1I37
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1I38
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2Y1X
| CRYSTAL STRUCTURE OF COACTIVATOR ASSOCIATED ARGININE METHYLTRANSFERASE 1 (CARM1) IN COMPLEX WITH SINEFUNGIN AND INDOLE INHIBITOR | Descriptor: | CHLORIDE ION, HISTONE-ARGININE METHYLTRANSFERASE CARM1, N-(3-{5-[5-(1H-INDOL-4-YL)-1,3,4-OXADIAZOL-2-YL]-3-(TRIFLUOROMETHYL)-1H-PYRAZOL-1-YL}BENZYL)-L-ALANINAMIDE, ... | Authors: | Sack, J.S, Thieffine, S, Bandiera, T, Fasolini, M, Duke, G.J, Jayaraman, L, Kish, K.F, Klei, H.E, Purandare, A.V, Rosettani, P, Troiani, S, Xie, D, Bertrand, J.A. | Deposit date: | 2010-12-10 | Release date: | 2011-03-23 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structural Basis for Carm1 Inhibition by Indole and Pyrazole Inhibitors Biochem.J., 436, 2011
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2Y1W
| CRYSTAL STRUCTURE OF COACTIVATOR ASSOCIATED ARGININE METHYLTRANSFERASE 1 (CARM1) IN COMPLEX WITH SINEFUNGIN AND INDOLE INHIBITOR | Descriptor: | 2-{4-[3-FLUORO-2-(2-METHOXYPHENYL)-1H-INDOL-5-YL] PIPERIDIN-1-YL}-N-METHYLETHANAMINE, HISTONE-ARGININE METHYLTRANSFERASE CARM1, SINEFUNGIN | Authors: | Sack, J.S, Thieffine, S, Bandiera, T, Fasolini, M, Duke, G.J, Jayaraman, L, Kish, K.F, Klei, H.E, Purandare, A.V, Rosettani, P, Troiani, S, Xie, D, Bertrand, J.A. | Deposit date: | 2010-12-10 | Release date: | 2011-03-23 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structural Basis for Carm1 Inhibition by Indole and Pyrazole Inhibitors Biochem.J., 436, 2011
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2LIV
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2LBP
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5ES1
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4RIO
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4ZIM
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7SC2
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7SC3
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7SSM
| Crystal structure of human STING R232 in complex with compound 11 | Descriptor: | 2-({[(8R)-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino}methyl)-1-benzofuran-7-carboxylic acid, Stimulator of interferon genes protein | Authors: | Sack, J.S, Critton, D.A. | Deposit date: | 2021-11-11 | Release date: | 2022-02-09 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | Discovery of Non-Nucleotide Small-Molecule STING Agonists via Chemotype Hybridization. J.Med.Chem., 65, 2022
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4KIN
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4KIQ
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4KIP
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6NY4
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4LYN
| Crystal structure of cyclin-dependent kinase 2 (cdk2-wt) complex with (2s)-n-(5-(((5-tert-butyl-1,3-oxazol-2-yl)methyl)sulfanyl)-1,3-thiazol-2-yl)-2-phenylpropanamide | Descriptor: | (2S)-N-(5-{[(5-tert-butyl-1,3-oxazol-2-yl)methyl]sulfanyl}-1,3-thiazol-2-yl)-2-phenylpropanamide, Cyclin-dependent kinase 2 | Authors: | Sack, J.S. | Deposit date: | 2013-07-31 | Release date: | 2013-10-02 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Discovery of Aminothiazole Inhibitors of Cyclin-Dependent Kinase 2: Synthesis, X-Ray Crystallographic Analysis, and Biological Activities J.Med.Chem., 45, 2002
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6O98
| Crystal structure of RAR-related orphan receptor C in complex with a phenyl (3-phenylpyrrolidin-3-yl)sulfone inhibitor | Descriptor: | 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 | Authors: | Sack, J.S. | Deposit date: | 2019-03-13 | Release date: | 2019-03-20 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.29 Å) | Cite: | 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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6W9I
