6E5B
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![BU of 6e5b by Molmil](/molmil-images/mine/6e5b) | Human Immunoproteasome 20S particle in complex with compound 1 | Descriptor: | Proteasome subunit alpha type-1, Proteasome subunit alpha type-2, Proteasome subunit alpha type-3, ... | Authors: | Steinbacher, S, Augustin, M, Blaesse, M, Harris, S.F. | Deposit date: | 2018-07-19 | Release date: | 2019-09-11 | Method: | X-RAY DIFFRACTION (2.77 Å) | Cite: | Design and Evaluation of Highly Selective Human Immunoproteasome Inhibitors Reveal a Compensatory Process That Preserves Immune Cell Viability. J.Med.Chem., 62, 2019
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5II1
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![BU of 5ii1 by Molmil](/molmil-images/mine/5ii1) | Crystal Structure of the fifth bromodomain of human polybromo (PB1) in complex with 1-methylisochromeno[3,4-c]pyrazol-5(3H)-one | Descriptor: | 1-methyl[2]benzopyrano[3,4-c]pyrazol-5(3H)-one, Protein polybromo-1 | Authors: | Filippakopoulos, P, Picaud, S, Felletar, I, Myrianthopoulos, V, Mikros, E, von Delft, F, Edwards, A.M, Arrowsmith, C.H, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2016-03-01 | Release date: | 2016-06-29 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.02 Å) | Cite: | Discovery and Optimization of a Selective Ligand for the Switch/Sucrose Nonfermenting-Related Bromodomains of Polybromo Protein-1 by the Use of Virtual Screening and Hydration Analysis. J.Med.Chem., 59, 2016
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5II2
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![BU of 5ii2 by Molmil](/molmil-images/mine/5ii2) | Crystal Structure of the fifth bromodomain of human polybromo (PB1) in complex with 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one | Descriptor: | 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one, CITRIC ACID, POTASSIUM ION, ... | Authors: | Filippakopoulos, P, Picaud, S, Felletar, I, von Delft, F, Edwards, A.M, Arrowsmith, C.H, Bountra, C, Knapp, S. | Deposit date: | 2016-03-01 | Release date: | 2016-06-29 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Discovery and Optimization of a Selective Ligand for the Switch/Sucrose Nonfermenting-Related Bromodomains of Polybromo Protein-1 by the Use of Virtual Screening and Hydration Analysis. J.Med.Chem., 59, 2016
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6GG8
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![BU of 6gg8 by Molmil](/molmil-images/mine/6gg8) | Mineralocorticoid receptor in complex with (s)-13 | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, Mineralocorticoid receptor, Nuclear receptor coactivator 1, ... | Authors: | Edman, K, Aagaard, A, Tangefjord, S. | Deposit date: | 2018-05-03 | Release date: | 2019-01-09 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Identification of Mineralocorticoid Receptor Modulators with Low Impact on Electrolyte Homeostasis but Maintained Organ Protection. J.Med.Chem., 62, 2019
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6GEV
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![BU of 6gev by Molmil](/molmil-images/mine/6gev) | Mineralocorticoid receptor in complex with (s)-13 | Descriptor: | 6-[[(3~{S})-7-fluoranyl-3-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazin-4-yl]carbonyl]-4~{H}-1,4-benzoxazin-3-one, GLYCEROL, Mineralocorticoid receptor, ... | Authors: | Edman, K, Aagaard, A, Tangefjord, S. | Deposit date: | 2018-04-27 | Release date: | 2019-01-09 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (1.54 Å) | Cite: | Identification of Mineralocorticoid Receptor Modulators with Low Impact on Electrolyte Homeostasis but Maintained Organ Protection. J.Med.Chem., 62, 2019
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6GGG
