 | 2018-12-26 | 最終更新日 | 2021-09-29 | 実験手法 | X-RAY DIFFRACTION (2.03 Å) | 主引用文献 | Discovery of Potent, Efficient, and Selective Inhibitors of Phosphoinositide 3-Kinase delta through a Deconstruction and Regrowth Approach. J.Med.Chem., 61, 2018
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6Q73
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![BU of 6q73 by Molmil](/molmil-images/mine/6q73) | PI3K delta in complex with N[2chloro5(3,6dihydro2Hpyran4yl)pyridin3yl]methanesulfonamide | 分子名称: | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform, ~{N}-[2-chloranyl-5-(3,6-dihydro-2~{H}-pyran-4-yl)pyridin-3-yl]methanesulfonamide | 著者 | Convery, M.A, Rowland, P, Down, K, Barton, N. | 登録日 | 2018-12-12 | 公開日 | 2018-12-26 | 最終更新日 | 2021-09-29 | 実験手法 | X-RAY DIFFRACTION (2.21 Å) | 主引用文献 | Discovery of Potent, Efficient, and Selective Inhibitors of Phosphoinositide 3-Kinase delta through a Deconstruction and Regrowth Approach. J.Med.Chem., 61, 2018
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6FH5
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![BU of 6fh5 by Molmil](/molmil-images/mine/6fh5) | PI3Kg IN COMPLEX WITH Compound 7 | 分子名称: | 3-methyl-1-(oxan-4-yl)-8-pyridin-3-yl-imidazo[4,5-c]quinolin-2-one, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | 著者 | Petersen, J, Barlaam, B. | 登録日 | 2018-01-12 | 公開日 | 2019-01-30 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (2.84 Å) | 主引用文献 | Discovery and Optimisation of a Novel Series of 3-Cinnoline Carboxamides as Orally Bioavailable, Highly Potent and Selective Ataxia Telangiectasia Mutated (ATM) inhibitors To Be Published
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6GY0
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![BU of 6gy0 by Molmil](/molmil-images/mine/6gy0) | mPI3Kd IN COMPLEX WITH AZ3 | 分子名称: | 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 | 著者 | Petersen, J. | 登録日 | 2018-06-27 | 公開日 | 2019-02-06 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (2.55 Å) | 主引用文献 | A class of highly selective inhibitors bind to an active state of PI3K gamma. Nat.Chem.Biol., 15, 2019
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6NCT
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![BU of 6nct by Molmil](/molmil-images/mine/6nct) | Structure of p110alpha/niSH2 - vector data collection | 分子名称: | Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform, SULFATE ION, ... | 著者 | Miller, M.S, Maheshwari, S, Amzel, L.M, Gabelli, S.B. | 登録日 | 2018-12-12 | 公開日 | 2019-02-06 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (3.35 Å) | 主引用文献 | Getting the Most Out of Your Crystals: Data Collection at the New High-Flux, Microfocus MX Beamlines at NSLS-II. Molecules, 24, 2019
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6I3U
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![BU of 6i3u by Molmil](/molmil-images/mine/6i3u) | |
6MUM
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![BU of 6mum by Molmil](/molmil-images/mine/6mum) | Murine PI3K delta kinsae domain - cpd 3 | 分子名称: | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform, [(3S)-3-{[8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-9H-purin-6-yl]oxy}pyrrolidin-1-yl](oxan-4-yl)methanone | 著者 | Fischmann, T.O. | 登録日 | 2018-10-23 | 公開日 | 2019-05-01 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (3.06 Å) | 主引用文献 | Structure Overhaul Affords a Potent Purine PI3K delta Inhibitor with Improved Tolerability. J.Med.Chem., 62, 2019
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6MUL
