7U8Z
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![BU of 7u8z by Molmil](/molmil-images/mine/7u8z) | Crystal structure of Danio rerio histone deacetylase 6 catalytic domain 2 (CD2) complexed with fluorinated peptoid inhibitor | Descriptor: | 1,2-ETHANEDIOL, 4-({N-[2-(benzylamino)-2-oxoethyl]-4-(dimethylamino)benzamido}methyl)-3-fluoro-N-hydroxybenzamide, ACETATE ION, ... | Authors: | Watson, P.R, Cragin, A.D, Christianson, D.W. | Deposit date: | 2022-03-09 | Release date: | 2022-11-23 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Development of Fluorinated Peptoid-Based Histone Deacetylase (HDAC) Inhibitors for Therapy-Resistant Acute Leukemia. J.Med.Chem., 65, 2022
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5AQZ
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![BU of 5aqz by Molmil](/molmil-images/mine/5aqz) | HSP72 with adenosine-derived inhibitor | Descriptor: | 1,2-ETHANEDIOL, HEAT SHOCK 70 KDA PROTEIN 1A, SANGIVAMYCIN | Authors: | Cheeseman, M.D, Westwood, I.M, Barbeau, O, Rowlands, M.G, Jones, A.M, Jeganathan, F, Burke, R, Dobson, S.E, Workman, P, Collins, I, van Montfort, R.L.M, Jones, K. | Deposit date: | 2015-09-22 | Release date: | 2016-05-11 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Exploiting Protein Conformational Change to Optimize Adenosine-Derived Inhibitors of Hsp70. J.Med.Chem., 59, 2016
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6T5V
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![BU of 6t5v by Molmil](/molmil-images/mine/6t5v) | KRasG12C ligand complex | Descriptor: | 1-[4-[6-chloranyl-7-(5-methyl-1~{H}-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]propan-1-one, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | Authors: | Phillips, C. | Deposit date: | 2019-10-17 | Release date: | 2020-02-19 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.31 Å) | Cite: | Structure-Based Design and Pharmacokinetic Optimization of Covalent Allosteric Inhibitors of the Mutant GTPase KRASG12C. J.Med.Chem., 63, 2020
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7LRL
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![BU of 7lrl by Molmil](/molmil-images/mine/7lrl) | Co-complex CYP46A1 with 7742 (Soticlestat/TAK-935)) | Descriptor: | Cholesterol 24-hydroxylase, PROTOPORPHYRIN IX CONTAINING FE, [4-oxidanyl-4-(phenylmethyl)piperidin-1-yl]-(2-pyridin-4-ylpyridin-3-yl)methanone | Authors: | Lane, W, Yano, J. | Deposit date: | 2021-02-16 | Release date: | 2021-08-25 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.995 Å) | Cite: | Discovery of Soticlestat, a Potent and Selective Inhibitor for Cholesterol 24-Hydroxylase (CH24H). J.Med.Chem., 64, 2021
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7LS4
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![BU of 7ls4 by Molmil](/molmil-images/mine/7ls4) | Co-complex CYP46A1 with 9129 (1b) | Descriptor: | Cholesterol 24-hydroxylase, PROTOPORPHYRIN IX CONTAINING FE, [5,5-dimethyl-3-(2-methylphenyl)-4~{H}-pyrazol-1-yl]-pyridin-4-yl-methanone | Authors: | Lane, W, Yano, J. | Deposit date: | 2021-02-17 | Release date: | 2021-08-25 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Discovery of Soticlestat, a Potent and Selective Inhibitor for Cholesterol 24-Hydroxylase (CH24H). J.Med.Chem., 64, 2021
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6RJ6
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![BU of 6rj6 by Molmil](/molmil-images/mine/6rj6) | Crystal structure of PHGDH in complex with BI-4924 | Descriptor: | 2-[4-[(1~{S})-1-[[4,5-bis(chloranyl)-1,6-dimethyl-indol-2-yl]carbonylamino]-2-oxidanyl-ethyl]phenyl]sulfonylethanoic acid, D-3-phosphoglycerate dehydrogenase | Authors: | Bader, G, Wolkerstorfer, B, Zoephel, A. | Deposit date: | 2019-04-26 | Release date: | 2019-08-07 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.984 Å) | Cite: | Intracellular Trapping of the Selective Phosphoglycerate Dehydrogenase (PHGDH) InhibitorBI-4924Disrupts Serine Biosynthesis. J.Med.Chem., 62, 2019