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![BU of 6ggg by Molmil](/molmil-images/mine/6ggg) | Mineralocorticoid receptor in complex with (s)-13 | Descriptor: | 2-[(3~{S})-7-fluoranyl-6-(2-methylpropyl)-4-[(3-oxidanylidene-4~{H}-1,4-benzoxazin-6-yl)carbonyl]-2,3-dihydro-1,4-benzoxazin-3-yl]-~{N}-methyl-ethanamide, CHLORIDE ION, Mineralocorticoid receptor, ... | Authors: | Edman, K, Aagaard, A, Tangefjord, S. | Deposit date: | 2018-05-03 | Release date: | 2019-01-09 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.71 Å) | Cite: | Identification of Mineralocorticoid Receptor Modulators with Low Impact on Electrolyte Homeostasis but Maintained Organ Protection. J.Med.Chem., 62, 2019
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8PF3
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![BU of 8pf3 by Molmil](/molmil-images/mine/8pf3) | Crystal structure of Trypanosoma brucei trypanothione reductase in complex with 1-(3,4-dichlorobenzyl)-4-(((5-((4-fluorophenethyl)carbamoyl)furan-2-yl)methyl)(4-fluorophenyl)carbamoyl)-1-(3-phenylpropyl)piperazin-1-ium | Descriptor: | 4-[(3,4-dichlorophenyl)methyl]-~{N}-(4-fluorophenyl)-~{N}-[[5-[2-(4-fluorophenyl)ethylcarbamoyl]furan-2-yl]methyl]-4-(3-phenylpropyl)-1,4$l^{4}-diazinane-1-carboxamide, DI(HYDROXYETHYL)ETHER, FLAVIN-ADENINE DINUCLEOTIDE, ... | Authors: | Exertier, C, Ilari, A, Fiorillo, A, Antonelli, L. | Deposit date: | 2023-06-15 | Release date: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Fragment Merging, Growing, and Linking Identify New Trypanothione Reductase Inhibitors for Leishmaniasis. J.Med.Chem., 67, 2024
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8PF4
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![BU of 8pf4 by Molmil](/molmil-images/mine/8pf4) | Crystal structure of Trypanosoma brucei trypanothione reductase in complex with 4-(((5-((4-fluorophenethyl)carbamoyl)furan-2-yl)methyl)(4-fluorophenyl)carbamoyl)-1-methyl-1-(3-phenylpropyl)piperazin-1-ium | Descriptor: | DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, FLAVIN-ADENINE DINUCLEOTIDE, ... | Authors: | Exertier, C, Ilari, A, Fiorillo, A, Antonelli, L. | Deposit date: | 2023-06-15 | Release date: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.84 Å) | Cite: | Fragment Merging, Growing, and Linking Identify New Trypanothione Reductase Inhibitors for Leishmaniasis. J.Med.Chem., 67, 2024
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5ANV
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![BU of 5anv by Molmil](/molmil-images/mine/5anv) | MTH1 in complex with compound 15 | Descriptor: | 4-(4-CHLORO-2-FLUORO-ANILINO)-6,7-DIMETHOXY-N-METHYL-QUINOLINE-3-CARBOXAMIDE, 7,8-DIHYDRO-8-OXOGUANINE TRIPHOSPHATASE | Authors: | Read, J.A, Breed, J. | Deposit date: | 2015-09-08 | Release date: | 2016-03-02 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.16 Å) | Cite: | Potent and Selective Inhibitors of Mth1 Probe its Role in Cancer Cell Survival. J.Med.Chem., 59, 2016
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8PF5
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![BU of 8pf5 by Molmil](/molmil-images/mine/8pf5) | Crystal structure of Trypanosoma brucei trypanothione reductase in complex with 1-(3,4-dichlorobenzyl)-4-(((5-((4-fluorophenethyl)carbamoyl)furan-2-yl)methyl)carbamoyl)-1-(3-phenylpropyl)piperazin-1-ium | Descriptor: | 4-[(3,4-dichlorophenyl)methyl]-~{N}-[[5-[2-(4-fluorophenyl)ethylcarbamoyl]furan-2-yl]methyl]-4-(3-phenylpropyl)-1,4$l^{4}-diazinane-1-carboxamide, DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, ... | Authors: | Exertier, C, Antonelli, L, Fiorillo, A, Ilari, A. | Deposit date: | 2023-06-15 | Release date: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.42 Å) | Cite: | Fragment Merging, Growing, and Linking Identify New Trypanothione Reductase Inhibitors for Leishmaniasis. J.Med.Chem., 67, 2024
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8OR1
