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PDB: 103 件
4CRF
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BU of 4crf by Molmil
Creating novel F1 inhibitors through fragment based lead generation and structure aided drug design
分子名称: CHLORIDE ION, Coagulation factor XIa light chain, GLYCEROL, ...
著者Sandmark, J, Oster, L, Fjellstrom, O, Akkaya, S, Beisel, H.G, Eriksson, P.O, Erixon, K, Gustafsson, D, Jurva, U, Kang, D, Karis, D, Knecht, W, Nerme, V, Nilsson, I, Olsson, T, Redzic, A, Roth, R, Tigerstrom, A.
登録日2014-02-26
公開日2015-02-11
最終更新日2022-05-04
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Creating Novel Activated Factor Xi Inhibitors Through Fragment Based Lead Generation and Structure Aided Drug Design.
Plos One, 10, 2015
4CRG
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BU of 4crg by Molmil
Creating novel F1 inhibitors through fragment based lead generation and structure aided drug design
分子名称: 6-carbamimidoyl-N-phenyl-4-(pyrimidin-2-ylamino)naphthalene-2-carboxamide, COAGULATION FACTOR XI, GLYCEROL, ...
著者Sandmark, J, Oster, L, Fjellstrom, O, Akkaya, S, Beisel, H.G, Eriksson, P.O, Erixon, K, Gustafsson, D, Jurva, U, Kang, D, Karis, D, Knecht, W, Nerme, V, Nilsson, I, Olsson, T, Redzic, A, Roth, R, Tigerstrom, A.
登録日2014-02-26
公開日2015-02-11
実験手法X-RAY DIFFRACTION (1.25 Å)
主引用文献Creating Novel Activated Factor Xi Inhibitors Through Fragment Based Lead Generation and Structure Aided Drug Design.
Plos One, 10, 2015
4CRE
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BU of 4cre by Molmil
Creating novel F1 inhibitors through fragment based lead generation and structure aided drug design
分子名称: 6-chloro-4-methyl-1H-quinolin-2-one, COAGULATION FACTOR XI, SULFATE ION
著者Sandmark, J, Oster, L, Fjellstrom, O, Akkaya, S, Beisel, H.G, Eriksson, P.O, Erixon, K, Gustafsson, D, Jurva, U, Kang, D, Karis, D, Knecht, W, Nerme, V, Nilsson, I, Olsson, T, Redzic, A, Roth, R, Tigerstrom, A.
登録日2014-02-26
公開日2015-02-11
最終更新日2018-04-04
実験手法X-RAY DIFFRACTION (1.73 Å)
主引用文献Creating Novel Activated Factor Xi Inhibitors Through Fragment Based Lead Generation and Structure Aided Drug Design.
Plos One, 10, 2015
4CR5
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BU of 4cr5 by Molmil
Creating novel F1 inhibitors through fragment based lead generation and structure aided drug design
分子名称: 6-chloroquinolin-2(1H)-one, COAGULATION FACTOR XIA, SULFATE ION
著者Sandmark, J, Oster, L, Fjellstrom, O, Akkaya, S, Beisel, H.G, Eriksson, P.O, Erixon, K, Gustafsson, D, Jurva, U, Kang, D, Karis, D, Knecht, W, Nerme, V, Nilsson, I, Olsson, T, Redzic, A, Roth, R, Tigerstrom, A.
登録日2014-02-25
公開日2015-02-11
最終更新日2018-04-04
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Creating Novel Activated Factor Xi Inhibitors Through Fragment Based Lead Generation and Structure Aided Drug Design.
Plos One, 10, 2015
4CR9
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BU of 4cr9 by Molmil
Creating novel F1 inhibitors through fragment based lead generation and structure aided drug design
分子名称: 4-methylquinoline-2,6-diamine, COAGULATION FACTOR XI, SULFATE ION
著者Sandmark, J, Oster, L, Fjellstrom, O, Akkaya, S, Beisel, H.G, Eriksson, P.O, Erixon, K, Gustafsson, D, Jurva, U, Kang, D, Karis, D, Knecht, W, Nerme, V, Nilsson, I, Olsson, T, Redzic, A, Roth, R, Tigerstrom, A.
登録日2014-02-26
公開日2015-02-11
最終更新日2018-04-04
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Creating Novel Activated Factor Xi Inhibitors Through Fragment Based Lead Generation and Structure Aided Drug Design.
