4ZJR
| RORgamma in complex with inverse agonist 48 | Descriptor: | 6-chloro-4'-[(2-chloro-6-fluorobenzoyl)(methyl)amino]-3'-(2,2,2-trifluoroethoxy)biphenyl-3-carboxamide, Nuclear receptor ROR-gamma | Authors: | Marcotte, D.J. | Deposit date: | 2015-04-29 | Release date: | 2015-06-17 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.702 Å) | Cite: | Discovery of biaryl carboxylamides as potent ROR gamma inverse agonists. Bioorg.Med.Chem.Lett., 25, 2015
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1WAU
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4IE1
| Crystal structure of human Arginase-1 complexed with inhibitor 1h | Descriptor: | Arginase-1, MANGANESE (II) ION, [(5R)-5-amino-5-carboxy-8-hydroxyoctyl](trihydroxy)borate(1-) | Authors: | Cousido-Siah, A, Mitschler, A, Ruiz, F.X, Beckett, P, Van Zandt, M.C, Ji, M.K, Whitehouse, D, Ryder, T, Jagdmann, E, Andreoli, M, Mazur, A, Padmanilayam, M, Schroeter, H, Golebiowski, A, Podjarny, A. | Deposit date: | 2012-12-13 | Release date: | 2013-03-20 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.0006 Å) | Cite: | 2-Substituted-2-amino-6-boronohexanoic acids as arginase inhibitors. Bioorg.Med.Chem.Lett., 23, 2013
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1WBH
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7JUJ
| Cruzain bound to Gallinamide inhibitor | Descriptor: | Cruzipain, POTASSIUM ION, gallinamide A, ... | Authors: | Silva, E.B, Sharma, V, Alvarez, L.H, Gerwick, W.H, McKerrow, J.H, Podust, L.M. | Deposit date: | 2020-08-19 | Release date: | 2021-08-25 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Intramolecular Interactions Enhance the Potency of Gallinamide A Analogues against Trypanosoma cruzi . J.Med.Chem., 65, 2022
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1QXD
| Structural Basis for the Potent Antisickling Effect of a Novel Class of 5-Membered Heterocyclic Aldehydic Compounds | Descriptor: | FURFURAL, Hemoglobin alpha chain, Hemoglobin beta chain, ... | Authors: | Safo, M.K, Abdulmalik, O, Danso-Danquah, R, Nokuri, S, Joshi, G.S, Musayev, F.N, Asakura, T, Abraham, D.J. | Deposit date: | 2003-09-05 | Release date: | 2003-09-16 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Structural basis for the potent antisickling effect of a novel class of five-membered heterocyclic aldehydic compounds J.Med.Chem., 47, 2004
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1QXE
| Structural Basis for the Potent Antisickling Effect of a Novel Class of 5-Membered Heterocyclic Aldehydic Compounds | Descriptor: | 5-HYDROXYMETHYL-FURFURAL, Hemoglobin alpha chain, Hemoglobin beta chain, ... | Authors: | Safo, M.K, Abdulmalik, O, Danso-Danquah, R, Nokuri, S, Joshi, G.S, Musayev, F.N, Asakura, T, Abraham, D.J. | Deposit date: | 2003-09-05 | Release date: | 2003-09-16 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Structural basis for the potent antisickling effect of a novel class of five-membered heterocyclic aldehydic compounds J.Med.Chem., 47, 2004
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7KHS
| OgOGA IN COMPLEX WITH LIGAND 55 | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, N-(5-{[(5S)-7-(5-methylimidazo[1,2-a]pyrimidin-7-yl)-2,7-diazaspiro[4.4]nonan-2-yl]methyl}-1,3-thiazol-2-yl)acetamide, ... | Authors: | Shaffer, P.L. | Deposit date: | 2020-10-21 | Release date: | 2020-12-02 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | Diazaspirononane Nonsaccharide Inhibitors of O-GlcNAcase (OGA) for the Treatment of Neurodegenerative Disorders. J.Med.Chem., 63, 2020
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4COD
| Encoded library technology as a source of hits for the discovery and lead optimization of a potent and selective class of bactericidal direct inhibitors of Mycobacterium tuberculosis InhA | Descriptor: | ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADH], N-((3R,5S)-1-(benzofuran-3-carbonyl)-5-(ethylcarbamoyl)pyrrolidin-3-yl)-3-ethyl-1-methyl-1H-pyrazole-5-carboxamide, NICOTINAMIDE-ADENINE-DINUCLEOTIDE | Authors: | Encinas, L, OKeefe, H, Neu, M, Convery, M.A, McDowell, W, Mendoza-Losana, A, Pages, L.B, Castro-Pichel, J, Evindar, G. | Deposit date: | 2014-01-28 | Release date: | 2014-02-12 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Encoded Library Technology as a Source of Hits for the Discovery and Lead Optimization of a Potent and Selective Class of Bactericidal Direct Inhibitors of Mycobacterium Tuberculosis Inha. J.Med.Chem., 57, 2014
