2OJ9
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![BU of 2oj9 by Molmil](/molmil-images/mine/2oj9) | Structure of IGF-1R kinase domain complexed with a benzimidazole inhibitor | Descriptor: | 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) | Authors: | Sack, J.S, Jacobson, B.L. | Deposit date: | 2007-01-12 | Release date: | 2007-05-01 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | 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
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5ES1
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![BU of 5es1 by Molmil](/molmil-images/mine/5es1) | |
2QD9
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![BU of 2qd9 by Molmil](/molmil-images/mine/2qd9) | P38 Alpha Map Kinase inhibitor based on heterobicyclic scaffolds | Descriptor: | 1-[5-[[3-[2,4-bis(fluoranyl)phenyl]-6,8-dihydro-5~{H}-imidazo[1,5-a]pyrazin-7-yl]carbonyl]-6-methoxy-1~{H}-pyrrolo[2,3-b]pyridin-3-yl]-2-[(3~{R})-3-oxidanylpyrrolidin-1-yl]ethane-1,2-dione, Mitogen-activated protein kinase 14 | Authors: | Sack, J.S. | Deposit date: | 2007-06-20 | Release date: | 2007-08-21 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Synthesis and SAR of p38alpha MAP kinase inhibitors based on heterobicyclic scaffolds. Bioorg.Med.Chem.Lett., 17, 2007
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3L8X
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![BU of 3l8x by Molmil](/molmil-images/mine/3l8x) | P38 alpha kinase complexed with a pyrazolo-pyrimidine based inhibitor | Descriptor: | Mitogen-activated protein kinase 14, N,4-dimethyl-3-[(1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide | Authors: | Sack, J.S. | Deposit date: | 2010-01-04 | Release date: | 2010-03-02 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Pyrazolo-Pyrimidines: A Novel Heterocyclic Scaffold for Potent and Selective P38 Alpha Inhibitors. Bioorg.Med.Chem.Lett., 18, 2008
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3NW5
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![BU of 3nw5 by Molmil](/molmil-images/mine/3nw5) | Crystal structure of insulin-like growth factor 1 receptor (IGF-1R-WT) complex with a carbon-linked proline isostere inhibitor (11B) | Descriptor: | Insulin-like growth factor 1 receptor, N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-{(2R)-1-[(6-fluoropyridin-3-yl)carbonyl]pyrrolidin-2-yl}pyrrolo[2,1-f][1,2,4]triazin-4-amine | Authors: | Sack, J.S. | Deposit date: | 2010-07-09 | Release date: | 2010-07-28 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.14 Å) | Cite: | Proline isosteres in a series of 2,4-disubstituted pyrrolo[1,2-f][1,2,4]triazine inhibitors of IGF-1R kinase and IR kinase. Bioorg.Med.Chem.Lett., 20, 2010
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3NW6
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![BU of 3nw6 by Molmil](/molmil-images/mine/3nw6) | Crystal structure of insulin-like growth factor 1 receptor (IGF-1R-WT) complex with a carbon-linked proline isostere inhibitor (11A) | Descriptor: | Insulin-like growth factor 1 receptor, N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-{(2S)-1-[(6-fluoropyridin-3-yl)carbonyl]pyrrolidin-2-yl}pyrrolo[2,1-f][1,2,4]triazin-4-amine | Authors: | Sack, J.S. | Deposit date: | 2010-07-09 | Release date: | 2010-07-28 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Proline isosteres in a series of 2,4-disubstituted pyrrolo[1,2-f][1,2,4]triazine inhibitors of IGF-1R kinase and IR kinase. Bioorg.Med.Chem.Lett., 20, 2010
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3MVM
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![BU of 3mvm by Molmil](/molmil-images/mine/3mvm) | P38 Alpha Map Kinase complexed with pyrrolotriazine inhibitor 7V | Descriptor: | 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 | Authors: | Sack, J.S. | Deposit date: | 2010-05-04 | Release date: | 2010-10-13 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | 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
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![BU of 3mvl by Molmil](/molmil-images/mine/3mvl) | P38 Alpha Map Kinase complexed with pyrrolotriazine inhibitor 7K | Descriptor: | 4-{[5-(cyclopropylcarbamoyl)-2-methylphenyl]amino}-5-methyl-N-propylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide, Mitogen-activated protein kinase 14 | Authors: | Sack, J.S. | Deposit date: | 2010-05-04 | Release date: | 2010-10-13 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | 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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3OCG
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![BU of 3ocg by Molmil](/molmil-images/mine/3ocg) | P38 Alpha kinase complexed with a 5-amino-pyrazole based inhibitor | Descriptor: | 5-amino-N-[5-(isoxazol-3-ylcarbamoyl)-2-methylphenyl]-1-phenyl-1H-pyrazole-4-carboxamide, Mitogen-activated protein kinase 14 | Authors: | Sack, J.S. | Deposit date: | 2010-08-10 | Release date: | 2010-11-17 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.21 Å) | Cite: | 5-Amino-pyrazoles as potent and selective p38α inhibitors Bioorg.Med.Chem.Lett., 20, 2010
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3NWW