Plos One, 10, 2015
4CRC
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BU of 4crc by Molmil
Creating novel F1 inhibitors through fragment based lead generation and structure aided drug design
分子名称: (2S)-2-[[(E)-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenyl-N-[4-(1H-1,2,3,4-tetrazol-5-yl)phenyl]propanamide, COAGULATION FACTOR XI, SULFATE ION
著者Sandmark, J, Oster, L, Fjellstrom, O, Akkaya, S, Beisel, H.G, Eriksson, P.O, Erixon, K, Gustafsson, D, Jurva, U, Kang, D, Karis, D, Knecht, W, Nerme, V, Nilsson, I, Olsson, T, Redzic, A, Roth, R, Tigerstrom, A.
登録日2014-02-26
公開日2015-02-11
最終更新日2015-08-19
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Creating Novel Activated Factor Xi Inhibitors Through Fragment Based Lead Generation and Structure Aided Drug Design.
Plos One, 10, 2015
4CRA
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BU of 4cra by Molmil
Creating novel F1 inhibitors through fragment based lead generation and structure aided drug design
分子名称: COAGULATION FACTOR XI, GLYCEROL, N-[(1S)-2-[(2-amino-5-quinolyl)methylamino]-1-benzyl-2-oxo-ethyl]-4-hydroxy-2-oxo-1H-quinoline-6-carboxamide, ...
著者Sandmark, J, Oster, L, Fjellstrom, O, Akkaya, S, Beisel, H.G, Eriksson, P.O, Erixon, K, Gustafsson, D, Jurva, U, Kang, D, Karis, D, Knecht, W, Nerme, V, Nilsson, I, Olsson, T, Redzic, A, Roth, R, Tigerstrom, A.
登録日2014-02-26
公開日2015-02-11
最終更新日2018-04-04
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Creating Novel Activated Factor Xi Inhibitors Through Fragment Based Lead Generation and Structure Aided Drug Design.
Plos One, 10, 2015
4CRB
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BU of 4crb by Molmil
Creating novel F1 inhibitors through fragment based lead generation and structure aided drug design
分子名称: COAGULATION FACTOR XI, GLYCEROL, N-[(1S)-1-benzyl-2-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethylamino]-2-oxo-ethyl]-4-hydroxy-2-oxo-1H-quinoline-6-carboxamide, ...
著者Sandmark, J, Oster, L, Fjellstrom, O, Akkaya, S, Beisel, H.G, Eriksson, P.O, Erixon, K, Gustafsson, D, Jurva, U, Kang, D, Karis, D, Knecht, W, Nerme, V, Nilsson, I, Olsson, T, Redzic, A, Roth, R, Tigerstrom, A.
登録日2014-02-26
公開日2015-02-11
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献Creating Novel Activated Factor Xi Inhibitors Through Fragment Based Lead Generation and Structure Aided Drug Design.
Plos One, 10, 2015
4CRD
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BU of 4crd by Molmil
Creating novel F1 inhibitors through fragment based lead generation and structure aided drug design
分子名称: COAGULATION FACTOR XI, Methyl N-[4-[5-chloro-2-[[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]methyl]-1H-imidazol-4-yl]phenyl]carbamate, SULFATE ION
著者Sandmark, J, Oster, L, Fjellstrom, O, Akkaya, S, Beisel, H.G, Eriksson, P.O, Erixon, K, Gustafsson, D, Jurva, U, Kang, D, Karis, D, Knecht, W, Nerme, V, Nilsson, I, Olsson, T, Redzic, A, Roth, R, Tigerstrom, A.
登録日2014-02-26
公開日2015-02-11
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Creating Novel Activated Factor Xi Inhibitors Through Fragment Based Lead Generation and Structure Aided Drug Design.
Plos One, 10, 2015
5T27
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BU of 5t27 by Molmil
mPI3Kd IN COMPLEX WITH 5d
分子名称: 3-(benzotriazol-1-yl)-5-[1-methyl-5-[(1~{S})-1-morpholin-4-ylethyl]-1,2,4-triazol-3-yl]pyrazin-2-amine, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
著者Petersen, J, Terstige, I, Perry, M, Svensson, T, Tyrchan, C, Lindmark, H, Oster, L.
登録日2016-08-23
公開日2017-04-19
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Discovery of triazole aminopyrazines as a highly potent and selective series of PI3K delta inhibitors.
Bioorg. Med. Chem. Lett., 27, 2017
5T23
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BU of 5t23 by Molmil
PI3Kg IN COMPLEX WITH 5d
分子名称: 3-(benzotriazol-1-yl)-5-[1-methyl-5-[(1~{S})-1-morpholin-4-ylethyl]-1,2,4-triazol-3-yl]pyrazin-2-amine, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
著者Petersen, J, Terstige, I, Perry, M, Svensson, T, Tyrchan, C, Lindmark, H, Oster, L.
登録日2016-08-23
公開日2017-04-19
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2.78 Å)
主引用文献Discovery of triazole aminopyrazines as a highly potent and selective series of PI3K delta inhibitors.