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![BU of 8or1 by Molmil](/molmil-images/mine/8or1) | Co-crystal strucutre of PD-L1 with low molecular weight inhibitor | Descriptor: | 5-[[5-[[2-chloranyl-3-(2-fluorophenyl)phenyl]methoxy]-2-[(~{E})-2-hydroxyethyliminomethyl]phenoxy]methyl]pyridine-3-carbonitrile, Programmed cell death 1 ligand 1 | Authors: | Zhang, H, Zhou, S, Wu, C, Zhu, M, Yu, Q, Wang, X, Awadasseid, A, Plewka, J, Magiera-Mularz, K, Wu, Y, Zhang, W. | Deposit date: | 2023-04-12 | Release date: | 2023-08-02 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (3.5 Å) | Cite: | Design, Synthesis, and Antitumor Activity Evaluation of 2-Arylmethoxy-4-(2,2'-dihalogen-substituted biphenyl-3-ylmethoxy) Benzylamine Derivatives as Potent PD-1/PD-L1 Inhibitors. J.Med.Chem., 66, 2023
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6T0M
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![BU of 6t0m by Molmil](/molmil-images/mine/6t0m) | Cationic Trypsin in Complex with a D-Phe-Pro-diaminopyridine derivative | Descriptor: | (2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[[2,6-bis(azanyl)pyridin-4-yl]methyl]pyrrolidine-2-carboxamide, CALCIUM ION, Cationic trypsin, ... | Authors: | Ngo, K, Heine, A, Klebe, G. | Deposit date: | 2019-10-03 | Release date: | 2020-05-13 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.51 Å) | Cite: | Protein-Induced Change in Ligand Protonation during Trypsin and Thrombin Binding: Hint on Differences in Selectivity Determinants of Both Proteins? J.Med.Chem., 63, 2020
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6SY3
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![BU of 6sy3 by Molmil](/molmil-images/mine/6sy3) | Cationic Trypsin in Complex with a D-DiPhe-Pro-pyridine derivative | Descriptor: | (2~{S})-1-[(2~{R})-2-azanyl-3,3-diphenyl-propanoyl]-~{N}-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide, CALCIUM ION, Cationic Trypsin, ... | Authors: | Ngo, K, Heine, A, Klebe, G. | Deposit date: | 2019-09-27 | Release date: | 2020-05-13 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (0.95 Å) | Cite: | Protein-Induced Change in Ligand Protonation during Trypsin and Thrombin Binding: Hint on Differences in Selectivity Determinants of Both Proteins? J.Med.Chem., 63, 2020
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6T0P
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![BU of 6t0p by Molmil](/molmil-images/mine/6t0p) | Cationic Trypsin in Complex with a D-Phe-Pro-2-aminopyridine derivative | Descriptor: | (2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(2-azanylpyridin-4-yl)methyl]pyrrolidine-2-carboxamide, CALCIUM ION, Cationic Trypsin, ... | Authors: | Ngo, K, Heine, A, Klebe, G. | Deposit date: | 2019-10-03 | Release date: | 2020-05-13 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.19 Å) | Cite: | Protein-Induced Change in Ligand Protonation during Trypsin and Thrombin Binding: Hint on Differences in Selectivity Determinants of Both Proteins? J.Med.Chem., 63, 2020
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5DIT
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![BU of 5dit by Molmil](/molmil-images/mine/5dit) | The Fk1 domain of FKBP51 in complex with the new synthetic ligand (1R)-3-(3,4-dimethoxyphenyl)-1-f3-[2-(morpholin-4-yl)ethoxy]phenylgpropyl(2S)-1-[(2S,3R)-2-cyclohexyl-3-hydroxybutanoyl]piperidine-2-carboxylate | Descriptor: | (1R)-3-(3,4-dimethoxyphenyl)-1-{3-[2-(morpholin-4-yl)ethoxy]phenyl}propyl (2S)-1-[(2S,3R)-2-cyclohexyl-3-hydroxybutanoyl]piperidine-2-carboxylate, Peptidyl-prolyl cis-trans isomerase FKBP5 | Authors: | Feng, X, Sippel, C, Bracher, A, Hausch, F. | Deposit date: | 2015-09-01 | Release date: | 2015-10-14 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Structure-Affinity Relationship Analysis of Selective FKBP51 Ligands. J.Med.Chem., 58, 2015
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7LVI