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![BU of 3nww by Molmil](/molmil-images/mine/3nww) | P38 Alpha kinase complexed with a 2-aminothiazol-5-yl-pyrimidine based inhibitor | Descriptor: | 1-[2-(2-{[2-(dimethylamino)ethyl]amino}-6-{2-[(1-methylethyl)amino]-1,3-thiazol-5-yl}pyrimidin-4-yl)benzyl]-3-ethylurea, Mitogen-activated protein kinase 14 | Authors: | Sack, J.S. | Deposit date: | 2010-07-12 | Release date: | 2010-09-08 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.09 Å) | Cite: | Utilization of a nitrogen-sulfur nonbonding interaction in the design of new 2-aminothiazol-5-yl-pyrimidines as p38alpha MAP kinase inhibitors. Bioorg.Med.Chem.Lett., 20, 2010
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3NW7
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![BU of 3nw7 by Molmil](/molmil-images/mine/3nw7) | Crystal structure of insulin-like growth factor 1 receptor (IGF-1R-WT) complex with a carbon-linked proline isostere inhibitor (34) | Descriptor: | Insulin-like growth factor 1 receptor, N-({4-[(3-cyclopropyl-1H-pyrazol-5-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl}methyl)-6-fluoropyridine-3-carboxamide | Authors: | Sack, J.S. | Deposit date: | 2010-07-09 | Release date: | 2010-07-28 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.11 Å) | Cite: | Proline isosteres in a series of 2,4-disubstituted pyrrolo[1,2-f][1,2,4]triazine inhibitors of IGF-1R kinase and IR kinase. Bioorg.Med.Chem.Lett., 20, 2010
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7JTM
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![BU of 7jtm by Molmil](/molmil-images/mine/7jtm) | 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 | Descriptor: | 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 | Authors: | Sack, J.S. | Deposit date: | 2020-08-18 | Release date: | 2020-09-16 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.43 Å) | Cite: | 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
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1SBP
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![BU of 1sbp by Molmil](/molmil-images/mine/1sbp) | |
3TU7
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![BU of 3tu7 by Molmil](/molmil-images/mine/3tu7) | |
4CLN
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![BU of 4cln by Molmil](/molmil-images/mine/4cln) | STRUCTURE OF A RECOMBINANT CALMODULIN FROM DROSOPHILA MELANOGASTER REFINED AT 2.2-ANGSTROMS RESOLUTION | Descriptor: | CALCIUM ION, CALMODULIN | Authors: | Taylor, D.A, Sack, J.S, Maune, J.F, Beckingham, K, Quiocho, F.A. | Deposit date: | 1991-06-24 | Release date: | 1992-07-15 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structure of a recombinant calmodulin from Drosophila melanogaster refined at 2.2-A resolution. J.Biol.Chem., 266, 1991
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1R6G
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![BU of 1r6g by Molmil](/molmil-images/mine/1r6g) | Crystal structure of the thyroid hormone receptor beta ligand binding domain in complex with a beta selective compound | Descriptor: | 2-[3,5-DIBROMO-4-(4-HYDROXY-3-{HYDROXY[(2-PHENYLETHYL)AMINO]METHYL}PHENOXY)PHENYL]ETHANE-1,1-DIOL, Thyroid hormone receptor beta-1 | Authors: | Hangeland, J.J, Dejneka, T, Friends, T.J, Devasthale, P, Mellstrom, K, Sandberg, J, Grynfarb, M, Doweyko, A.M, Sack, J.S, Einspahr, H, Farnegardh, M, Husman, B, Ljunggren, J, Koehler, K, Sheppard, C, Malm, J, Ryono, D.E. | Deposit date: | 2003-10-15 | Release date: | 2005-02-15 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Thyroid receptor ligands. Part 2: Thyromimetics with improved selectivity for the thyroid hormone receptor beta. Bioorg.Med.Chem.Lett., 14, 2004
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2NW4
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![BU of 2nw4 by Molmil](/molmil-images/mine/2nw4) | Crystal Structure of the Rat Androgen Receptor Ligand Binding Domain Complex with BMS-564929 | Descriptor: | 2-CHLORO-4-[(7R,7AS)-7-HYDROXY-1,3-DIOXOTETRAHYDRO-1H-PYRROLO[1,2-C]IMIDAZOL-2(3H)-YL]-3-METHYLBENZONITRILE, Androgen receptor | Authors: | Ostrowski, J, Kuhns, J.E, Lupisella, J.A, Manfredi, M.C, Beehler, B.C, Krystek, S.R, Bi, Y, Sun, C, Seethala, R, Golla, R, Sleph, P.G, Fura, A, An, Y, Kish, K.F, Sack, J.S, Mookhtiar, K.A, Grover, G.J, Hamann, L.G. | Deposit date: | 2006-11-14 | Release date: | 2006-12-12 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Pharmacological and x-ray structural characterization of a novel selective androgen receptor modulator: potent hyperanabolic stimulation of skeletal muscle with hypostimulation of prostate in rats. Endocrinology, 148, 2007
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6BNS
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![BU of 6bns by Molmil](/molmil-images/mine/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 | Descriptor: | 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 | Authors: | 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. | Deposit date: | 2017-11-17 | Release date: | 2017-12-20 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.56 Å) | Cite: | 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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6BQK
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![BU of 6bqk by Molmil](/molmil-images/mine/6bqk) | |
6BQJ
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![BU of 6bqj by Molmil](/molmil-images/mine/6bqj) | |