Bioorg. Med. Chem. Lett., 27, 2017
5T2B
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BU of 5t2b by Molmil
mPI3Kd IN COMPLEX WITH 5e
分子名称: 5-[1-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]-3-(1~{H}-pyrazol-4-yl)pyrazin-2-amine, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
著者Petersen, J, Terstige, I, Perry, M, Svensson, T, Tyrchan, C, Lindmark, H, Oster, L.
登録日2016-08-23
公開日2017-04-19
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Discovery of triazole aminopyrazines as a highly potent and selective series of PI3K delta inhibitors.
Bioorg. Med. Chem. Lett., 27, 2017
5T2I
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BU of 5t2i by Molmil
mPI3Kd IN COMPLEX WITH 7k
分子名称: 1-[3-azanyl-6-[1-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]pyrazin-2-yl]pyrazole-4-carboxamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
著者Petersen, J, Terstige, I, Perry, M, Svensson, T, Tyrchan, C, Lindmark, H, Oster, L.
登録日2016-08-23
公開日2017-04-19
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Discovery of triazole aminopyrazines as a highly potent and selective series of PI3K delta inhibitors.
Bioorg. Med. Chem. Lett., 27, 2017
5T2D
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BU of 5t2d by Molmil
mPI3Kd IN COMPLEX WITH 7j
分子名称: 4-[3-azanyl-6-[1-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]pyrazin-2-yl]-~{N},~{N}-dimethyl-pyrazole-1-sulfonamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
著者Petersen, J, Terstige, I, Perry, M, Svensson, T, Tyrchan, C, Lindmark, H, Oster, L.
登録日2016-08-23
公開日2017-04-19
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2.9 Å)
主引用文献Discovery of triazole aminopyrazines as a highly potent and selective series of PI3K delta inhibitors.
Bioorg. Med. Chem. Lett., 27, 2017
5T2M
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BU of 5t2m by Molmil
mPI3Kd IN COMPLEX WITH 7m
分子名称: 4-[3-azanyl-6-[1-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]pyrazin-2-yl]benzamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
著者Petersen, J, Terstige, I, Perry, M, Svensson, T, Tyrchan, C, Lindmark, H, Oster, L.
登録日2016-08-23
公開日2017-04-19
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Discovery of triazole aminopyrazines as a highly potent and selective series of PI3K delta inhibitors.
Bioorg. Med. Chem. Lett., 27, 2017
5T2G
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BU of 5t2g by Molmil
mPI3Kd IN COMPLEX WITH 7i
分子名称: 4-[3-azanyl-6-[1-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]pyrazin-2-yl]pyrazole-1-carboxamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
著者Petersen, J, Terstige, I, Perry, M, Svensson, T, Tyrchan, C, Lindmark, H, Oster, L.
登録日2016-08-23
公開日2017-04-19
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2.55 Å)
主引用文献Discovery of triazole aminopyrazines as a highly potent and selective series of PI3K delta inhibitors.
Bioorg. Med. Chem. Lett., 27, 2017
5T28
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BU of 5t28 by Molmil
mPI3Kd IN COMPLEX WITH 5k
分子名称: 3-(benzotriazol-1-yl)-5-[1-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]pyrazin-2-amine, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
著者Petersen, J, Terstige, I, Perry, M, Svensson, T, Tyrchan, C, Lindmark, H, Oster, L.
登録日2016-08-23
公開日2017-04-12
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Discovery of triazole aminopyrazines as a highly potent and selective series of PI3K delta inhibitors.
Bioorg. Med. Chem. Lett., 27, 2017
5T2L
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BU of 5t2l by Molmil
mPI3Kd IN COMPLEX WITH 7l
分子名称: 1-[3-azanyl-6-[1-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]pyrazin-2-yl]pyrazole-3-carboxamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
著者Petersen, J, Terstige, I, Perry, M, Svensson, T, Tyrchan, C, Lindmark, H, Oster, L.
登録日2016-08-23
公開日2017-04-19
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2.55 Å)
主引用文献Discovery of triazole aminopyrazines as a highly potent and selective series of PI3K delta inhibitors.
Bioorg. Med. Chem. Lett., 27, 2017
6G5J
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BU of 6g5j by Molmil
Secreted phospholipase A2 type X in complex with ligand
分子名称: (3~{R})-3-[3-[2-aminocarbonyl-6-(trifluoromethyloxy)indol-1-yl]phenyl]butanoic acid, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ...
著者Sandmark, J, Oster, L.
登録日2018-03-29
公開日2018-09-05
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献Design of Selective sPLA2-X Inhibitor (-)-2-{2-[Carbamoyl-6-(trifluoromethoxy)-1H-indol-1-yl]pyridine-2-yl}propanoic Acid.
