6BNS
 
 | | STRUCTURE OF HUMAN PREGNANE X RECEPTOR LIGAND BINDING DOMAIN BOUND TETHERED WITH SRC co-activator peptide and Compound 25a AKA BICYCLIC HEXAFLUOROISOPROPYL 2 ALCOHOL SULFONAMIDES | | 分子名称: | 2-[(2S)-4-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-1,4-benzothiazin-2-yl]-N-(2-hydroxy-2-methylpropyl)acetamide, Nuclear receptor subfamily 1 group I member 2,Nuclear receptor coactivator 1 Chimera | | 著者 | DHAR, T.G, GONG, H, WEINSTEIN, D.S, LU, Z, DUAN, J.J.W, STACHURA, S, HAQUE, L, KARMAKAR, A, HEMAGIRI, H, RAUT, D.K, GUPTA, A.K, KHAN, J.A, SACK, J.S, CAMAC, D.M, PUDZIANOWSKI, A.A, WU, D.R, YARDE, M, SHEN, D.R, BOROWSKI, V, XIE, J.H, SUN, H, ARIENZO, C.D, DABROS, M, GALELLA, M.A, WANG, F, WEIGELT, C.A, ZHAO, Q, FOSTER, W, SOMERVILLE, J.E, SALTER-CID, L.M, BARRISH, J.C, CARTER, P.H. | | 登録日 | 2017-11-17 | | 公開日 | 2017-12-20 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (2.56 Å) | | 主引用文献 | Identification of bicyclic hexafluoroisopropyl alcohol sulfonamides as retinoic acid receptor-related orphan receptor gamma (ROR gamma /RORc) inverse agonists. Employing structure-based drug design to improve pregnane X receptor (PXR) selectivity.
Bioorg. Med. Chem. Lett., 28, 2018
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6O98
 | | Crystal structure of RAR-related orphan receptor C in complex with a phenyl (3-phenylpyrrolidin-3-yl)sulfone inhibitor | | 分子名称: | 1-(4-{(3R)-3-[(4-fluorophenyl)sulfonyl]-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidine-1-carbonyl}piperazin-1-yl)ethan-1-one, Nuclear receptor ROR-gamma | | 著者 | Sack, J.S. | | 登録日 | 2019-03-13 | | 公開日 | 2019-03-20 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (2.29 Å) | | 主引用文献 | Structure-based Discovery of Phenyl (3-Phenylpyrrolidin-3-yl)sulfones as Selective, Orally Active ROR gamma t Inverse Agonists.
ACS Med Chem Lett, 10, 2019
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6XFV
 | | CRYSTAL STRUCTURE OF RAR-RELATED ORPHAN RECEPTOR C IN COMPLEX WITH A NOVEL INVERSE AGONIST | | 分子名称: | 1-(4-{(3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidine-1-carbonyl}piperidin-1-yl)ethan-1-one, Nuclear receptor ROR-gamma | | 著者 | Sack, J.S. | | 登録日 | 2020-06-16 | | 公開日 | 2020-08-12 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.15 Å) | | 主引用文献 | Discovery of (3S,4S)-3-methyl-3-(4-fluorophenyl)-4-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxyprop-2-yl)phenyl)pyrrolidines as novel ROR gamma t inverse agonists.
Bioorg.Med.Chem.Lett., 30, 2020
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6BN6
 | | IDENTIFICATION OF BICYCLIC HEXAFLUOROISOPROPYL ALCOHOL SULFONAMIDES AS RORGT/RORC INVERSE AGONISTS | | 分子名称: | 2-[(2S)-4-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-1,4-benzothiazin-2-yl]-N-(2-hydroxy-2-methylpropyl)acetamide, Nuclear receptor ROR-gamma, SULFATE ION | | 著者 | Sack, J. | | 登録日 | 2017-11-16 | | 公開日 | 2017-12-20 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | Identification of bicyclic hexafluoroisopropyl alcohol sulfonamides as retinoic acid receptor-related orphan receptor gamma (ROR gamma /RORc) inverse agonists. Employing structure-based drug design to improve pregnane X receptor (PXR) selectivity.