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5ICM
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![BU of 5icm by Molmil](/molmil-images/mine/5icm) | 17beta-hydroxysteroid dehydrogenase type 14 in complex with a non-steroidal inhibitor | Descriptor: | 17-beta-hydroxysteroid dehydrogenase 14, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, SODIUM ION, ... | Authors: | Bertoletti, N, Braun, F, Marchais-Oberwinkler, S, Heine, A, Klebe, G. | Deposit date: | 2016-02-23 | Release date: | 2016-07-13 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.68 Å) | Cite: | New Insights into Human 17 beta-Hydroxysteroid Dehydrogenase Type 14: First Crystal Structures in Complex with a Steroidal Ligand and with a Potent Nonsteroidal Inhibitor. J.Med.Chem., 59, 2016
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7RTQ
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![BU of 7rtq by Molmil](/molmil-images/mine/7rtq) | Sterol 14alpha demethylase (CYP51) from Naegleria fowleri in complex with an inhibitor R)-N-(1-(3,4'-difluorobiphenyl-4-yl)-2-(1H-imidazol-1-yl)ethyl)-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide | Descriptor: | N-[(1R)-2-(1H-imidazol-1-yl)-1-(3,4',5-trifluoro[1,1'-biphenyl]-4-yl)ethyl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide, PROTOPORPHYRIN IX CONTAINING FE, Protein CYP51 | Authors: | Lepesheva, G.I, Hargrove, T.Y, Wawrzak, Z. | Deposit date: | 2021-08-13 | Release date: | 2021-11-24 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.11 Å) | Cite: | Relaxed Substrate Requirements of Sterol 14 alpha-Demethylase from Naegleria fowleri Are Accompanied by Resistance to Inhibition. J.Med.Chem., 64, 2021
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5OD7
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![BU of 5od7 by Molmil](/molmil-images/mine/5od7) | Hsp90 inhibitor desolvation as a rationale to steer on-rates and impact residence time | Descriptor: | Heat shock protein HSP 90-alpha, [2-azanyl-6-[2-(4-methylpiperazin-1-yl)sulfonylphenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone | Authors: | Schuetz, D.A, Richter, L, Amaral, M, Grandits, M, Musil, D, Graedler, U, Buchstaller, H.-P, Eggenweiler, H.-M, Frech, M, Ecker, G.F, Lehmann, M. | Deposit date: | 2017-07-04 | Release date: | 2018-11-21 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Ligand Desolvation Steers On-Rate and Impacts Drug Residence Time of Heat Shock Protein 90 (Hsp90) Inhibitors. J.Med.Chem., 61, 2018
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8A9T
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![BU of 8a9t by Molmil](/molmil-images/mine/8a9t) | Tubulin-[1,2]oxazoloisoindole-1 complex | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, GUANOSINE-5'-DIPHOSPHATE, ... | Authors: | Prota, A.E, Abel, A.-C, Steinmetz, M.O, Barraja, P, Montalbano, A, Spano, V. | Deposit date: | 2022-06-29 | Release date: | 2022-11-09 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.304 Å) | Cite: | Development of [1,2]oxazoloisoindoles tubulin polymerization inhibitors: Further chemical modifications and potential therapeutic effects against lymphomas. Eur.J.Med.Chem., 243, 2022
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8A9Z
