3K54
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![BU of 3k54 by Molmil](/molmil-images/mine/3k54) | Structures of human Bruton's tyrosine kinase in active and inactive conformations suggests a mechanism of activation for TEC family kinases. | Descriptor: | N-(2-CHLORO-6-METHYLPHENYL)-2-({6-[4-(2-HYDROXYETHYL)PIPERAZIN-1-YL]-2-METHYLPYRIMIDIN-4-YL}AMINO)-1,3-THIAZOLE-5-CARBOXAMIDE, Tyrosine-protein kinase BTK | Authors: | Marcotte, D.J, Liu, Y.-T, Arduini, R.M, Hession, C.A, Miatkowski, K, Wildes, C.P, Cullen, P.F, Hopkins, B.T, Mertsching, E, Jenkins, T.J, Romanowski, M.J, Baker, D.P, Silvian, L.F. | Deposit date: | 2009-10-06 | Release date: | 2010-01-19 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | Structures of human Bruton's tyrosine kinase in active and inactive conformations suggest a mechanism of activation for TEC family kinases. Protein Sci., 19, 2010
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3GEN
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![BU of 3gen by Molmil](/molmil-images/mine/3gen) | The 1.6 A crystal structure of human bruton's tyrosine kinase bound to a pyrrolopyrimidine-containing compound | Descriptor: | 4-Amino-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl-cyclopentane, Tyrosine-protein kinase BTK | Authors: | Marcotte, D.J, Liu, Y.T, Arduini, R.M, Hession, C.A, Miatkowski, K, Wildes, C.P, Cullen, P.F, Hopkins, B, Mertsching, E, Jenkins, T.J, Romanowski, M.J, Baker, D.P, Silvian, L.F. | Deposit date: | 2009-02-25 | Release date: | 2010-01-19 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Structures of human Bruton's tyrosine kinase in active and inactive conformations suggest a mechanism of activation for TEC family kinases. Protein Sci., 19, 2010
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6NZM
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![BU of 6nzm by Molmil](/molmil-images/mine/6nzm) | Brutons tyrosine kinase in complex with compound 50. | Descriptor: | 1,2-ETHANEDIOL, N-[2-fluoro-6-(pyrrolidin-1-yl)phenyl]-N'-{3-[(2R)-1-(2-hydroxyethyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-2-yl]phenyl}urea, Tyrosine-protein kinase BTK | Authors: | Marcotte, D.J. | Deposit date: | 2019-02-14 | Release date: | 2019-06-12 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | Optimization of novel reversible Bruton's tyrosine kinase inhibitors identified using Tethering-fragment-based screens. Bioorg.Med.Chem., 27, 2019
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7N4S
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![BU of 7n4s by Molmil](/molmil-images/mine/7n4s) | Bruton's tyrosine kinase in complex with compound 65 | Descriptor: | (3R,3'R)-3-anilino-1'-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)[1,3'-bipiperidin]-2-one, Tyrosine-protein kinase BTK | Authors: | Metrick, C.M, Marcotte, D.J. | Deposit date: | 2021-06-04 | Release date: | 2022-05-18 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Utilizing structure based drug design and metabolic soft spot identification to optimize the in vitro potency and in vivo pharmacokinetic properties leading to the discovery of novel reversible Bruton's tyrosine kinase inhibitors. Bioorg.Med.Chem., 44, 2021
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7N4R
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![BU of 7n4r by Molmil](/molmil-images/mine/7n4r) | Bruton's tyrosine kinase in complex with compound 21 | Descriptor: | DIMETHYL SULFOXIDE, N-{2-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl}-N~2~-phenylglycinamide, Tyrosine-protein kinase BTK | Authors: | Metrick, C.M, Marcotte, D.J. | Deposit date: | 2021-06-04 | Release date: | 2022-05-18 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.62 Å) | Cite: | Utilizing structure based drug design and metabolic soft spot identification to optimize the in vitro potency and in vivo pharmacokinetic properties leading to the discovery of novel reversible Bruton's tyrosine kinase inhibitors. Bioorg.Med.Chem., 44, 2021
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7N4Q
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![BU of 7n4q by Molmil](/molmil-images/mine/7n4q) | Bruton's tyrosine kinase in complex with compound 45 | Descriptor: | (2R)-2-(3-chloro-5-fluoroanilino)-2-cyclopropyl-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide, Tyrosine-protein kinase BTK | Authors: | Metrick, C.M, Marcotte, D.J. | Deposit date: | 2021-06-04 | Release date: | 2022-05-18 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Utilizing structure based drug design and metabolic soft spot identification to optimize the in vitro potency and in vivo pharmacokinetic properties leading to the discovery of novel reversible Bruton's tyrosine kinase inhibitors. Bioorg.Med.Chem., 44, 2021
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8FLG
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![BU of 8flg by Molmil](/molmil-images/mine/8flg) | Bruton's tyrosine kinase in complex with an orthosteric inhibitor | Descriptor: | DIMETHYL SULFOXIDE, N~2~-(3-chlorophenyl)-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]glycinamide, Tyrosine-protein kinase BTK | Authors: | Metrick, C.M, Marcotte, D.J. | Deposit date: | 2022-12-21 | Release date: | 2023-03-01 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Discovery of structural diverse reversible BTK inhibitors utilized to develop a novel in vivo CD69 and CD86 PK/PD mouse model. Bioorg.Med.Chem.Lett., 80, 2023
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8FLH
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![BU of 8flh by Molmil](/molmil-images/mine/8flh) | Bruton's tyrosine kinase in complex with an orthosteric inhibitor | Descriptor: | 2-(3,5-dichloroanilino)-1-{(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]azepan-1-yl}ethan-1-one, DIMETHYL SULFOXIDE, Tyrosine-protein kinase BTK | Authors: | Metrick, C.M, Marcotte, D.J. | Deposit date: | 2022-12-21 | Release date: | 2023-03-01 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Discovery of structural diverse reversible BTK inhibitors utilized to develop a novel in vivo CD69 and CD86 PK/PD mouse model. Bioorg.Med.Chem.Lett., 80, 2023
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8FLV
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![BU of 8flv by Molmil](/molmil-images/mine/8flv) | Bruton's tyrosine kinase in complex with compound 34 | Descriptor: | 2-(3,5-dichloroanilino)-1-{(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}ethan-1-one, DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, ... | Authors: | Metrick, C.M, Marcotte, D.J. | Deposit date: | 2022-12-22 | Release date: | 2023-04-05 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Discovery of structural diverse reversible BTK inhibitors utilized to develop a novel in vivo CD69 and CD86 PK/PD mouse model. Bioorg.Med.Chem.Lett., 80, 2023
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