8DHG
 
 | | DHODH IN COMPLEX WITH LIGAND 19 | | Descriptor: | (6M)-N-(2-chloro-4-methylpyridin-3-yl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-5-fluoro-2-{[(2S)-1,1,1-trifluoropropan-2-yl]oxy}pyridine-3-carboxamide, ACETATE ION, Dihydroorotate dehydrogenase (quinone), ... | | Authors: | Shaffer, P.L. | | Deposit date: | 2022-06-27 | | Release date: | 2022-08-17 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | N -Heterocyclic 3-Pyridyl Carboxamide Inhibitors of DHODH for the Treatment of Acute Myelogenous Leukemia.
J.Med.Chem., 65, 2022
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8DHF
 | | DHODH IN COMPLEX WITH LIGAND 11 | | Descriptor: | (6M)-N-(2-chloro-6-fluorophenyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-5-fluoro-2-{[(2S)-1,1,1-trifluoropropan-2-yl]oxy}pyridine-3-carboxamide, ACETATE ION, Dihydroorotate dehydrogenase (quinone), ... | | Authors: | Shaffer, P.L. | | Deposit date: | 2022-06-27 | | Release date: | 2022-08-17 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | N -Heterocyclic 3-Pyridyl Carboxamide Inhibitors of DHODH for the Treatment of Acute Myelogenous Leukemia.
J.Med.Chem., 65, 2022
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4XJS
 | | Human CD38 complexed with inhibitor 1 [6-fluoro-2-methyl-4-[(2,3,6-trichlorobenzyl)amino]quinoline-8-carboxamide] | | Descriptor: | 5-O-phosphono-alpha-D-ribofuranose, 6-fluoro-2-methyl-4-[(2,3,6-trichlorobenzyl)amino]quinoline-8-carboxamide, ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 | | Authors: | Shewchuk, L.M, Deaton, D, Stewart, E. | | Deposit date: | 2015-01-09 | | Release date: | 2015-08-26 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Discovery of 4-Amino-8-quinoline Carboxamides as Novel, Submicromolar Inhibitors of NAD-Hydrolyzing Enzyme CD38.
J.Med.Chem., 58, 2015
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6UOZ
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6UWU
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor ZL0516 | | Descriptor: | 1,2-ETHANEDIOL, 2-{4-[(2R)-2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]-3,5-dimethylphenyl}-5,7-dimethoxy-4H-1-benzopyran-4-one, Bromodomain-containing protein 4 | | Authors: | Leonard, P.G, Joseph, S. | | Deposit date: | 2019-11-05 | | Release date: | 2020-04-15 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Discovery of Orally Bioavailable Chromone Derivatives as Potent and Selective BRD4 Inhibitors: Scaffold Hopping, Optimization, and Pharmacological Evaluation.
J.Med.Chem., 63, 2020
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6PNN
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6V1U
 | | Crystal structure of the first bromodomain (BD1) of human BRD4 bound to TP-472 | | Descriptor: | 1,2-ETHANEDIOL, 3-(6-acetylpyrrolo[1,2-a]pyrimidin-8-yl)-N-cyclopropyl-4-methylbenzamide, Bromodomain-containing protein 4 | | Authors: | Chan, A, Karim, M.R, Schonbrunn, E. | | Deposit date: | 2019-11-21 | | Release date: | 2020-03-11 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | Structural Basis of Inhibitor Selectivity in the BRD7/9 Subfamily of Bromodomains.
J.Med.Chem., 63, 2020
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8AIJ
 | | STRUCTURE OF THE LECB LECTIN FROM PSEUDOMONAS AERUGINOSA STRAIN PAO1 IN COMPLEX WITH N-(alpha-L-Fucopyranosyl)benzamide (6) | | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, Fucose-binding lectin PA-IIL, ... | | Authors: | Meiers, J, Mala, P, Varrot, A, Siebs, E, Imberty, A, Titz, A. | | Deposit date: | 2022-07-26 | | Release date: | 2022-11-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Discovery of N -beta-l-Fucosyl Amides as High-Affinity Ligands for the Pseudomonas aeruginosa Lectin LecB.
J.Med.Chem., 65, 2022
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6V0U
 | | Crystal structure of the first bromodomain (BD1) of human BRD4 bound to bromosporine | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, Bromosporine | | Authors: | Chan, A, Karim, M.R, Schonbrunn, E. | | Deposit date: | 2019-11-19 | | Release date: | 2020-03-11 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Structural Basis of Inhibitor Selectivity in the BRD7/9 Subfamily of Bromodomains.