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![BU of 8a9z by Molmil](/molmil-images/mine/8a9z) | Tubulin-[1,2]oxazoloisoindole-2e complex | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 7-[(3,5-dimethoxyphenyl)methyl]pyrrolo[3,4-g][1,2]benzoxazole, CALCIUM ION, ... | Authors: | Prota, A.E, Abel, A.-C, Steinmetz, M.O, Barraja, P, Montalbano, A, Spano, V. | Deposit date: | 2022-06-29 | Release date: | 2022-11-09 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.294 Å) | Cite: | Development of [1,2]oxazoloisoindoles tubulin polymerization inhibitors: Further chemical modifications and potential therapeutic effects against lymphomas. Eur.J.Med.Chem., 243, 2022
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7DYV
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![BU of 7dyv by Molmil](/molmil-images/mine/7dyv) | Human JMJD5 in complex with MN and 5-(benzylamino)pyridine-2,4-dicarboxylic acid. | Descriptor: | 5-(benzylamino)pyridine-2,4-dicarboxylic acid, Bifunctional peptidase and arginyl-hydroxylase JMJD5, MANGANESE (II) ION | Authors: | Nakashima, Y, Brewitz, L, Schofield, C.J. | Deposit date: | 2021-01-23 | Release date: | 2022-02-02 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.92 Å) | Cite: | 5-Substituted Pyridine-2,4-dicarboxylate Derivatives Have Potential for Selective Inhibition of Human Jumonji-C Domain-Containing Protein 5. J.Med.Chem., 66, 2023
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7DYW
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![BU of 7dyw by Molmil](/molmil-images/mine/7dyw) | Human JMJD5 in complex with MN and 5-((2-methoxybenzyl)amino)pyridine-2,4-dicarboxylic acid. | Descriptor: | 5-((2-methoxybenzyl)amino)pyridine-2,4-dicarboxylic acid, Bifunctional peptidase and arginyl-hydroxylase JMJD5, MANGANESE (II) ION | Authors: | Nakashima, Y, Brewitz, L, Schofield, C.J. | Deposit date: | 2021-01-23 | Release date: | 2022-02-02 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (2.13 Å) | Cite: | 5-Substituted Pyridine-2,4-dicarboxylate Derivatives Have Potential for Selective Inhibition of Human Jumonji-C Domain-Containing Protein 5. J.Med.Chem., 66, 2023
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7DYT
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![BU of 7dyt by Molmil](/molmil-images/mine/7dyt) | Human JMJD5 in complex with MN and 5-((4-methoxybenzyl)amino)pyridine-2,4-dicarboxylic acid. | Descriptor: | 5-((4-methoxybenzyl)amino)pyridine-2,4-dicarboxylic acid, Bifunctional peptidase and arginyl-hydroxylase JMJD5, MANGANESE (II) ION | Authors: | Nakashima, Y, Brewitz, L, Schofield, C.J. | Deposit date: | 2021-01-23 | Release date: | 2022-02-02 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.62 Å) | Cite: | 5-Substituted Pyridine-2,4-dicarboxylate Derivatives Have Potential for Selective Inhibition of Human Jumonji-C Domain-Containing Protein 5. J.Med.Chem., 66, 2023
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7DYX
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![BU of 7dyx by Molmil](/molmil-images/mine/7dyx) | Human JMJD5 in complex with MN and 5-((2-cyclopropylbenzyl)amino)pyridine-2,4-dicarboxylic acid. | Descriptor: | 5-((2-cyclopropylbenzyl)amino)pyridine-2,4-dicarboxylic acid, Bifunctional peptidase and arginyl-hydroxylase JMJD5, MANGANESE (II) ION | Authors: | Nakashima, Y, Brewitz, L, Schofield, C.J. | Deposit date: | 2021-01-23 | Release date: | 2022-02-02 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (2.27 Å) | Cite: | 5-Substituted Pyridine-2,4-dicarboxylate Derivatives Have Potential for Selective Inhibition of Human Jumonji-C Domain-Containing Protein 5. J.Med.Chem., 66, 2023
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7DYU