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![BU of 6mul by Molmil](/molmil-images/mine/6mul) | Murine PI3K delta kinsae domain - cpd 1 | 分子名称: | 1-{1-[8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-9H-purin-6-yl]piperidin-4-yl}-1,3-dihydro-2H-imidazo[4,5-b]pyridin-2-one, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | 著者 | Fischmann, T.O. | 登録日 | 2018-10-23 | 公開日 | 2019-05-01 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (3.09 Å) | 主引用文献 | Structure Overhaul Affords a Potent Purine PI3K delta Inhibitor with Improved Tolerability. J.Med.Chem., 62, 2019
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6IG9
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![BU of 6ig9 by Molmil](/molmil-images/mine/6ig9) | |
6OAC
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![BU of 6oac by Molmil](/molmil-images/mine/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 | 分子名称: | 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 | 著者 | Burke, J.E, McPhail, J.A. | 登録日 | 2019-03-15 | 公開日 | 2019-06-26 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (3.15 Å) | 主引用文献 | (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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6JXA
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![BU of 6jxa by Molmil](/molmil-images/mine/6jxa) | Tel1 kinase compact monomer | 分子名称: | Serine/threonine-protein kinase TEL1 | 著者 | Xin, J. | 登録日 | 2019-04-23 | 公開日 | 2019-07-03 | 最終更新日 | 2024-03-27 | 実験手法 | ELECTRON MICROSCOPY (4.3 Å) | 主引用文献 | Structural basis of allosteric regulation of Tel1/ATM kinase. Cell Res., 29, 2019
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6JXC
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![BU of 6jxc by Molmil](/molmil-images/mine/6jxc) | Tel1 kinase butterfly symmetric dimer | 分子名称: | Serine/threonine-protein kinase TEL1 | 著者 | Xin, J. | 登録日 | 2019-04-23 | 公開日 | 2019-07-03 | 最終更新日 | 2024-03-27 | 実験手法 | ELECTRON MICROSCOPY (4.1 Å) | 主引用文献 | Structural basis of allosteric regulation of Tel1/ATM kinase. Cell Res., 29, 2019
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6PYR
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![BU of 6pyr by Molmil](/molmil-images/mine/6pyr) | Human PI3Kdelta in complex with Compound 2-10 ((3S)-3-benzyl-3-methyl-5-[5-(2-methylpyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-1,3-dihydro-2H-indol-2-one) | 分子名称: | (3S)-3-benzyl-3-methyl-5-[5-(2-methylpyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-1,3-dihydro-2H-indol-2-one, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | 著者 | Lesburg, C.A, Augustin, M.A. | 登録日 | 2019-07-30 | 公開日 | 2019-08-28 | 最終更新日 | 2024-03-13 | 実験手法 | X-RAY DIFFRACTION (2.21 Å) | 主引用文献 | Design of selective PI3K delta inhibitors using an iterative scaffold-hopping workflow. Bioorg.Med.Chem.Lett., 29, 2019
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6PYS
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![BU of 6pys by Molmil](/molmil-images/mine/6pys) | Human PI3Kalpha in complex with Compound 2-10 ((3S)-3-benzyl-3-methyl-5-[5-(2-methylpyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-1,3-dihydro-2H-indol-2-one) | 分子名称: | (3S)-3-benzyl-3-methyl-5-[5-(2-methylpyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-1,3-dihydro-2H-indol-2-one, GLYCEROL, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | 著者 | Lesburg, C.A, Augustin, M.A. | 登録日 | 2019-07-30 | 公開日 | 2019-08-28 | 最終更新日 | 2024-03-13 | 実験手法 | X-RAY DIFFRACTION (2.19 Å) | 主引用文献 | Design of selective PI3K delta inhibitors using an iterative scaffold-hopping workflow. Bioorg.Med.Chem.Lett., 29, 2019