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![BU of 7lvi by Molmil](/molmil-images/mine/7lvi) | CRYSTAL STRUCTURE OF AP2 ASSOCIATED KINASE 1 ISOFORM 1 COMPLEXED WITH LIGAND (2R)-2-AMINO-N-[3-METHOXY-4- (1,3-OXAZOL-5-YL)PHENYL]-4-METHYLPENTANAMIDE | Descriptor: | (2R,3R)-N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-3-(propan-2-yl)piperidine-2-carboxamide, 5-[(4-aminopiperidin-1-yl)methyl]-N-{3-[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]phenyl}pyrrolo[2,1-f][1,2,4]triazin-4-amine, AP2-associated protein kinase 1, ... | Authors: | Muckelbauer, J.K. | Deposit date: | 2021-02-25 | Release date: | 2021-07-28 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Discovery, Structure-Activity Relationships, and In Vivo Evaluation of Novel Aryl Amides as Brain Penetrant Adaptor Protein 2-Associated Kinase 1 (AAK1) Inhibitors for the Treatment of Neuropathic Pain. J.Med.Chem., 64, 2021
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6MVP
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![BU of 6mvp by Molmil](/molmil-images/mine/6mvp) | HCV NS5B 1b N316 bound to Compound 18 | Descriptor: | (4-{[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl](methylsulfonyl)amino}phenyl)boronic acid, Genome polyprotein | Authors: | Williams, S.P, Kahler, K, Price, D.J, Peat, A.J. | Deposit date: | 2018-10-26 | Release date: | 2019-09-04 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Design of N-Benzoxaborole Benzofuran GSK8175-Optimization of Human Pharmacokinetics Inspired by Metabolites of a Failed Clinical HCV Inhibitor. J.Med.Chem., 62, 2019
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7LVH
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![BU of 7lvh by Molmil](/molmil-images/mine/7lvh) | CRYSTAL STRUCTURE OF AP2 ASSOCIATED KINASE 1 ISOFORM 1 COMPLEXED WITH LIGAND N-[3-METHOXY-4-(1,3-OXAZOL-5-YL)PHENYL]-3-(PROPAN-2-YL)PIPERIDINE-2-CARBOXAMIDE | Descriptor: | 5-[(4-aminopiperidin-1-yl)methyl]-N-{3-[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]phenyl}pyrrolo[2,1-f][1,2,4]triazin-4-amine, AP2-associated protein kinase 1, N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-D-leucinamide, ... | Authors: | Muckelbauer, J.K. | Deposit date: | 2021-02-25 | Release date: | 2021-07-28 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Discovery, Structure-Activity Relationships, and In Vivo Evaluation of Novel Aryl Amides as Brain Penetrant Adaptor Protein 2-Associated Kinase 1 (AAK1) Inhibitors for the Treatment of Neuropathic Pain. J.Med.Chem., 64, 2021
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6T5W
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![BU of 6t5w by Molmil](/molmil-images/mine/6t5w) | Cationic Trypsin in Complex with a D-Phe-Pro-p-aminopyridine Derivative (cocrystallizaton at 291 K) | Descriptor: | (2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(6-azanylpyridin-3-yl)methyl]pyrrolidine-2-carboxamide, CALCIUM ION, Cationic Trypsin, ... | Authors: | Ngo, K, Heine, A, Klebe, G. | Deposit date: | 2019-10-17 | Release date: | 2020-05-13 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.13 Å) | Cite: | Protein-Induced Change in Ligand Protonation during Trypsin and Thrombin Binding: Hint on Differences in Selectivity Determinants of Both Proteins? J.Med.Chem., 63, 2020
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5R93
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![BU of 5r93 by Molmil](/molmil-images/mine/5r93) | |
5R9K
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![BU of 5r9k by Molmil](/molmil-images/mine/5r9k) | |
5RA2
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![BU of 5ra2 by Molmil](/molmil-images/mine/5ra2) | |
5R8V
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![BU of 5r8v by Molmil](/molmil-images/mine/5r8v) | |
5R9A
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![BU of 5r9a by Molmil](/molmil-images/mine/5r9a) | |
5R9Q
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![BU of 5r9q by Molmil](/molmil-images/mine/5r9q) | |