6VN4
 
 | | USP7 IN COMPLEX WITH LIGAND COMPOUND 1 | | Descriptor: | 3-({4-hydroxy-1-[(2R)-2-methyl-3-phenylpropanoyl]piperidin-4-yl}methyl)quinazolin-4(3H)-one, Ubiquitin carboxyl-terminal hydrolase 7 | | Authors: | Leger, P.R, Wustrow, D.J, Hu, D.X, Krapp, S, Maskos, K, Blaesse, M. | | Deposit date: | 2020-01-29 | | Release date: | 2020-04-29 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.69 Å) | | Cite: | Discovery of Potent, Selective, and Orally Bioavailable Inhibitors of USP7 with In Vivo Antitumor Activity.
J.Med.Chem., 63, 2020
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7PUE
 | | Human serum and glucocorticoid-regulated kinase 1 in complex with pyrazolopyridine inhibitor 3a | | Descriptor: | 6-[4-[[2,3-bis(chloranyl)phenyl]sulfonylamino]phenyl]-~{N}-[(3~{R})-pyrrolidin-3-yl]-2~{H}-pyrazolo[3,4-b]pyridine-4-carboxamide, GLYCEROL, Serine/threonine-protein kinase Sgk1 | | Authors: | Dreyer, M.K, Halland, N, Nazare, M. | | Deposit date: | 2021-09-29 | | Release date: | 2021-12-01 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.506 Å) | | Cite: | Rational Design of Highly Potent, Selective, and Bioavailable SGK1 Protein Kinase Inhibitors for the Treatment of Osteoarthritis.
J.Med.Chem., 65, 2022
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6ZS4
 | | Crystal structure of the fifth bromodomain of human protein polybromo-1 in complex with tert-butyl 4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazine-1-carboxylate | | Descriptor: | 1,2-ETHANEDIOL, Protein polybromo-1, tert-butyl 4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazine-1-carboxylate | | Authors: | Preuss, F, Joerger, A.C, Kraemer, A, Wanior, M, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-07-15 | | Release date: | 2020-10-07 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Pan-SMARCA/PB1 Bromodomain Inhibitors and Their Role in Regulating Adipogenesis.
J.Med.Chem., 63, 2020
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6W45
 | | Crystal structure of HAO1 in complex with biaryl acid inhibitor - compound 3 | | Descriptor: | 2-chloranyl-4-[2-[[(6-chloranyl-1~{H}-indol-2-yl)carbonyl-methyl-amino]methyl]-5-fluoranyl-phenyl]benzoic acid, FLAVIN MONONUCLEOTIDE, Hydroxyacid oxidase 1 | | Authors: | Ferguson, A.D. | | Deposit date: | 2020-03-10 | | Release date: | 2021-05-12 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Discovery of Novel, Potent Inhibitors of Hydroxy Acid Oxidase 1 (HAO1) Using DNA-Encoded Chemical Library Screening.
J.Med.Chem., 64, 2021
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6W44
 | | Crystal structure of HAO1 in complex with indazole acid inhibitor - compound 4 | | Descriptor: | 5-[methyl-[(2-propoxypyridin-3-yl)methyl]amino]-2~{H}-indazole-3-carboxylic acid, FLAVIN MONONUCLEOTIDE, Hydroxyacid oxidase 1 | | Authors: | Ferguson, A.D. | | Deposit date: | 2020-03-10 | | Release date: | 2021-05-12 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.64 Å) | | Cite: | Discovery of Novel, Potent Inhibitors of Hydroxy Acid Oxidase 1 (HAO1) Using DNA-Encoded Chemical Library Screening.
J.Med.Chem., 64, 2021
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6W4C
 | | Crystal structure of HAO1 in complex with indazole acid inhibitor - compound 5 | | Descriptor: | 5-[[3-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]-2-oxidanyl-phenyl]methylamino]-2~{H}-indazole-3-carboxylic acid, FLAVIN MONONUCLEOTIDE, Hydroxyacid oxidase 1 | | Authors: | Ferguson, A.D. | | Deposit date: | 2020-03-10 | | Release date: | 2021-05-12 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Discovery of Novel, Potent Inhibitors of Hydroxy Acid Oxidase 1 (HAO1) Using DNA-Encoded Chemical Library Screening.