J.Med.Chem., 63, 2020
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8AIY
 | | STRUCTURE OF THE LECB LECTIN FROM PSEUDOMONAS AERUGINOSA STRAIN PAO1 IN COMPLEX WITH N-(beta-L-Fucopyranosyl)-biphenyl-3-carboxamide (4i) | | Descriptor: | CALCIUM ION, Fucose-binding lectin PA-IIL, N-(beta-L-Fucopyranosyl)-biphenyl-3-carboxamide, ... | | Authors: | Meiers, J, Mala, P, Varrot, A, Siebs, E, Imberty, A, Titz, A. | | Deposit date: | 2022-07-27 | | Release date: | 2022-11-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Discovery of N -beta-l-Fucosyl Amides as High-Affinity Ligands for the Pseudomonas aeruginosa Lectin LecB.
J.Med.Chem., 65, 2022
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6PNM
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7B9O
 | | Crystal structure of Retinoic Acid Receptor alpha (RXRA) in complexed with S169 inhibitor | | Descriptor: | 3-(5-(3,5-bis(trifluoromethyl)phenyl)-4-phenyloxazol-2-yl)propanoic acid, Nuclear receptor coactivator 2, Retinoic acid receptor RXR-alpha | | Authors: | Ni, X, Chaikuad, A, Schierle, S, Merk, D, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-12-14 | | Release date: | 2021-02-10 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Oxaprozin Analogues as Selective RXR Agonists with Superior Properties and Pharmacokinetics.
J.Med.Chem., 64, 2021
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6VGL
 | | JAK2 JH1 in complex with ruxolitinib | | Descriptor: | (3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile, Tyrosine-protein kinase JAK2 | | Authors: | Davis, R.R, Schonbrunn, E. | | Deposit date: | 2020-01-08 | | Release date: | 2021-01-13 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structural Insights into JAK2 Inhibition by Ruxolitinib, Fedratinib, and Derivatives Thereof.
J.Med.Chem., 64, 2021
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8RJZ
 | | Crystal structure of SARS-CoV-2 main protease (MPro) in complex with the non-covalent inhibitor GUE-3801 (compound 80 in publication) | | Descriptor: | (7~{S})-6-[2-[2,4-bis(chloranyl)phenoxy]ethanoyl]-14-fluoranyl-10-(iminomethyl)-9-methyl-7-(phenylmethyl)-2-oxa-6,9,10-triazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-8-one, 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 3C-like proteinase nsp5, ... | | Authors: | Strater, N, Claff, T, Sylvester, K, Mueller, C.E, Guetschow, M, Useini, A. | | Deposit date: | 2023-12-22 | | Release date: | 2024-05-29 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Macrocyclic Azapeptide Nitriles: Structure-Based Discovery of Potent SARS-CoV-2 Main Protease Inhibitors as Antiviral Drugs.
J.Med.Chem., 67, 2024
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7O70
 | | KRasG12C ligand complex | | Descriptor: | 1-[(4R,7S)-12-chloro-14-fluoro-13-(2-fluoro-6-hydroxyphenyl)-4-methyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.0^(2,7).0^(15,19)]nonadeca-1(18),11,13,15(19),16-pentaen-5-en-1-one-yl]prop-2, CALCIUM ION, GTPase KRas, ... | | Authors: | Phillips, C. | | Deposit date: | 2021-04-12 | | Release date: | 2022-04-20 | | Last modified: | 2022-05-25 | | Method: | X-RAY DIFFRACTION (1.18 Å) | | Cite: | Discovery of AZD4625, a Covalent Allosteric Inhibitor of the Mutant GTPase KRAS G12C .
J.Med.Chem., 65, 2022
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6VIZ
 | | BRD4_Bromodomain1 complex with pyrrolopyridone compound 27 | | Descriptor: | 4-[2-(2,6-dimethylphenoxy)-5-(ethylsulfonyl)phenyl]-N-ethyl-6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide, Bromodomain-containing protein 4 | | Authors: | Longenecker, K.L, Park, C.H, Qiu, W. | | Deposit date: | 2020-01-14 | | Release date: | 2020-05-06 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.391 Å) | | Cite: | Discovery ofN-Ethyl-4-[2-(4-fluoro-2,6-dimethyl-phenoxy)-5-(1-hydroxy-1-methyl-ethyl)phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (ABBV-744), a BET Bromodomain Inhibitor with Selectivity for the Second Bromodomain.
