7PWT
| Crystal structure of 14-3-3 sigma in complex with a C-terminal Estrogen Receptor alpha phosphopeptide, stabilised by pyrrolidone derivative 228 | Descriptor: | (2~{R})-1-(2-hydroxyphenyl)-2-(4-nitrophenyl)-4-oxidanyl-3-(phenylcarbonyl)-2~{H}-pyrrol-5-one, 14-3-3 protein sigma, C-terminus of Estrogen receptor alpha, ... | Authors: | Andrei, S.A, Bosica, F, O'Mahony, G, Ottmann, C. | Deposit date: | 2021-10-07 | Release date: | 2022-12-21 | Last modified: | 2024-10-09 | Method: | X-RAY DIFFRACTION (2.312 Å) | Cite: | Designing Selective Drug-like Molecular Glues for the Glucocorticoid Receptor/14-3-3 Protein-Protein Interaction. J.Med.Chem., 65, 2022
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7ER9
| Crystal structure of human Biliverdin IX-beta reductase B with Febuxostat (TEI) | Descriptor: | 2-(3-CYANO-4-ISOBUTOXY-PHENYL)-4-METHYL-5-THIAZOLE-CARBOXYLIC ACID, Flavin reductase (NADPH), NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | Authors: | Griesinger, C, Lee, D, Ryu, K.S, Kim, M, Ha, J.H. | Deposit date: | 2021-05-06 | Release date: | 2022-01-19 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Repositioning Food and Drug Administration-Approved Drugs for Inhibiting Biliverdin IX beta Reductase B as a Novel Thrombocytopenia Therapeutic Target. J.Med.Chem., 65, 2022
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7ERE
| Crystal structure of human Biliverdin IX-beta reductase B with Pyrantel Pamoate (PPA) | Descriptor: | 4-[(3-carboxy-2-oxidanyl-naphthalen-1-yl)methyl]-3-oxidanyl-naphthalene-2-carboxylic acid, Flavin reductase (NADPH), NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | Authors: | Griesinger, C, Lee, D, Ryu, K.S, Kim, M, Ha, J.H. | Deposit date: | 2021-05-06 | Release date: | 2022-01-19 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Repositioning Food and Drug Administration-Approved Drugs for Inhibiting Biliverdin IX beta Reductase B as a Novel Thrombocytopenia Therapeutic Target. J.Med.Chem., 65, 2022
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7ER6
| Crystal structure of human Biliverdin IX-beta reductase B | Descriptor: | Flavin reductase (NADPH), NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, SULFATE ION | Authors: | Griesinger, C, Lee, D, Ryu, K.S, Kim, M, Ha, J.H. | Deposit date: | 2021-05-06 | Release date: | 2022-01-19 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Repositioning Food and Drug Administration-Approved Drugs for Inhibiting Biliverdin IX beta Reductase B as a Novel Thrombocytopenia Therapeutic Target. J.Med.Chem., 65, 2022
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7ERC
| Crystal structure of human Biliverdin IX-beta reductase B with Deferasirox (ICL) | Descriptor: | 4-[3,5-bis(2-hydroxyphenyl)-1,2,4-triazol-1-yl]benzoic acid, Flavin reductase (NADPH), NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | Authors: | Griesinger, C, Lee, D, Ryu, K.S, Kim, M, Ha, J.H. | Deposit date: | 2021-05-06 | Release date: | 2022-01-19 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Repositioning Food and Drug Administration-Approved Drugs for Inhibiting Biliverdin IX beta Reductase B as a Novel Thrombocytopenia Therapeutic Target. J.Med.Chem., 65, 2022
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7ER7