J.Med.Chem., 64, 2021
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6XDT
 | | Carbonmonoxy hemoglobin in complex with the antisickling agent methyl 5-((2-formyl-4-methoxyphenoxy)methyl)picolinate | | Descriptor: | CARBON MONOXIDE, Hemoglobin subunit alpha, Hemoglobin subunit beta, ... | | Authors: | Pagare, P.P, Safo, M.K, Musayev, F.N. | | Deposit date: | 2020-06-11 | | Release date: | 2020-12-02 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Exploration of Structure-Activity Relationship of Aromatic Aldehydes Bearing Pyridinylmethoxy-Methyl Esters as Novel Antisickling Agents.
J.Med.Chem., 63, 2020
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6RST
 | | TBK1 in complex with inhibitor compound 24 | | Descriptor: | 1-[4-[(1~{R})-1-[2-[[5-[1-(cyclopropylmethyl)pyrazol-4-yl]-1~{H}-benzimidazol-2-yl]amino]pyridin-4-yl]ethyl]piperazin-1-yl]-3,3,3-tris(fluoranyl)propan-1-one, Serine/threonine-protein kinase TBK1 | | Authors: | Panne, D, Hillig, R.C, Rengachari, S. | | Deposit date: | 2019-05-22 | | Release date: | 2020-01-01 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (3.29 Å) | | Cite: | Discovery of BAY-985, a Highly Selective TBK1/IKK epsilon Inhibitor.
J.Med.Chem., 63, 2020
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7NH6
 | | Crystal structure of human carbonic anhydrase II with 3-(3-((1-(2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-3-yl)-1H-1,2,3-triazol-4-yl)methyl)ureido)benzenesulfonamide | | Descriptor: | 3-(3-((1-(2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-3-yl)-1H-1,2,3-triazol-4-yl)methyl)ureido)benzenesulfonamide, Carbonic anhydrase 2, GLYCEROL, ... | | Authors: | Angeli, A, Ferraroni, M. | | Deposit date: | 2021-02-10 | | Release date: | 2022-02-23 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.28 Å) | | Cite: | Mechanisms of the Antiproliferative and Antitumor Activity of Novel Telomerase-Carbonic Anhydrase Dual-Hybrid Inhibitors.
J.Med.Chem., 64, 2021
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8D6E
 | | Crystal Structure of Human Myt1 Kinase domain Bounded with RP-6306 | | Descriptor: | (1P)-2-amino-1-(3-hydroxy-2,6-dimethylphenyl)-5,6-dimethyl-1H-pyrrolo[2,3-b]pyridine-3-carboxamide, 1,2-ETHANEDIOL, GLYCEROL, ... | | Authors: | Pau, V.P.T, Mao, D.Y.L, Mader, P, Orlicky, S, Sicheri, F. | | Deposit date: | 2022-06-06 | | Release date: | 2022-07-27 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Discovery of an Orally Bioavailable and Selective PKMYT1 Inhibitor, RP-6306.
J.Med.Chem., 65, 2022
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8D6D
 | | Crystal Structure of Human Myt1 Kinase domain Bounded with compound 39 | | Descriptor: | (1P)-2-amino-5-bromo-1-(3-hydroxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide, 1,2-ETHANEDIOL, Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase, ... | | Authors: | Pau, V.P.T, Mao, D.Y.L, Mader, P, Orlicky, S, Sicheri, F. | | Deposit date: | 2022-06-06 | | Release date: | 2022-07-27 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Discovery of an Orally Bioavailable and Selective PKMYT1 Inhibitor, RP-6306.
J.Med.Chem., 65, 2022
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8D6F
 | | Crystal Structure of Human Myt1 Kinase domain Bounded with Eph receptor inhibitor / compound 41 | | Descriptor: | (1M)-2-amino-1-(5-hydroxy-2-methylphenyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide, Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase, SULFATE ION | | Authors: | Pau, V.P.T, Mao, D.Y.L, Mader, P, Orlicky, S, Sicheri, F. | | Deposit date: | 2022-06-06 | | Release date: | 2022-07-27 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.49 Å) | | Cite: | Discovery of an Orally Bioavailable and Selective PKMYT1 Inhibitor, RP-6306.