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6PYU
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![BU of 6pyu by Molmil](/molmil-images/mine/6pyu) | Human PI3Kdelta in complex with Compound 4-2 ((3S)-1'-(cyclopropanecarbonyl)-5-(quinoxalin-6-yl)spiro[indole-3,2'-pyrrolidin]-2(1H)-one) | 分子名称: | (3S)-1'-(cyclopropanecarbonyl)-5-(quinoxalin-6-yl)spiro[indole-3,2'-pyrrolidin]-2(1H)-one, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | 著者 | Lesburg, C.A, Augustin, M.A. | 登録日 | 2019-07-30 | 公開日 | 2019-08-28 | 最終更新日 | 2024-03-13 | 実験手法 | X-RAY DIFFRACTION (2.54 Å) | 主引用文献 | Design of selective PI3K delta inhibitors using an iterative scaffold-hopping workflow. Bioorg.Med.Chem.Lett., 29, 2019
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6HI1
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![BU of 6hi1 by Molmil](/molmil-images/mine/6hi1) | |
6HI9
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![BU of 6hi9 by Molmil](/molmil-images/mine/6hi9) | |
6HI2
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![BU of 6hi2 by Molmil](/molmil-images/mine/6hi2) | PI3 Kinase Delta in complex with 3{6[(1S,6R)3oxabicyclo[4.1.0]heptan6yl]pyridin2yl}phenol | 分子名称: | 3-[6-[(1~{S},6~{R})-3-oxabicyclo[4.1.0]heptan-6-yl]pyridin-2-yl]phenol, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | 著者 | Convery, M.A, Summers, D, Peace, S. | 登録日 | 2018-08-29 | 公開日 | 2019-09-11 | 最終更新日 | 2024-05-15 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | A theoretical and experimental investigation into the conformational bias of aryl cyclopropylpyrans, novel bioisosteres for N-aryl morpholines. to be published
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6GVF
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![BU of 6gvf by Molmil](/molmil-images/mine/6gvf) | Crystal structure of PI3K alpha in complex with 3-(2-Amino-benzooxazol-5-yl)-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-4-ylamine | 分子名称: | 5-(4-azanyl-1-propan-2-yl-pyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | 著者 | Ouvry, G, Aurelly, M, Bonnary, L, Borde, E, Bouix-Peter, C, Chantalat, L, Clary, L, Defoin-Platel, C, Deret, S, Forissier, M, Harris, C.S, Isabet, T, Lamy, L, Luzy, A.P, Pascau, J, Soulet, C, Taddei, A, Taquet, N, Tomas, L, Thoreau, E, Varvier, E, Vial, E, Hennequin, L.F. | 登録日 | 2018-06-21 | 公開日 | 2019-10-02 | 最終更新日 | 2024-05-15 | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | 主引用文献 | Impact of Minor Structural Modifications on Properties of a Series of mTOR Inhibitors. Acs Med.Chem.Lett., 10, 2019
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6GVH
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![BU of 6gvh by Molmil](/molmil-images/mine/6gvh) | Crystal structure of PI3K alpha in complex with 3-(2-Amino-benzooxazol-5-yl)-4-chloro-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-6-ylamine | 分子名称: | 5-(6-azanyl-4-chloranyl-1-propan-2-yl-pyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | 著者 | Ouvry, G, Aurelly, M, Bonnary, L, Borde, E, Bouix-Peter, C, Chantalat, L, Clary, L, Defoin-Platel, C, Deret, S, Forissier, M, Harris, C.S, Isabet, T, Lamy, L, Luzy, A.P, Pascau, J, Soulet, C, Taddei, A, Taquet, N, Tomas, L, Thoreau, E, Varvier, E, Vial, E, Hennequin, L.F. | 登録日 | 2018-06-21 | 公開日 | 2019-10-02 | 最終更新日 | 2024-05-15 | 実験手法 | X-RAY DIFFRACTION (2.74 Å) | 主引用文献 | Impact of Minor Structural Modifications on Properties of a Series of mTOR Inhibitors. Acs Med.Chem.Lett., 10, 2019
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