| Crystal structure of hyman Biliverdin IX-beta reductase B with Tamibarotene (A80) | Descriptor: | 4-[(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)carbamoyl]benzoic acid, Flavin reductase (NADPH), NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | Authors: | Griesinger, C, Lee, D, Ryu, K.S, Kim, M, Ha, J.H. | Deposit date: | 2021-05-06 | Release date: | 2022-01-19 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Repositioning Food and Drug Administration-Approved Drugs for Inhibiting Biliverdin IX beta Reductase B as a Novel Thrombocytopenia Therapeutic Target. J.Med.Chem., 65, 2022
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7ERD
| Crystal structure of human Biliverdin IX-beta reductase B with Flunixin Meglumin (FMG) | Descriptor: | 2-[[2-methyl-3-(trifluoromethyl)phenyl]amino]pyridine-3-carboxylic acid, Flavin reductase (NADPH), NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | Authors: | Griesinger, C, Lee, D, Ryu, K.S, Kim, M, Ha, J.H. | Deposit date: | 2021-05-06 | Release date: | 2022-01-19 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Repositioning Food and Drug Administration-Approved Drugs for Inhibiting Biliverdin IX beta Reductase B as a Novel Thrombocytopenia Therapeutic Target. J.Med.Chem., 65, 2022
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7ER8
| Crystal structure of human Biliverdin IX-beta reductase B with Sulfasalazine (SAS) | Descriptor: | 2-HYDROXY-(5-([4-(2-PYRIDINYLAMINO)SULFONYL]PHENYL)AZO)BENZOIC ACID, Flavin reductase (NADPH), NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | Authors: | Griesinger, C, Lee, D, Ryu, K.S, Kim, M, Ha, J.H. | Deposit date: | 2021-05-06 | Release date: | 2022-01-19 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Repositioning Food and Drug Administration-Approved Drugs for Inhibiting Biliverdin IX beta Reductase B as a Novel Thrombocytopenia Therapeutic Target. J.Med.Chem., 65, 2022
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7Q7K
| JAK2 in complex with 4-(2-amino-8-methoxyquinazolin-6-yl)phenol | Descriptor: | 4-(2-azanyl-8-methoxy-quinazolin-6-yl)phenol, Tyrosine-protein kinase JAK2 | Authors: | Rowland, P. | Deposit date: | 2021-11-09 | Release date: | 2022-02-02 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.61 Å) | Cite: | Investigation of Janus Kinase (JAK) Inhibitors for Lung Delivery and the Importance of Aldehyde Oxidase Metabolism. J.Med.Chem., 65, 2022
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7ERB
| Crystal structure of human Biliverdin IX-beta reductase B with Ataluren (PTC) | Descriptor: | 3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoic acid, Flavin reductase (NADPH), NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | Authors: | Griesinger, C, Lee, D, Ryu, K.S, Kim, M, Ha, J.H. | Deposit date: | 2021-05-06 | Release date: | 2022-01-19 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Repositioning Food and Drug Administration-Approved Drugs for Inhibiting Biliverdin IX beta Reductase B as a Novel Thrombocytopenia Therapeutic Target. J.Med.Chem., 65, 2022
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7ERA
| Crystal structure of human Biliverdin IX-beta reductase B with Olsalazine Sodium (OSS) | Descriptor: | 5-[(E)-(3-carboxy-4-oxidanyl-phenyl)diazenyl]-2-oxidanyl-benzoic acid, Flavin reductase (NADPH), NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | Authors: | Griesinger, C, Lee, D, Ryu, K.S, Kim, M, Ha, J.H. | Deposit date: | 2021-05-06 | Release date: | 2022-01-19 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Repositioning Food and Drug Administration-Approved Drugs for Inhibiting Biliverdin IX beta Reductase B as a Novel Thrombocytopenia Therapeutic Target. J.Med.Chem., 65, 2022
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4XMO
