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6U25
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BU of 6u25 by Molmil
CRYSTAL STRUCTURE OF RAR-RELATED ORPHAN RECEPTOR C (NHIS- RORGT(244-487)-L6-SRC1(678-692)) IN COMPLEX WITH A TRICYCLIC INVERSE AGONIST
分子名称: GLYCEROL, NUCLEAR RECEPTOR COACTIVATOR 1 CHIMERA, trans-4-[(3aR,9bR)-9b-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydro-3H-benzo[e]indole-3-carbonyl]cyclohexane-1-carboxylic acid
著者Sack, J.
登録日2019-08-19
公開日2019-11-06
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.61 Å)
主引用文献Rationally Designed, Conformationally Constrained Inverse Agonists of ROR gamma t-Identification of a Potent, Selective Series with Biologic-Like in Vivo Efficacy.
J.Med.Chem., 62, 2019
3F82
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BU of 3f82 by Molmil
Crystal structure of the tyrosine kinase domain of the hepatocyte growth factor receptor C-MET in complex with N-(4-(2-amino-3-chloropyridin-4-yloxy)-3-fluorophenyl)-4-ethoxy-1-(4-fluorophenyl)-2-oxo-1,2-dihydropyridine-3-carboxamide
分子名称: N-{4-[(2-amino-3-chloropyridin-4-yl)oxy]-3-fluorophenyl}-4-ethoxy-1-(4-fluorophenyl)-2-oxo-1,2-dihydropyridine-3-carboxamide, hepatocyte growth factor receptor
著者Sack, J.
登録日2008-11-11
公開日2009-03-31
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Discovery of N-(4-(2-Amino-3-chloropyridin-4-yloxy)-3-fluorophenyl)-4-ethoxy-1-(4-fluorophenyl)-2-oxo-1,2-dihydropyridine-3-carboxamide (BMS-777607), a Selective and Orally Efficacious Inhibitor of the Met Kinase Superfamily
J.Med.Chem., 52, 2009
2JVU
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BU of 2jvu by Molmil
Solution Structure of Dispersin from Enteroaggregative Escherichia coli
分子名称: DISPERSIN
著者Velarde, J.J, Varney, K.M, Farfan, K, Dudley, D, Inman, J.G, Fletcher, J, Weber, D.J, Nataro, J.P.
登録日2007-09-25
公開日2008-02-12
最終更新日2011-07-13
実験手法SOLUTION NMR
主引用文献Solution structure of the novel dispersin protein of enteroaggregative Escherichia coli.
Mol.Microbiol., 66, 2007
2OJ9
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BU of 2oj9 by Molmil
Structure of IGF-1R kinase domain complexed with a benzimidazole inhibitor
分子名称: 3-[5-(1H-IMIDAZOL-1-YL)-7-METHYL-1H-BENZIMIDAZOL-2-YL]-4-[(PYRIDIN-2-YLMETHYL)AMINO]PYRIDIN-2(1H)-ONE, Insulin-like growth factor 1 receptor precursor (EC 2.7.10.1) (Insulin-like growth factor I receptor) (IGF-I receptor) (CD221 antigen)
著者Sack, J.S, Jacobson, B.L.
登録日2007-01-12
公開日2007-05-01
最終更新日2023-12-27
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Discovery and initial SAR of 3-(1H-benzo[d]imidazol-2-yl)pyridin-2(1H)-ones as inhibitors of insulin-like growth factor 1-receptor (IGF-1R).
Bioorg.Med.Chem.Lett., 17, 2007
7LUK
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BU of 7luk by Molmil
CRYSTAL STRUCTURE OF RAR-RELATED ORPHAN RECEPTOR C (NHIS-RORGT(244-487)-L6-SRC1(678-692) IN COMPLEX WITH AN AZATRICYCLIC RORGT INVERSE AGONIST
分子名称: (2S)-N-[(6aS,7R,9aS)-9a-[(4-fluorophenyl)sulfonyl]-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6,6a,7,8,9,9a-hexahydro-5H-cyclopenta[f]quinolin-7-yl]-2-hydroxy-2-methyl-3-(methylsulfonyl)propanamide, Nuclear receptor ROR-gamma
著者Sack, J.S.