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4FSE
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7AQT
| NMR2 structure of BRD4-BD2 in complex with iBET-762 | Descriptor: | 2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide, Bromodomain-containing protein 4 | Authors: | Orts, J, Torres, F, Milbradt, A.G, Walser, R. | Deposit date: | 2020-10-23 | Release date: | 2022-03-02 | Last modified: | 2024-06-19 | Method: | SOLUTION NMR | Cite: | NMR Molecular Replacement Provides New Insights into Binding Modes to Bromodomains of BRD4 and TRIM24. J.Med.Chem., 65, 2022
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6SPT
| High resolution crystal structure of N-terminal domain of PEX14 from Trypanosoma brucei in complex with the fist compound with sub-micromolar trypanocidal activity | Descriptor: | 5-[(4-methoxynaphthalen-1-yl)methyl]-1-[2-[(2-methyl-1-oxidanyl-propan-2-yl)amino]ethyl]-~{N}-(naphthalen-1-ylmethyl)-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridine-3-carboxamide, BETA-MERCAPTOETHANOL, CHLORIDE ION, ... | Authors: | Napolitano, V, Dawidowski, M, Kalel, V.C, Fino, R, Emmanouilidis, L, Lenhart, D, Ostertag, M, Kaiser, M, Kolonko, M, Schilebs, W, Maser, P, Tetko, I, Hadian, K, Plettenburg, O, Erdmann, R, Sattler, M, Popowicz, G.M, Dubin, G. | Deposit date: | 2019-09-02 | Release date: | 2020-01-01 | Last modified: | 2020-02-05 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Structure-Activity Relationship in Pyrazolo[4,3-c]pyridines, First Inhibitors of PEX14-PEX5 Protein-Protein Interaction with Trypanocidal Activity. J.Med.Chem., 63, 2020
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5EI4
| First domain of human bromodomain BRD4 in complex with inhibitor 8-(5-Amino-1H-[1,2,4]triazol-3-ylsulfanylmethyl)-3-(4-chlorobenzyl)-7-ethyl-3,7-dihydropurine-2,6-dione | Descriptor: | 1,2-ETHANEDIOL, 8-[(3-azanyl-1~{H}-1,2,4-triazol-5-yl)sulfanylmethyl]-3-[(4-chlorophenyl)methyl]-7-ethyl-purine-2,6-dione, Bromodomain-containing protein 4 | Authors: | Raux, B, Rebuffet, E, Betzi, S, Morelli, X. | Deposit date: | 2015-10-29 | Release date: | 2016-01-20 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.05 Å) | Cite: | Exploring Selective Inhibition of the First Bromodomain of the Human Bromodomain and Extra-terminal Domain (BET) Proteins. J.Med.Chem., 59, 2016
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5EGU
| FIRST DOMAIN OF HUMAN BROMODOMAIN BRD4 IN COMPLEX WITH INHIBITOR 3-Butyl-8-(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanylmethyl)-7-ethyl-3,7-dihydropurine-2,6-dione | Descriptor: | 1,2-ETHANEDIOL, 3-butyl-8-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-7-ethyl-purine-2,6-dione, Bromodomain-containing protein 4 | Authors: | Raux, B, Rebuffet, E, Betzi, S, Priet, S, Morelli, X. | Deposit date: | 2015-10-27 | Release date: | 2016-01-20 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.21 Å) | Cite: | Exploring Selective Inhibition of the First Bromodomain of the Human Bromodomain and Extra-terminal Domain (BET) Proteins. J.Med.Chem., 59, 2016
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6TOH
| Crystal structure of human BCL6 BTB domain in complex with compound 6 | Descriptor: | 1,2-ETHANEDIOL, 2-chloranyl-4-[(1,3-dimethyl-2-oxidanylidene-benzimidazol-5-yl)amino]pyridine-3-carbonitrile, ALA-TRP-VAL-ILE-PRO-ALA, ... | Authors: | Collie, G.W, Shetty, K, Rodrigues, M.J, Le Bihan, Y.-V, van Montfort, R.L.M. | Deposit date: | 2019-12-11 | Release date: | 2020-04-22 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.58 Å) | Cite: | AchievingIn VivoTarget Depletion through the Discovery and Optimization of Benzimidazolone BCL6 Degraders. J.Med.Chem., 63, 2020
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5EZZ
| CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH (4S)-4-[3-(5-chloro-3-pyridyl)phenyl]-4-[4-(difluoromethoxy)-3-methyl-phenyl]-5H-oxazol-2-amine | Descriptor: | (4~{S})-4-[4-[bis(fluoranyl)methoxy]-3-methyl-phenyl]-4-[3-(5-chloranylpyridin-3-yl)phenyl]-5~{H}-1,3-oxazol-2-amine, Beta-secretase 1, DIMETHYL SULFOXIDE, ... | Authors: | Banner, D, Benz, J, Stihle, M, Kuglstatter, A. | Deposit date: | 2015-11-27 | Release date: | 2016-02-24 | Last modified: | 2016-05-25 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | A Real-World Perspective on Molecular Design. J.Med.Chem., 59, 2016