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6W9H
| SUBSTITUTED BENZYLOXYTRICYCLIC COMPOUNDS AS RETINOIC ACID-RELATED ORPHAN RECEPTOR GAMMA T AGONISTS | Descriptor: | 4-{(3R)-3-[4-(benzyloxy)phenyl]-3-[(4-fluorophenyl)sulfonyl]pyrrolidine-1-carbonyl}-1lambda~6~-thiane-1,1-dione, Nuclear receptor ROR-gamma, Steroid receptor coactivator 1 fusion | Authors: | Sack, J.S. | Deposit date: | 2020-03-23 | Release date: | 2020-04-29 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.995 Å) | Cite: | Substituted benzyloxytricyclic compounds as retinoic acid-related orphan receptor gamma t (ROR gamma t) agonists. Bioorg.Med.Chem.Lett., 30, 2020
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6XFV
| CRYSTAL STRUCTURE OF RAR-RELATED ORPHAN RECEPTOR C IN COMPLEX WITH A NOVEL INVERSE AGONIST | Descriptor: | 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 | Authors: | Sack, J.S. | Deposit date: | 2020-06-16 | Release date: | 2020-08-12 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | 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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6XAE
| SUBSTITUTED BENZYLOXYTRICYCLIC COMPOUNDS AS RETINOIC ACID-RELATED ORPHAN RECEPTOR GAMMA T AGONISTS | Descriptor: | Nuclear receptor ROR-gamma, trans-4-{(3aR,9bR)-7-[(2-chloro-6-fluorophenyl)methoxy]-9b-[(4-fluorophenyl)sulfonyl]-1,2,3a,4,5,9b-hexahydro-3H-benzo[e]indole-3-carbonyl}cyclohexane-1-carboxylic acid | Authors: | Sack, J.S. | Deposit date: | 2020-06-04 | Release date: | 2020-06-17 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.257 Å) | Cite: | Substituted benzyloxytricyclic compounds as retinoic acid-related orphan receptor gamma t (ROR gamma t) agonists. Bioorg.Med.Chem.Lett., 30, 2020
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3S4Q
| P38 alpha kinase complexed with a pyrazolo-triazine based inhibitor | Descriptor: | 3-[(6-benzoyl-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]-N-cyclopropyl-4-methylbenzamide, Mitogen-activated protein kinase 14 | Authors: | Sack, J.S. | Deposit date: | 2011-05-20 | Release date: | 2012-02-01 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.27 Å) | Cite: | 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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5CF5
| CRYSTAL STRUCTURE OF JANUS KINASE 2 IN COMPLEX WITH N,N-DICYCLOPROPYL-7-[(DIMETHYL-1,3-THIAZOL-2-YL)AMINO]-10-ETHYL-3-METHYL-3,5,8,10-TETRAAZATRICYCLO[7.3.0.02,6] DODECA-1(9),2(6),4,7,11-PENTAENE-11-CARBOXAMIDE | Descriptor: | N,N-dicyclopropyl-4-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-6-ethyl-1-methyl-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine-7-carboxamide, Tyrosine-protein kinase JAK2 | Authors: | Sack, J.S. | Deposit date: | 2015-07-08 | Release date: | 2015-08-26 | Last modified: | 2015-09-02 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | Structure-Based Design of Selective Janus Kinase 2 Imidazo[4,5-d]pyrrolo[2,3-b]pyridine Inhibitors. Acs Med.Chem.Lett., 6, 2015
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5CF8
| 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 | Descriptor: | 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 | Authors: | Sack, J.S. | Deposit date: | 2015-07-08 | Release date: | 2015-08-26 | Last modified: | 2017-11-22 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Discovery of a Highly Selective JAK2 Inhibitor, BMS-911543, for the Treatment of Myeloproliferative Neoplasms. Acs Med.Chem.Lett., 6, 2015
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