| Crystal structure of c-Met in complex with (R)-5-(8-fluoro-3-(1-fluoro-1-(3-methoxyquinolin-6-yl)ethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-methylisoxazole | Descriptor: | 6-{(1R)-1-fluoro-1-[8-fluoro-6-(3-methyl-1,2-oxazol-5-yl)[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl}-3-methoxyquinoline, Hepatocyte growth factor receptor | Authors: | Whittington, D.A, Long, A.M. | Deposit date: | 2015-01-14 | Release date: | 2015-03-11 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Discovery of Potent and Selective 8-Fluorotriazolopyridine c-Met Inhibitors. J.Med.Chem., 58, 2015
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7Q7I
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7Q7L
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7Q6H
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7OFI
| Ligand complex of RORg LBD | Descriptor: | (2~{R})-2-(4-ethylsulfonylphenyl)-~{N}-[4-[1,1,1,3,3,3-hexakis(fluoranyl)-2-oxidanyl-propan-2-yl]phenyl]-~{N}'-methyl-butanediamide, DIMETHYL SULFOXIDE, Nuclear receptor ROR-gamma, ... | Authors: | Xue, Y, Aagaard, A, Narjes, F. | Deposit date: | 2021-05-05 | Release date: | 2022-03-16 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.953 Å) | Cite: | AZD0284, a Potent, Selective, and Orally Bioavailable Inverse Agonist of Retinoic Acid Receptor-Related Orphan Receptor C2. J.Med.Chem., 64, 2021
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7OFK
| Ligand complex of RORg LBD | Descriptor: | (1~{R})-2-ethanoyl-~{N}-[4-[1,1,1,3,3,3-hexakis(fluoranyl)-2-oxidanyl-propan-2-yl]phenyl]-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide, DIMETHYL SULFOXIDE, Nuclear receptor ROR-gamma, ... | Authors: | Xue, Y, Aagaard, A, Narjes, F. | Deposit date: | 2021-05-05 | Release date: | 2022-03-16 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.61 Å) | Cite: | AZD0284, a Potent, Selective, and Orally Bioavailable Inverse Agonist of Retinoic Acid Receptor-Related Orphan Receptor C2. J.Med.Chem., 64, 2021
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7NUD
| Crystal structure of mouse PRMT6 in complex with inhibitor EML734 | Descriptor: | Protein arginine N-methyltransferase 6, methyl 6-[3-[[~{N}-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]carbamimidoyl]amino]propylcarbamoylamino]-4-oxidanyl-naphthalene-2-carboxylate | Authors: | Bonnefond, L, Cavarelli, J. | Deposit date: | 2021-03-11 | Release date: | 2022-03-23 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Turning Nonselective Inhibitors of Type I Protein Arginine Methyltransferases into Potent and Selective Inhibitors of Protein Arginine Methyltransferase 4 through a Deconstruction-Reconstruction and Fragment-Growing Approach. J.Med.Chem., 65, 2022
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7NUE
| Crystal structure of mouse PRMT6 in complex with inhibitor EML736 | Descriptor: | Protein arginine N-methyltransferase 6, methyl 6-[5-[[~{N}-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]carbamimidoyl]amino]pentylcarbamoylamino]-4-oxidanyl-naphthalene-2-carboxylate | Authors: | Bonnefond, L, Cavarelli, J. | Deposit date: | 2021-03-11 | Release date: | 2022-03-23 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Turning Nonselective Inhibitors of Type I Protein Arginine Methyltransferases into Potent and Selective Inhibitors of Protein Arginine Methyltransferase 4 through a Deconstruction-Reconstruction and Fragment-Growing Approach. J.Med.Chem., 65, 2022
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6O3I