登録日2021-02-22
公開日2021-05-12
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.087 Å)
主引用文献Azatricyclic Inverse Agonists of ROR gamma t That Demonstrate Efficacy in Models of Rheumatoid Arthritis and Psoriasis.
Acs Med.Chem.Lett., 12, 2021
5UBR
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BU of 5ubr by Molmil
CRYSTAL STRUCTURE OF PI3K ALPHA IN COMPLEX WITH A 7-(3-(PIPERAZIN-1-YL)PHENYL)PYRROLO[2,1-F][1,2,4] TRIAZIN-4-AMINE DERIVIATINE
分子名称: 1-[4-(3-{4-amino-5-[1-(oxan-4-yl)-1H-pyrazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl}phenyl)piperazin-1-yl]ethan-1-one, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
著者Sack, J.S.
登録日2016-12-21
公開日2017-02-08
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Discovery of 7-(3-(piperazin-1-yl)phenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine derivatives as highly potent and selective PI3K delta inhibitors.
Bioorg. Med. Chem. Lett., 27, 2017
5UBT
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BU of 5ubt by Molmil
CRYSTAL STRUCTURE OF PI3K DELTA IN COMPLEX WITH A 7-(3-(PIPERAZIN-1-YL)PHENYL)PYRROLO[2,1-F][1,2,4] TRIAZIN-4-AMINE DERIVIATINE
分子名称: 1-[4-(3-{4-amino-5-[1-(oxan-4-yl)-1H-pyrazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl}phenyl)piperazin-1-yl]ethan-1-one, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
著者Sack, J.S.
登録日2016-12-21
公開日2017-02-08
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (2.83 Å)
主引用文献Discovery of 7-(3-(piperazin-1-yl)phenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine derivatives as highly potent and selective PI3K delta inhibitors.
Bioorg. Med. Chem. Lett., 27, 2017
6VQF
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BU of 6vqf by Molmil
CRYSTAL STRUCTURE OF RAR-RELATED ORPHAN RECEPTOR C (NHIS-RORGT(244- 487)-L6-SRC1(678-692)) IN COMPLEX WITH AN INVERSE AGONIST
分子名称: (1R,3S,4R)-4-[(3aR,9bR)-9b-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydro-3H-benzo[e]indole-3-carbonyl]-3-methylcyclohexane-1-carboxylic acid, GLYCEROL, Nuclear receptor ROR-gamma
著者Sack, J.S.
登録日2020-02-05
公開日2020-04-08
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Discovery of BMS-986251: A Clinically Viable, Potent, and Selective ROR gamma t Inverse Agonist.
Acs Med.Chem.Lett., 11, 2020
7JYM
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BU of 7jym by Molmil
CRYSTAL STRUCTURE OF RAR-RELATED ORPHAN RECEPTOR C (NHIS-RORGT(244-487)-L6-SRC1(678-692)) IN COMPLEX WITH A TRICYCLIC SULFONE INVERSE AGONIST
分子名称: (3R,5S)-3-fluoro-5-[(3aR,9bR)-9b-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydro-3H-benzo[e]indole-3-carbonyl]-1-(2-hydroxy-2-methylpropyl)pyrrolidin-2-one, Nuclear receptor ROR-gamma, Nuclear receptor coactivator 1
著者Sack, J.
登録日2020-08-31
公開日2020-11-25
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (3.051 Å)
主引用文献Novel Tricyclic Pyroglutamide Derivatives as Potent ROR gamma t Inverse Agonists Identified using a Virtual Screening Approach.
Acs Med.Chem.Lett., 11, 2020
7KQJ
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BU of 7kqj by Molmil
CRYSTAL STRUCTURE OF RAR-RELATED ORPHAN RECEPTOR C (NHIS-RORGT(244-487)-L6-SRC1(678-692) IN COMPLEX WITH A NOVEL TRICYCLIC-CARBOCYLIC RORGT INVERSE AGONIST
分子名称: N-[(3R,3aS,9bS)-9b-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-hydroxy-2-methylpropanamide, Nuclear receptor ROR-gamma
著者Sack, J.S.