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![BU of 7dyu by Molmil](/molmil-images/mine/7dyu) | Human JMJD5 in complex with MN and 5-((4-phenylbutyl)amino)pyridine-2,4-dicarboxylic acid. | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5-(4-phenylbutylamino)pyridine-2,4-dicarboxylic acid, Bifunctional peptidase and arginyl-hydroxylase JMJD5, ... | Authors: | Nakashima, Y, Brewitz, L, Schofield, C.J. | Deposit date: | 2021-01-23 | Release date: | 2022-02-02 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | 5-Substituted Pyridine-2,4-dicarboxylate Derivatives Have Potential for Selective Inhibition of Human Jumonji-C Domain-Containing Protein 5. J.Med.Chem., 66, 2023
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6RIH
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![BU of 6rih by Molmil](/molmil-images/mine/6rih) | Crystal structure of PHGDH in complex with compound 9 | Descriptor: | D-3-phosphoglycerate dehydrogenase, SULFATE ION, ~{N}-cyclopropyl-2-methyl-5-phenyl-pyrazole-3-carboxamide | Authors: | Bader, G, Wolkerstorfer, B, Zoephel, A. | Deposit date: | 2019-04-24 | Release date: | 2019-08-07 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Intracellular Trapping of the Selective Phosphoglycerate Dehydrogenase (PHGDH) InhibitorBI-4924Disrupts Serine Biosynthesis. J.Med.Chem., 62, 2019
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6RJ2
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![BU of 6rj2 by Molmil](/molmil-images/mine/6rj2) | Crystal structure of PHGDH in complex with compound 40 | Descriptor: | D-3-phosphoglycerate dehydrogenase, SULFATE ION, ~{N}-[(1~{R})-1-[4-(ethanoylsulfamoyl)phenyl]ethyl]-2-methyl-5-phenyl-pyrazole-3-carboxamide | Authors: | Bader, G, Wolkerstorfer, B, Zoephel, A. | Deposit date: | 2019-04-26 | Release date: | 2019-08-07 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Intracellular Trapping of the Selective Phosphoglycerate Dehydrogenase (PHGDH) InhibitorBI-4924Disrupts Serine Biosynthesis. J.Med.Chem., 62, 2019
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6T2W
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![BU of 6t2w by Molmil](/molmil-images/mine/6t2w) | Crystal structure of the CSF1R kinase domain with a dihydropurinone inhibitor (compound 4) | Descriptor: | 2-[(4-methoxy-2-methyl-phenyl)amino]-7-methyl-9-(4-oxidanylcyclohexyl)purin-8-one, Macrophage colony-stimulating factor 1 receptor, SULFATE ION | Authors: | Schimpl, M, Goldberg, F.W, Finlay, M.R.V, Ting, A.K.T, Beattie, D, Lamont, G.M, Fallan, C, Wrigley, G.L, Howard, M.R, Williamson, B, Davies, B.R, Cadogan, E.B, Ramos-Montoya, A, Dean, E. | Deposit date: | 2019-10-09 | Release date: | 2020-01-01 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | The Discovery of 7-Methyl-2-[(7-methyl[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-9-(tetrahydro-2H-pyran-4-yl)-7,9-dihydro-8H-purin-8-one (AZD7648), a Potent and Selective DNA-Dependent Protein Kinase (DNA-PK) Inhibitor. J.Med.Chem., 63, 2020
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7E18
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![BU of 7e18 by Molmil](/molmil-images/mine/7e18) | Crystal structure of SAR-CoV-2 3CL protease complex with inhibitor YH-53 | Descriptor: | 1,2-ETHANEDIOL, N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxidanylidene-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]-4-methoxy-1H-indole-2-carboxamide, Replicase polyprotein 1ab | Authors: | Senda, M, Konno, S, Hayashi, Y, Senda, T. | Deposit date: | 2021-02-01 | Release date: | 2021-06-23 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | 3CL Protease Inhibitors with an Electrophilic Arylketone Moiety as Anti-SARS-CoV-2 Agents. J.Med.Chem., 65, 2022
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7E19