J.Med.Chem., 65, 2022
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8D6C
 | | Crystal Structure of Human Myt1 Kinase domain Bounded with compound 28 | | Descriptor: | (1P)-2-amino-6-bromo-1-(3-hydroxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide, 1,2-ETHANEDIOL, GLYCEROL, ... | | Authors: | Pau, V.P.T, Mao, D.Y.L, Mader, P, Orlicky, S, Sicheri, F. | | Deposit date: | 2022-06-06 | | Release date: | 2022-07-27 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Discovery of an Orally Bioavailable and Selective PKMYT1 Inhibitor, RP-6306.
J.Med.Chem., 65, 2022
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6YI8
 | | HUMAN FGFR4 KINASE DOMAIN (447-753) IN COMPLEX WITH ROBLITINIB | | Descriptor: | Fibroblast growth factor receptor 4, N-[5-cyano-4-(2-methoxyethylamino)pyridin-2-yl]-7-methanoyl-6-[(4-methyl-2-oxidanylidene-piperazin-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide, SULFATE ION | | Authors: | Ostermann, N. | | Deposit date: | 2020-04-01 | | Release date: | 2020-09-30 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.13 Å) | | Cite: | Discovery of Roblitinib (FGF401) as a Reversible-Covalent Inhibitor of the Kinase Activity of Fibroblast Growth Factor Receptor 4.
J.Med.Chem., 63, 2020
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4QHO
 | | Crystal structure of the human fat mass and obesity associated protein (FTO) in complex with CCO10 | | Descriptor: | Alpha-ketoglutarate-dependent dioxygenase FTO, N-{[3-hydroxy-6-(naphthalen-1-yl)pyridin-2-yl]carbonyl}glycine, ZINC ION | | Authors: | Aik, W.S, Clunie-O'Connor, C, McDonough, M.A, Schofield, C.J. | | Deposit date: | 2014-05-28 | | Release date: | 2015-06-03 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.37 Å) | | Cite: | Structure-Based Design of Selective Fat Mass and Obesity Associated Protein (FTO) Inhibitors.
J.Med.Chem., 64, 2021
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7Q9U
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4R5W
 | | Human artd1 (parp1) - catalytic domain in complex with inhibitor xav939 | | Descriptor: | 2-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-ol, Poly [ADP-ribose] polymerase 1, SULFATE ION | | Authors: | Karlberg, T, Thorsell, A.G, Schuler, H. | | Deposit date: | 2014-08-22 | | Release date: | 2015-09-02 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.84 Å) | | Cite: | Structural Basis for Potency and Promiscuity in Poly(ADP-ribose) Polymerase (PARP) and Tankyrase Inhibitors.
J.Med.Chem., 60, 2017
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7U8H
 | | Discovery of a KRAS G12V Inhibitor in vivo Tool Compound starting from an HSQC-NMR based Fragment Hit | | Descriptor: | 1H-benzimidazol-2-ylmethanethiol, 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile, GTPase KRas, ... | | Authors: | Phan, J, Fesik, S.W. | | Deposit date: | 2022-03-08 | | Release date: | 2022-11-09 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.702 Å) | | Cite: | Fragment Optimization of Reversible Binding to the Switch II Pocket on KRAS Leads to a Potent, In Vivo Active KRAS G12C Inhibitor.