| Crystal Structure of Human IDO1 bound to navoximod (NLG-919) | Descriptor: | Indoleamine 2,3-dioxygenase 1, PROTOPORPHYRIN IX CONTAINING FE, trans-4-{(1R)-2-[(5S)-6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]-1-hydroxyethyl}cyclohexan-1-ol | Authors: | Harris, S.F, Oh, A. | Deposit date: | 2019-02-26 | Release date: | 2019-07-17 | Last modified: | 2019-08-07 | Method: | X-RAY DIFFRACTION (2.69 Å) | Cite: | Discovery of Clinical Candidate (1R,4r)-4-((R)-2-((S)-6-Fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl)cyclohexan-1-ol (Navoximod), a Potent and Selective Inhibitor of Indoleamine 2,3-Dioxygenase 1. J.Med.Chem., 62, 2019
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7Q7W
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5I12
| Crystal structure of the catalytic domain of MMP-9 in complex with a selective sugar-conjugated arylsulfonamide carboxylate water-soluble inhibitor (DC27). | Descriptor: | (2R)-2-[{(E)-2-[({(2R,3R,4R,5S,6R)-3-(acetylamino)-4,5-bis(acetyloxy)-6-[(acetyloxy)methyl]tetrahydro-2H-pyran-2-yl}carbamothioyl)amino]ethenyl}(biphenyl-4-ylsulfonyl)amino]-3-methylbutanoic acid, 1,2-ETHANEDIOL, CALCIUM ION, ... | Authors: | Stura, E.A, Rosalia, L, Cuffaro, D, Tepshi, L, Ciccone, L, Rossello, A. | Deposit date: | 2016-02-05 | Release date: | 2016-07-06 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.59 Å) | Cite: | Sugar-Based Arylsulfonamide Carboxylates as Selective and Water-Soluble Matrix Metalloproteinase-12 Inhibitors. Chemmedchem, 11, 2016
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6HTY
| PXR in complex with P2X4 inhibitor compound 25 | Descriptor: | (2~{R})-~{N}-[4-(3-chloranylphenoxy)-3-sulfamoyl-phenyl]-2-phenyl-propanamide, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Hillig, R.C, Puetter, V, Werner, S, Mesch, S, Laux-Biehlmann, A, Braeuer, N, Dahloef, H, Klint, J, ter Laak, A, Pook, E, Neagoe, I, Nubbemeyer, R, Schulz, S. | Deposit date: | 2018-10-05 | Release date: | 2019-12-04 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.22 Å) | Cite: | Discovery and Characterization of the Potent and Selective P2X4 InhibitorN-[4-(3-Chlorophenoxy)-3-sulfamoylphenyl]-2-phenylacetamide (BAY-1797) and Structure-Guided Amelioration of Its CYP3A4 Induction Profile. J.Med.Chem., 62, 2019
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4XYF
| Crystal structure of c-Met in complex with (S)-5-(8-fluoro-3-(1-(3-(2-methoxyethoxy)quinolin-6-yl)ethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-methylisoxazole | Descriptor: | 6-{(1S)-1-[8-fluoro-6-(3-methyl-1,2-oxazol-5-yl)[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl}-3-(2-methoxyethoxy)quinoline, Hepatocyte growth factor receptor | Authors: | Whittington, D.A, Long, A.M. | Deposit date: | 2015-02-02 | Release date: | 2015-03-11 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Discovery of Potent and Selective 8-Fluorotriazolopyridine c-Met Inhibitors. J.Med.Chem., 58, 2015
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6HZU
| HUMAN JAK1 IN COMPLEX WITH LASW1393 | Descriptor: | 2-[4-[8-oxidanylidene-2-[(~{E})-(2-oxidanylidenepyridin-3-ylidene)amino]-7~{H}-purin-9-yl]cyclohexyl]ethanenitrile, Tyrosine-protein kinase JAK1 | Authors: | Lozoya, E, Segarra, V, Bach, J, Jestel, A, Lammens, A, Blaesse, M. | Deposit date: | 2018-10-24 | Release date: | 2019-10-23 | Last modified: | 2024-10-09 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Identification of 2-Imidazopyridine and 2-Aminopyridone Purinones as Potent Pan-Janus Kinase (JAK) Inhibitors for the Inhaled Treatment of Respiratory Diseases. J.Med.Chem., 62, 2019
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