登録日2020-11-16
公開日2021-02-24
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.645 Å)
主引用文献Tricyclic-Carbocyclic ROR gamma t Inverse Agonists-Discovery of BMS-986313.
J.Med.Chem., 64, 2021
7JTM
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BU of 7jtm by Molmil
CRYSTAL STRUCTURE OF RAR-RELATED ORPHAN RECEPTOR C (NHIS-RORGT(244-487)-L6-SRC1(6T78-692) IN COMPLEX WITH A TRICYCLIC SULFONE RORGT INVERSE AGONIST
分子名称: Nuclear receptor ROR-gamma, trans-4-[(3aR,9bR)-8-cyano-9b-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydro-3H-benzo[e]indole-3-carbonyl]cyclohexane-1-carboxylic acid
著者Sack, J.S.
登録日2020-08-18
公開日2020-09-16
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.43 Å)
主引用文献Tricyclic sulfones as potent, selective and efficacious ROR gamma t inverse agonists - Exploring C6 and C8 SAR using late-stage functionalization.
Bioorg.Med.Chem.Lett., 30, 2020
5CF8
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BU of 5cf8 by Molmil
CRYSTAL STRUCTURE OF JANUS KINASE 2 IN COMPLEX WITH N,N-DICYCLOPROPYL-10-ETHYL-7-[(3-METHOXYPROPYL)AMINO] -3-METHYL-3,5,8,10-TETRAAZATRICYCLO[7.3.0.0,6] DODECA-1(9),2(6),4,7,11-PENTAENE-11-CARBOXAMIDE
分子名称: N,N-dicyclopropyl-4-[(1,5-dimethyl-1H-pyrazol-3-yl)amino]-6-ethyl-1-methyl-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine-7-carboxamide, Tyrosine-protein kinase JAK2
著者Sack, J.S.
登録日2015-07-08
公開日2015-08-26
最終更新日2024-10-30
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Discovery of a Highly Selective JAK2 Inhibitor, BMS-911543, for the Treatment of Myeloproliferative Neoplasms.
Acs Med.Chem.Lett., 6, 2015
5GNE
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BU of 5gne by Molmil
Crystal structure of LapB from Legionella pneumophila
分子名称: Leucine aminopeptidase, SULFATE ION, ZINC ION
著者Zhang, N, Ge, H.
登録日2016-07-20
公開日2017-08-30
最終更新日2024-10-09
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Crystal Structure and Biochemical Characterization of an Aminopeptidase LapB from Legionella pneumophila.
J. Agric. Food Chem., 65, 2017
5H7N
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BU of 5h7n by Molmil
Crystal structure of human NLRP12-PYD with a MBP tag
分子名称: 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, NLRP12-PYD with MBP tag, ...
著者Jin, T.C, Xiao, T.S.
登録日2016-11-19
公開日2017-02-15
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (1.849 Å)
主引用文献Design of an expression system to enhance MBP-mediated crystallization
Sci Rep, 7, 2017
5H7Q
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BU of 5h7q by Molmil
Crystal structure of human MNDA PYD domain with MBP tag
分子名称: ACETATE ION, MNDA PYD domain with MBP tag, alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose
著者Jin, T.C, Xiao, T.S.
登録日2016-11-20
公開日2017-02-15
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (1.451 Å)
主引用文献Design of an expression system to enhance MBP-mediated crystallization
Sci Rep, 7, 2017
5WPZ
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Crystal structure of MNDA PYD with MBP tag
分子名称: MBP-hMNDA-PYD, alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose
著者Jin, T.C, Xiao, T.S.
登録日2016-11-22
公開日2017-02-15
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Design of an expression system to enhance MBP-mediated crystallization
Sci Rep, 7, 2017
5WQ6
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BU of 5wq6 by Molmil
Crystal Structure of hMNDA-PYD with MBP tag
分子名称: 1,2-ETHANEDIOL, ACETATE ION, MBP tagged hMNDA-PYD, ...
著者Jin, T.C, Xiao, T.S.
登録日2016-11-23
公開日2017-02-15
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (1.648 Å)
主引用文献Design of an expression system to enhance MBP-mediated crystallization
Sci Rep, 7, 2017
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