J.Med.Chem., 65, 2022
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1OIY
 | | Structure of human Thr160-phospho CDK2/cyclin A complexed with a 6-cyclohexylmethyloxy-2-anilino-purine inhibitor | | Descriptor: | 4-(6-CYCLOHEXYLMETHOXY-9H-PURIN-2-YLAMINO)--BENZAMIDE, CELL DIVISION PROTEIN KINASE 2, CYCLIN A2, ... | | Authors: | Pratt, D.J, Endicott, J.A, Noble, M.E.M. | | Deposit date: | 2003-06-26 | | Release date: | 2004-07-13 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | N2-Substituted O6-Cyclohexylmethylguanine Derivatives: Potent Inhibitors of Cyclin-Dependent Kinases 1 and 2
J.Med.Chem., 47, 2004
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1OI9
 | | Structure of human Thr160-phospho CDK2/cyclin A complexed with a 6-cyclohexylmethyloxy-2-anilino-purine inhibitor | | Descriptor: | 6-CYCLOHEXYLMETHYLOXY-2-(4'-HYDROXYANILINO)PURINE, CELL DIVISION PROTEIN KINASE 2, CYCLIN A2, ... | | Authors: | Pratt, D.J, Endicott, J.A, Noble, M.E.M. | | Deposit date: | 2003-06-10 | | Release date: | 2004-07-13 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | N2-Substituted O6-Cyclohexylmethylguanine Derivatives: Potent Inhibitors of Cyclin-Dependent Kinases 1 and 2
J.Med.Chem., 47, 2004
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1OIU
 | | Structure of human Thr160-phospho CDK2/cyclin A complexed with a 6-cyclohexylmethyloxy-2-anilino-purine inhibitor | | Descriptor: | 3-(6-CYCLOHEXYLMETHOXY-9H-PURIN-2-YLAMINO)-BENZENESULFONAMIDE, CELL DIVISION PROTEIN KINASE 2, CYCLIN A2, ... | | Authors: | Pratt, D.J, Endicott, J.A, Noble, M.E.M. | | Deposit date: | 2003-06-26 | | Release date: | 2004-07-13 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | N2-Substituted O6-Cyclohexylmethylguanine Derivatives: Potent Inhibitors of Cyclin-Dependent Kinases 1 and 2
J.Med.Chem., 47, 2004
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7QPP
 | | High resolution structure of human VDR ligand binding domain in complex with calcitriol | | Descriptor: | 5-{2-[1-(5-HYDROXY-1,5-DIMETHYL-HEXYL)-7A-METHYL-OCTAHYDRO-INDEN-4-YLIDENE]-ETHYLIDENE}-4-METHYLENE-CYCLOHEXANE-1,3-DIOL, SULFATE ION, Vitamin D3 receptor | | Authors: | Rochel, N. | | Deposit date: | 2022-01-05 | | Release date: | 2022-12-28 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.52 Å) | | Cite: | Advances in Vitamin D Receptor Function and Evolution Based on the 3D Structure of the Lamprey Ligand-Binding Domain.
J.Med.Chem., 65, 2022
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8OKU
 | | Salt-Inducible Kinase 3 in complex with an inhibitor | | Descriptor: | Serine/threonine-protein kinase SIK3, ~{N}-ethyl-4-[5-[1-(2-hydroxyethyl)pyrazol-4-yl]benzimidazol-1-yl]-2,6-dimethoxy-benzamide | | Authors: | Flower, T.G, Leonard, P.M, Lamers, M.B.A.C, Mollat, P. | | Deposit date: | 2023-03-29 | | Release date: | 2024-01-10 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Optimization of Selectivity and Pharmacokinetic Properties of Salt-Inducible Kinase Inhibitors that Led to the Discovery of Pan-SIK Inhibitor GLPG3312.
J.Med.Chem., 67, 2024
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6W4K
 | | Crystal structure of Lysine Specific Demethylase 1 (LSD1) with CC-90011 | | Descriptor: | 4-[2-(4-aminopiperidin-1-yl)-5-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxo-1,6-dihydropyrimidin-4-yl]-2-fluorobenzonitrile, FLAVIN-ADENINE DINUCLEOTIDE, Lysine-specific histone demethylase 1A, ... | | Authors: | Hosfield, D.J. | | Deposit date: | 2020-03-11 | | Release date: | 2020-10-21 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.93 Å) | | Cite: | Discovery of CC-90011: A Potent and Selective Reversible Inhibitor of Lysine Specific Demethylase 1 (LSD1).
J.Med.Chem., 63, 2020
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6W06
 | | Bruton's tyrosine kinase in complex with compound 6 | | Descriptor: | 2,3-DIHYDROXY-1,4-DITHIOBUTANE, 4-~{tert}-butyl-~{N}-[[4-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]benzamide, DIMETHYL SULFOXIDE, ... | | Authors: | Metrick, C.M, Marcotte, D.J. | | Deposit date: | 2020-02-29 | | Release date: | 2020-12-16 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Discovery of BIIB068: A Selective, Potent, Reversible Bruton's Tyrosine Kinase Inhibitor as an Orally Efficacious Agent for Autoimmune Diseases.
J.Med.Chem., 63, 2020
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