J.Med.Chem., 63, 2020
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8STY
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8STZ
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6VIW
 | | BRD4_Bromodomain1 complex with pyrrolopyridone compound 18 | | Descriptor: | 4-[2-(2,4-difluorophenoxy)-5-(methylsulfonyl)phenyl]-N-ethyl-6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide, Bromodomain-containing protein 4 | | Authors: | Longenecker, K.L, Park, C.H, Qiu, W. | | Deposit date: | 2020-01-14 | | Release date: | 2020-05-06 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.429 Å) | | Cite: | Discovery ofN-Ethyl-4-[2-(4-fluoro-2,6-dimethyl-phenoxy)-5-(1-hydroxy-1-methyl-ethyl)phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (ABBV-744), a BET Bromodomain Inhibitor with Selectivity for the Second Bromodomain.
J.Med.Chem., 63, 2020
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6PNO
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8H78
 | | Crystal structure of human MMP-2 catalytic domain in complex with inhibitor | | Descriptor: | (2~{R})-2-[[4-[(4-aminocarbonylphenyl)carbonylamino]phenyl]sulfonylamino]-5-[(2~{S},4~{S})-4-azanyl-2-[[(2~{S})-1-[[(2~{S})-1-[(5-azanyl-5-oxidanylidene-pentyl)amino]-5-oxidanyl-1,5-bis(oxidanylidene)pentan-2-yl]-methyl-amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxidanylidene-pentanoic acid, CALCIUM ION, DIHYDROGENPHOSPHATE ION, ... | | Authors: | Kamitani, M, Takeuchi, T, Mima, M. | | Deposit date: | 2022-10-19 | | Release date: | 2023-01-18 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Discovery of TP0597850: A Selective, Chemically Stable, and Slow Tight-Binding Matrix Metalloproteinase-2 Inhibitor with a Phenylbenzamide-Pentapeptide Hybrid Scaffold.
J.Med.Chem., 66, 2023
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6VNB
 | | JAK2 JH1 in complex with BL2-084 | | Descriptor: | (3S)-3-cyclopentyl-3-[4-(2-{[4-(piperidin-4-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile, Tyrosine-protein kinase JAK2 | | Authors: | Davis, R.R, Schonbrunn, E. | | Deposit date: | 2020-01-29 | | Release date: | 2021-02-17 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.19 Å) | | Cite: | Structural Insights into JAK2 Inhibition by Ruxolitinib, Fedratinib, and Derivatives Thereof.
J.Med.Chem., 64, 2021
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6VNE
 | | JAK2 JH1 in complex with Fedratinib | | Descriptor: | N-tert-butyl-3-{[5-methyl-2-({4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}amino)pyrimidin-4-yl]amino}benzenesulfonamide, Tyrosine-protein kinase JAK2 | | Authors: | Davis, R.R, Schonbrunn, E. | | Deposit date: | 2020-01-29 | | Release date: | 2021-02-17 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.32 Å) | | Cite: | Structural Insights into JAK2 Inhibition by Ruxolitinib, Fedratinib, and Derivatives Thereof.
J.Med.Chem., 64, 2021
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6VNC
 | | JAK2 JH1 in complex with BL2-096 | | Descriptor: | (3R)-3-cyclopentyl-3-[4-(2-{[4-(piperidin-4-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile, Tyrosine-protein kinase JAK2 | | Authors: | Davis, R.R, Schonbrunn, E. | | Deposit date: | 2020-01-29 | | Release date: | 2021-02-17 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structural Insights into JAK2 Inhibition by Ruxolitinib, Fedratinib, and Derivatives Thereof.
J.Med.Chem., 64, 2021
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6VNG
 | | JAK2 JH1 in complex with PN2-118 | | Descriptor: | N-{2-fluoro-5-[(2-{[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]amino}-5-methylpyrimidin-4-yl)amino]phenyl}-2-methylpropane-2-sulfonamide, Tyrosine-protein kinase JAK2 | | Authors: | Davis, R.R, Schonbrunn, E. | | Deposit date: | 2020-01-29 | | Release date: | 2021-02-17 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structural Insights into JAK2 Inhibition by Ruxolitinib, Fedratinib, and Derivatives Thereof.
J.Med.Chem., 64, 2021
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