ACS Med Chem Lett, 9, 2018
5A86
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BU of 5a86 by Molmil
Structure of pregnane X receptor in complex with a Sphingosine 1- Phosphate Receptor 1 Antagonist
分子名称: 4-chloro-N-[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]benzenesulfonamide, NUCLEAR RECEPTOR COACTIVATOR 1, NUCLEAR RECEPTOR SUBFAMILY 1 GROUP I MEMBER 2
著者Xue, Y, Oster, L.
登録日2015-07-13
公開日2015-10-21
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2.25 Å)
主引用文献Identification and Optimization of Benzimidazole Sulfonamides as Orally Bioavailable Sphingosine 1-Phosphate Receptor 1 Antagonists with in Vivo Activity.
J.Med.Chem., 58, 2015
6T3B
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BU of 6t3b by Molmil
Crystal structure of PI3Kgamma with a dihydropurinone inhibitor (compound 4)
分子名称: 2-[(4-methoxy-2-methyl-phenyl)amino]-7-methyl-9-(4-oxidanylcyclohexyl)purin-8-one, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
著者Petersen, J, Oster, L, Schimpl, M, Goldberg, F.W, Finlay, M.R.V, Ting, A.K.T, Beattie, D, Lamont, G.M, Fallan, C, Wrigley, G.L, Howard, M.R, Williamson, B, Davies, B.R, Cadogan, E.B, Ramos-Montoya, A, Dean, E.
登録日2019-10-10
公開日2020-01-01
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (3.01 Å)
主引用文献The Discovery of 7-Methyl-2-[(7-methyl[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-9-(tetrahydro-2H-pyran-4-yl)-7,9-dihydro-8H-purin-8-one (AZD7648), a Potent and Selective DNA-Dependent Protein Kinase (DNA-PK) Inhibitor.
J.Med.Chem., 63, 2020
5ALB
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BU of 5alb by Molmil
Ticagrelor antidote candidate MEDI2452 in complex with ticagrelor
分子名称: MEDI2452 HEAVY CHAIN, MEDI2452 LIGHT CHAIN, Ticagrelor
著者Buchanan, A, Newton, P, Pehrsson, S, Inghardt, T, Antonsson, T, Svensson, P, Sjogren, T, Oster, L, Janefeldt, A, Sandinge, A, Keyes, F, Austin, M, Spooner, J, Penney, M, Howells, G, Vaughan, T, Nylander, S.
登録日2015-03-07
公開日2015-04-01
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.16 Å)
主引用文献Structural and Functional Characterisation of a Specific Antidote for Ticagrelor.
Blood, 125, 2015
5ALC
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BU of 5alc by Molmil
Ticagrelor antidote candidate Fab 72 in complex with ticagrelor
分子名称: ANTI-TICAGRELOR FAB 72, HEAVY CHAIN, LIGHT CHAIN, ...
著者Buchanan, A, Newton, P, Pehrsson, S, Inghardt, T, Antonsson, T, Svensson, P, Sjogren, T, Oster, L, Janefeldt, A, Sandinge, A, Keyes, F, Austin, M, Spooner, J, Penney, M, Howells, G, Vaughan, T, Nylander, S.
登録日2015-03-07
公開日2015-04-01
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Structural and Functional Characterisation of a Specific Antidote for Ticagrelor.
Blood, 125, 2015
8STG
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BU of 8stg by Molmil
Discovery and clinical validation of RLY-4008, the first highly selective FGFR2 inhibitor with activity across FGFR2 alterations and resistance mutations
分子名称: Fibroblast growth factor receptor 2, N-{4-[(5P)-4-amino-5-{3-fluoro-4-[(4-methylpyrimidin-2-yl)oxy]phenyl}-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl}-2-methylpropanamide
著者Valverde, R, Foster, L.
登録日2023-05-10
公開日2023-06-07
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (3.79 Å)
主引用文献RLY-4008, the First Highly Selective FGFR2 Inhibitor with Activity across FGFR2 Alterations and Resistance Mutations.
Cancer Discov, 13, 2023
7OU8
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BU of 7ou8 by Molmil
Human O-GlcNAc hydrolase in complex with DNJNAc-thiazolidines
分子名称: 1,2-ETHANEDIOL, CALCIUM ION, O-GlcNAcase BT_4395, ...
著者Males, A, Davies, G.J, Gonzalez-Cuesta, M, Mellet, C.O, Fernandez, J.M.G, Sidhu, P, Ashmus, R, Busmann, J, Vocadlo, D.J, Foster, L.
登録日2021-06-11
公開日2022-04-13
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Bicyclic Picomolar OGA Inhibitors Enable Chemoproteomic Mapping of Its Endogenous Post-translational Modifications
J.Am.Chem.Soc., 144, 2022

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