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5F5A
| Crystal Structure of human JMJD2D complexed with KDOAM16 | Descriptor: | 1,2-ETHANEDIOL, 2-[(furan-2-ylmethylamino)methyl]pyridine-4-carboxylic acid, Lysine-specific demethylase 4D, ... | Authors: | Krojer, T, Vollmar, M, Crawley, L, Bradley, A.R, Szykowska, A, Ruda, G.F, Yang, H, Burgess-Brown, N, Brennan, P, Bountra, C, Arrowsmith, C.H, Edwards, A, Oppermann, U, von Delft, F, Structural Genomics Consortium (SGC) | Deposit date: | 2015-12-04 | Release date: | 2015-12-16 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.41 Å) | Cite: | 8-Substituted Pyrido[3,4-d]pyrimidin-4(3H)-one Derivatives As Potent, Cell Permeable, KDM4 (JMJD2) and KDM5 (JARID1) Histone Lysine Demethylase Inhibitors. J.Med.Chem., 59, 2016
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5F00
| CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH 5-[3-[(3-chloro-8-quinolyl)amino]phenyl]-5-methyl-2,6-dihydro-1,4-oxazin-3-amine | Descriptor: | (5~{R})-5-[3-[(3-chloranylquinolin-8-yl)amino]phenyl]-5-methyl-2,6-dihydro-1,4-oxazin-3-amine, Beta-secretase 1, DIMETHYL SULFOXIDE, ... | Authors: | Banner, D, Benz, J, Stihle, M, Kuglstatter, A. | Deposit date: | 2015-11-27 | Release date: | 2016-02-24 | Last modified: | 2017-11-29 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | A Real-World Perspective on Molecular Design. J.Med.Chem., 59, 2016
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6TOI
| Crystal structure of human BCL6 BTB domain in complex with compound 11f | Descriptor: | 1,2-ETHANEDIOL, 2-chloranyl-4-[[1-methyl-3-[(3~{R})-3-oxidanylbutyl]-2-oxidanylidene-benzimidazol-5-yl]amino]pyridine-3-carbonitrile, ALA-TRP-VAL-ILE-PRO-ALA, ... | Authors: | Collie, G.W, Rodrigues, M.J, Le Bihan, Y.-V, van Montfort, R.L.M. | Deposit date: | 2019-12-11 | Release date: | 2020-04-22 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.58 Å) | Cite: | AchievingIn VivoTarget Depletion through the Discovery and Optimization of Benzimidazolone BCL6 Degraders. J.Med.Chem., 63, 2020
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6TOO
| Crystal structure of human BCL6 BTB domain in complex with compound 11a | Descriptor: | 1,2-ETHANEDIOL, 2-chloranyl-4-[[1-methyl-3-[(2~{S})-2-oxidanylbutyl]-2-oxidanylidene-benzimidazol-5-yl]amino]pyridine-3-carbonitrile, ALA-TRP-VAL-ILE-PRO-ALA, ... | Authors: | Collie, G.W, Rodrigues, M.J, Le Bihan, Y.-V, van Montfort, R.L.M. | Deposit date: | 2019-12-11 | Release date: | 2020-04-22 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.53 Å) | Cite: | AchievingIn VivoTarget Depletion through the Discovery and Optimization of Benzimidazolone BCL6 Degraders. J.Med.Chem., 63, 2020
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5EZX
| CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH {(1R,2R)-2-[(R)-2-Amino-4-(4-difluoromethoxy-phenyl)-4,5-dihydro-oxazol-4-yl]-cyclopropyl}-(5-chloro-pyridin-3-yl)-methanone | Descriptor: | Beta-secretase 1, DIMETHYL SULFOXIDE, SODIUM ION, ... | Authors: | Banner, D, Benz, J, Stihle, M, Kuglstatter, A. | Deposit date: | 2015-11-27 | Release date: | 2016-02-24 | Last modified: | 2016-05-25 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | A Real-World Perspective on Molecular Design. J.Med.Chem., 59, 2016
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6Q7A
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5F01
| CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH (1SR,2SR)-2-((R)-2-amino-5,5-difluoro-4-methyl-5,6-dihydro-4H-1,3-oxazin-4-yl)-N-(3-chloroquinolin-8-yl)cyclopropanecarboxamide | Descriptor: | (1~{R},2~{R})-2-[(4~{R})-2-azanyl-5,5-bis(fluoranyl)-4-methyl-6~{H}-1,3-oxazin-4-yl]-~{N}-(3-chloranylquinolin-8-yl)cyclopropane-1-carboxamide, ACETATE ION, Beta-secretase 1, ... | Authors: | Banner, D, Benz, J, Stihle, M, Kuglstatter, A. | Deposit date: | 2015-11-27 | Release date: | 2016-02-24 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.52 Å) | Cite: | A Real-World Perspective on Molecular Design. J.Med.Chem., 59, 2016
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6Q7H
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6Q6O
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