6U25
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6u25 by Molmil](/molmil-images/mine/6u25) | CRYSTAL STRUCTURE OF RAR-RELATED ORPHAN RECEPTOR C (NHIS- RORGT(244-487)-L6-SRC1(678-692)) IN COMPLEX WITH A TRICYCLIC INVERSE AGONIST | Descriptor: | 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 | Authors: | Sack, J. | Deposit date: | 2019-08-19 | Release date: | 2019-11-06 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.61 Å) | Cite: | 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
|
|
3CTH
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3cth by Molmil](/molmil-images/mine/3cth) | |
5W84
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5w84 by Molmil](/molmil-images/mine/5w84) | |
3CTJ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3ctj by Molmil](/molmil-images/mine/3ctj) | |
2RG6
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2rg6 by Molmil](/molmil-images/mine/2rg6) | Phenylalanine pyrrolotriazine p38 alpha map kinase inhibitor compound 11J | Descriptor: | 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 | Authors: | Sack, J.S. | Deposit date: | 2007-10-02 | Release date: | 2008-01-15 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | 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
|
|
6NY4
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6ny4 by Molmil](/molmil-images/mine/6ny4) | |
6O98
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6o98 by Molmil](/molmil-images/mine/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
|
|
6XFV
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6xfv by Molmil](/molmil-images/mine/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
|
|
6XAE
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6xae by Molmil](/molmil-images/mine/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
|
|
4RIO
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4rio by Molmil](/molmil-images/mine/4rio) | |
4ZIM
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4zim by Molmil](/molmil-images/mine/4zim) | |
4LYN
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4lyn by Molmil](/molmil-images/mine/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
|
|
6P9F
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6p9f by Molmil](/molmil-images/mine/6p9f) | Crystal structure of RAR-related orphan receptor C (NHIS-RORGT(244-487)-L6-SRC1(678-692)) in complex with a phenyl (3-phenylpyrrolidin-3-yl)sulfone inhibitor | Descriptor: | Nuclear receptor ROR-gamma, Nuclear receptor coactivator 1 chimera, trans-4-{(3R)-3-[(4-fluorophenyl)sulfonyl]-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl}cyclohexane-1-carboxylic acid | Authors: | Sack, J. | Deposit date: | 2019-06-10 | Release date: | 2019-07-17 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Identification of potent, selective and orally bioavailable phenyl ((R)-3-phenylpyrrolidin-3-yl)sulfone analogues as ROR gamma t inverse agonists. Bioorg.Med.Chem.Lett., 29, 2019
|
|
5ES1
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5es1 by Molmil](/molmil-images/mine/5es1) | |
7SC2
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7sc2 by Molmil](/molmil-images/mine/7sc2) | |
7SC3
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7sc3 by Molmil](/molmil-images/mine/7sc3) | |
4KIN
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4kin by Molmil](/molmil-images/mine/4kin) | |
4KIQ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4kiq by Molmil](/molmil-images/mine/4kiq) | |
4KIP
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4kip by Molmil](/molmil-images/mine/4kip) | |
3F82
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3f82 by Molmil](/molmil-images/mine/3f82) | |
3G0W
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3g0w by Molmil](/molmil-images/mine/3g0w) | |
2RG5
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2rg5 by Molmil](/molmil-images/mine/2rg5) | Phenylalanine pyrrolotriazine p38 alpha map kinase inhibitor compound 11B | Descriptor: | Mitogen-activated protein kinase 14, N-ethyl-4-{[5-(methoxycarbamoyl)-2-methylphenyl]amino}-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide | Authors: | Sack, J.S. | Deposit date: | 2007-10-02 | Release date: | 2008-01-15 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | 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
|
|
6W9H
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6w9h by Molmil](/molmil-images/mine/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
|
|
6W9I
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6w9i by Molmil](/molmil-images/mine/6w9i) | |
7SSM
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7ssm by Molmil](/molmil-images/mine/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
|
|