Bioorg. Med. Chem. Lett., 28, 2018
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3BV2
 | | Morpholino pyrrolotriazine P38 Alpha map kinase inhibitor compound 30 | | 分子名称: | 5-methyl-4-[(2-methyl-5-{[(2-morpholin-4-ylpyridin-4-yl)carbonyl]amino}phenyl)amino]-N-(1-phenylethenyl)pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide, Mitogen-activated protein kinase 14 | | 著者 | Sack, J.S. | | 登録日 | 2008-01-04 | | 公開日 | 2008-04-08 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | Synthesis and SAR of new pyrrolo[2,1-f][1,2,4]triazines as potent p38 alpha MAP kinase inhibitors.
Bioorg.Med.Chem.Lett., 18, 2008
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3BX5
 | | P38 alpha map kinase complexed with BMS-640994 | | 分子名称: | Mitogen-activated protein kinase 14, N-[2-methyl-5-(methylcarbamoyl)phenyl]-2-{[(1R)-1-methylpropyl]amino}-1,3-thiazole-5-carboxamide | | 著者 | Sack, J.S. | | 登録日 | 2008-01-11 | | 公開日 | 2008-04-15 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | The discovery of (R)-2-(sec-butylamino)-N-(2-methyl-5-(methylcarbamoyl)phenyl) thiazole-5-carboxamide (BMS-640994)-A potent and efficacious p38alpha MAP kinase inhibitor
Bioorg.Med.Chem.Lett., 18, 2008
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3BV3
 | | Morpholino pyrrolotriazine P38 Alpha Map Kinase inhibitor compound 2 | | 分子名称: | 5-methyl-4-[(2-methyl-5-{[(3-morpholin-4-ylphenyl)carbonyl]amino}phenyl)amino]-N-[(1S)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide, Mitogen-activated protein kinase 14 | | 著者 | Sack, J.S. | | 登録日 | 2008-01-04 | | 公開日 | 2008-04-15 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (2.59 Å) | | 主引用文献 | Synthesis and SAR of new pyrrolo[2,1-f][1,2,4]triazines as potent p38 alpha MAP kinase inhibitors.
Bioorg.Med.Chem.Lett., 18, 2008
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3L8X
 | | P38 alpha kinase complexed with a pyrazolo-pyrimidine based inhibitor | | 分子名称: | Mitogen-activated protein kinase 14, N,4-dimethyl-3-[(1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide | | 著者 | Sack, J.S. | | 登録日 | 2010-01-04 | | 公開日 | 2010-03-02 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | Pyrazolo-Pyrimidines: A Novel Heterocyclic Scaffold for Potent and Selective P38 Alpha Inhibitors.
Bioorg.Med.Chem.Lett., 18, 2008
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2RG6
 | | Phenylalanine pyrrolotriazine p38 alpha map kinase inhibitor compound 11J | | 分子名称: | 4-{[5-(methoxycarbamoyl)-2-methylphenyl]amino}-5-methyl-N-[(1S)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide, Mitogen-activated protein kinase 14 | | 著者 | Sack, J.S. | | 登録日 | 2007-10-02 | | 公開日 | 2008-01-15 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (1.72 Å) | | 主引用文献 | Design, Synthesis, and Anti-inflammatory Properties of Orally Active 4-(Phenylamino)-pyrrolo[2,1-f][1,2,4]triazine p38alpha Mitogen-Activated Protein Kinase Inhibitors
J.Med.Chem., 51, 2008
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2RG5
 | | Phenylalanine pyrrolotriazine p38 alpha map kinase inhibitor compound 11B | | 分子名称: | Mitogen-activated protein kinase 14, N-ethyl-4-{[5-(methoxycarbamoyl)-2-methylphenyl]amino}-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide | | 著者 | Sack, J.S. | | 登録日 | 2007-10-02 | | 公開日 | 2008-01-15 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | Design, Synthesis, and Anti-inflammatory Properties of Orally Active 4-(Phenylamino)-pyrrolo[2,1-f][1,2,4]triazine p38alpha Mitogen-Activated Protein Kinase Inhibitors
J.Med.Chem., 51, 2008