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![BU of 7e19 by Molmil](/molmil-images/mine/7e19) | Crystal structure of SAR-CoV-2 3CL protease complex with inhibitor SH-5 | Descriptor: | (phenylmethyl) N-[(2S)-1-[[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxidanylidene-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]carbamate, 3C-like proteinase | Authors: | Senda, M, Konno, S, Hayashi, Y, Senda, T. | Deposit date: | 2021-02-01 | Release date: | 2021-06-23 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | 3CL Protease Inhibitors with an Electrophilic Arylketone Moiety as Anti-SARS-CoV-2 Agents. J.Med.Chem., 65, 2022
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7KRY
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![BU of 7kry by Molmil](/molmil-images/mine/7kry) | Co-crystal structure of alpha glucosidase with compound 11 | Descriptor: | (1S,2S,3R,4S,5S)-5-({6-[(4-azido-2-nitrophenyl)amino]hexyl}amino)-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol, 1,2-ETHANEDIOL, CALCIUM ION, ... | Authors: | Karade, S.S, Mariuzza, R.A. | Deposit date: | 2020-11-20 | Release date: | 2021-12-01 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | N-Substituted Valiolamine Derivatives as Potent Inhibitors of Endoplasmic Reticulum alpha-Glucosidases I and II with Antiviral Activity. J.Med.Chem., 64, 2021
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1JH1
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![BU of 1jh1 by Molmil](/molmil-images/mine/1jh1) | Crystal Structure of MMP-8 complexed with a 6H-1,3,4-thiadiazine derived inhibitor | Descriptor: | BUT-3-ENYL-[5-(4-CHLORO-PHENYL)-3,6-DIHYDRO-[1,3,4]THIADIAZIN-2-YLIDENE]-AMINE, CALCIUM ION, Matrix Metalloproteinase 8, ... | Authors: | Schroder, J, Henke, A, Wenzel, H, Brandstetter, H, Stammler, H.G, Stammler, A, Pfeiffer, W.D, Tschesche, H. | Deposit date: | 2001-06-27 | Release date: | 2001-12-27 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Structure-based design and synthesis of potent matrix metalloproteinase inhibitors derived from a 6H-1,3,4-thiadiazine scaffold. J.Med.Chem., 44, 2001
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5DXU
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![BU of 5dxu by Molmil](/molmil-images/mine/5dxu) | p110delta/p85alpha with GDC-0326 | Descriptor: | (2S)-2-({2-[1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}oxy)propanamide, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | Authors: | Heffron, T.P, Heald, R.A, Ndubaku, C, Wei, B.Q, Augustin, M, Do, S, Edgar, K, Eigenbrot, C, Friedman, L, Gancia, E, Jackson, P.S, Jones, G, Kolesnikov, A, Lee, L.B, Lesnick, J.D, Lewis, C, McLean, N, Mortle, M, Nonomiya, J, Pang, J, Price, S, Prior, W.W, Salphati, L, Sideris, S, Staben, S.T, Steinbacher, S, Tsui, V, Wallin, J, Sampath, D, Olivero, A. | Deposit date: | 2015-09-23 | Release date: | 2016-01-27 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.64 Å) | Cite: | The Rational Design of Selective Benzoxazepin Inhibitors of the alpha-Isoform of Phosphoinositide 3-Kinase Culminating in the Identification of (S)-2-((2-(1-Isopropyl-1H-1,2,4-triazol-5-yl)-5,6-dihydrobenzo[f]imidazo[1,2-d][1,4]oxazepin-9-yl)oxy)propanamide (GDC-0326). J.Med.Chem., 59, 2016
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6HVB
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![BU of 6hvb by Molmil](/molmil-images/mine/6hvb) | NMR structure of Urotensin Peptide Asp-c[Cys-Phe-(N-Me)Trp-Lys-Tyr-Cys]-Val in SDS solution | Descriptor: | Urotensin-2 | Authors: | Brancaccio, D, Carotenuto, A, Merlino, F, Billard, E, Yousif, A.M, Di Maro, S, Abate, L, Bellavita, R, D'Emmanuele di Villa Bianca, R, Santicioli, P, Marinelli, L, Novellino, E, Hebert, T.E, Lubell, W.D, Chatenet, D, Grieco, P. | Deposit date: | 2018-10-10 | Release date: | 2019-01-16 | Last modified: | 2023-06-14 | Method: | SOLUTION NMR | Cite: | Functional Selectivity Revealed by N-Methylation Scanning of Human Urotensin II and Related Peptides. J.Med.Chem., 62, 2019
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