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3MVM
 | | P38 Alpha Map Kinase complexed with pyrrolotriazine inhibitor 7V | | 分子名称: | 4-{[5-(isoxazol-3-ylcarbamoyl)-2-methylphenyl]amino}-5-methyl-N-propylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide, Mitogen-activated protein kinase 14 | | 著者 | Sack, J.S. | | 登録日 | 2010-05-04 | | 公開日 | 2010-10-13 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Discovery of 4-(5-(Cyclopropylcarbamoyl)-2-Methylphenylamino)-5-Methyl-Npropylpyrrolo[1,2-F][1,2,4] Triazine-6-Carboxamide (Bms-582949), a Clinical P38? Map Kinase Inhibitor for the Treatment of Inflammatory Diseases
J.Med.Chem., 53, 2010
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3MVL
 | | P38 Alpha Map Kinase complexed with pyrrolotriazine inhibitor 7K | | 分子名称: | 4-{[5-(cyclopropylcarbamoyl)-2-methylphenyl]amino}-5-methyl-N-propylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide, Mitogen-activated protein kinase 14 | | 著者 | Sack, J.S. | | 登録日 | 2010-05-04 | | 公開日 | 2010-10-13 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | | 主引用文献 | Discovery of 4-(5-(Cyclopropylcarbamoyl)-2-Methylphenylamino)-5-Methyl-Npropylpyrrolo[1,2-F][1,2,4] Triazine-6-Carboxamide (Bms-582949), a Clinical P38 Map Kinase Inhibitor for the Treatment of Inflammatory Diseases
J.Med.Chem., 53, 2010
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6NX1
 | | STRUCTURE OF HUMAN PREGNANE X RECEPTOR LIGAND BINDING DOMAIN BOUND TETHERED WITH SRC CO-ACTIVATOR PEPTIDE AND COMPOUND-3 AKA 1,1,1,3,3,3-HEXAFLUORO-2-{4-[1-(4- LUOROBENZENESULFONYL)CYCLOPENTYL]PHENYL}PROPAN-2-OL | | 分子名称: | 1,1,1,3,3,3-hexafluoro-2-(4-{1-[(4-fluorophenyl)sulfonyl]cyclopentyl}phenyl)propan-2-ol, Nuclear receptor subfamily 1 group I member 2,Nuclear receptor coactivator 1 fusion | | 著者 | Khan, J.A. | | 登録日 | 2019-02-07 | | 公開日 | 2020-02-12 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (2.27 Å) | | 主引用文献 | Structure-based Discovery of Phenyl (3-Phenylpyrrolidin-3-yl)sulfones as Selective, Orally Active ROR gamma t Inverse Agonists.
Acs Med.Chem.Lett., 10, 2019
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3OCG
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3S4Q
 | | P38 alpha kinase complexed with a pyrazolo-triazine based inhibitor | | 分子名称: | 3-[(6-benzoyl-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]-N-cyclopropyl-4-methylbenzamide, Mitogen-activated protein kinase 14 | | 著者 | Sack, J.S. | | 登録日 | 2011-05-20 | | 公開日 | 2012-02-01 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (2.27 Å) | | 主引用文献 | Discovery of pyrrolo[2,1-f][1,2,4]triazine C6-ketones as potent, orally active p38α MAP kinase inhibitors.
Bioorg.Med.Chem.Lett., 21, 2011
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7JH2
 | | CRYSTAL STRUCTURE OF RAR-RELATED ORPHAN RECEPTOR C IN COMPLEX WITH A POTENT, SELECTIVE AND ORALLY BIOAVAILABLE ROR-GAMMA-T INVERSE AGONIST | | 分子名称: | 2-({[2-(4-{(3R)-1-(4-acetylpiperazine-1-carbonyl)-3-[(4-fluorophenyl)sulfonyl]pyrrolidin-3-yl}phenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxy}methyl)-3-fluorobenzonitrile, Nuclear receptor ROR-gamma, SULFATE ION | | 著者 | Sack, J.S. | | 登録日 | 2020-07-20 | | 公開日 | 2020-08-12 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.367 Å) | | 主引用文献 | Discovery of 2,6-difluorobenzyl ether series of phenyl ((R)-3-phenylpyrrolidin-3-yl)sulfones as surprisingly potent, selective and orally bioavailable ROR gamma t inverse agonists.
Bioorg.Med.Chem.Lett., 30, 2020
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