6ELO
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6EY9
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6EY8
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![BU of 6ey8 by Molmil](/molmil-images/mine/6ey8) | Estimation of relative drug-target residence times by random acceleration molecular dynamics simulation | Descriptor: | DIMETHYL SULFOXIDE, Heat shock protein HSP 90-alpha, SULFATE ION, ... | Authors: | Musil, D, Lehmann, M, Buchstaller, H.-P. | Deposit date: | 2017-11-11 | Release date: | 2018-05-30 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.16 Å) | Cite: | Estimation of Drug-Target Residence Times by tau-Random Acceleration Molecular Dynamics Simulations. J Chem Theory Comput, 14, 2018
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6EYA
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6EYB
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6F1N
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![BU of 6f1n by Molmil](/molmil-images/mine/6f1n) | Estimation of relative drug-target residence times by random acceleration molecular dynamics simulation | Descriptor: | 4-[5-[2-aminocarbonyl-3,6-bis(azanyl)-5-cyano-thieno[2,3-b]pyridin-4-yl]-2-methoxy-phenoxy]butanoic acid, Heat shock protein HSP 90-alpha, SULFATE ION | Authors: | Musil, D, Lehmann, M, Eggenweiler, H.-M. | Deposit date: | 2017-11-22 | Release date: | 2018-05-30 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.09 Å) | Cite: | Estimation of Drug-Target Residence Times by tau-Random Acceleration Molecular Dynamics Simulations. J Chem Theory Comput, 14, 2018
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6FCJ
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1SER
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![BU of 1ser by Molmil](/molmil-images/mine/1ser) | THE 2.9 ANGSTROMS CRYSTAL STRUCTURE OF T. THERMOPHILUS SERYL-TRNA SYNTHETASE COMPLEXED WITH TRNA SER | Descriptor: | PROTEIN (SERYL-TRNA SYNTHETASE (E.C.6.1.1.11)), TRNASER | Authors: | Biou, S, Cusack, V, Yaremchuk, A, Tukalo, M. | Deposit date: | 1994-02-21 | Release date: | 1994-04-30 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | The 2.9 A crystal structure of T. thermophilus seryl-tRNA synthetase complexed with tRNA(Ser). Science, 263, 1994
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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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5LYW
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![BU of 5lyw by Molmil](/molmil-images/mine/5lyw) | CRYSTAL STRUCTURE OF HUMAN METHIONINE AMINOPEPTIDASE-2 IN COMPLEX; WITH AN INHIBITOR 6-((R)-2-o-Tolyloxymethyl-pyrrolidin-1-yl)-9H-purine | Descriptor: | 6-[(2~{R})-2-[(2-methylphenoxy)methyl]pyrrolidin-1-yl]-7~{H}-purine, MANGANESE (II) ION, Methionine aminopeptidase 2 | Authors: | Musil, D, Heinrich, T, Knoechel, T, Lehmann, M. | Deposit date: | 2016-09-28 | Release date: | 2017-08-16 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.69 Å) | Cite: | Novel reversible methionine aminopeptidase-2 (MetAP-2) inhibitors based on purine and related bicyclic templates. Bioorg. Med. Chem. Lett., 27, 2017
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5LYX
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![BU of 5lyx by Molmil](/molmil-images/mine/5lyx) | CRYSTAL STRUCTURE OF HUMAN METHIONINE AMINOPEPTIDASE-2 IN COMPLEX; WITH AN INHIBITOR 5-((R)-1-[1,2,4]Triazolo[1,5-a]pyrimidin-7-yl-pyrrolidin-2-ylmethoxy)-isoquinoline | Descriptor: | 5-[[(2~{R})-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]isoquinoline, MANGANESE (II) ION, Methionine aminopeptidase 2 | Authors: | Musil, D, Heinrich, T, Lehmann, M. | Deposit date: | 2016-09-29 | Release date: | 2017-08-16 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Novel reversible methionine aminopeptidase-2 (MetAP-2) inhibitors based on purine and related bicyclic templates. Bioorg. Med. Chem. Lett., 27, 2017
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8BDO
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![BU of 8bdo by Molmil](/molmil-images/mine/8bdo) | VCB in complex with compound 21 | Descriptor: | (2~{S},4~{R})-1-[(2~{R})-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-~{N}-[4-(4-methyl-1,3-thiazol-5-yl)phenoxy]-4-oxidanyl-pyrrolidine-2-carboxamide, Elongin-B, Elongin-C, ... | Authors: | Sorrell, F.J, Mueller, J.E, Lehmann, M, Wegener, A. | Deposit date: | 2022-10-19 | Release date: | 2023-02-15 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Systematic Potency and Property Assessment of VHL Ligands and Implications on PROTAC Design. Chemmedchem, 18, 2023
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8BDS
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![BU of 8bds by Molmil](/molmil-images/mine/8bds) | Ternary complex between VCB, BRD4-BD1 and PROTAC 48 | Descriptor: | (2S,4R)-N-[(1S)-1-(4-chlorophenyl)-3-[2-[2-[2-[2-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8$l^{5},11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanoylamino]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxidanylidene-propyl]-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide, 1,2-ETHANEDIOL, Bromodomain-containing protein 4, ... | Authors: | Sorrell, F.J, Mueller, J.E, Lehmann, M, Wegener, A. | Deposit date: | 2022-10-20 | Release date: | 2023-02-15 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | Systematic Potency and Property Assessment of VHL Ligands and Implications on PROTAC Design. Chemmedchem, 18, 2023
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8BDT
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![BU of 8bdt by Molmil](/molmil-images/mine/8bdt) | Ternary complex between VCB, BRD4-BD2 and PROTAC 51 | Descriptor: | (2~{S},4~{R})-~{N}-[(1~{S})-3-[2-[2-[2-[2-[2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanoylamino]ethoxy]ethoxy]ethoxy]ethylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxidanylidene-propyl]-1-[(2~{R})-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Bromodomain-containing protein 4, Elongin-B, ... | Authors: | Sorrell, F.J, Mueller, J.E, Lehmann, M, Wegener, A.A. | Deposit date: | 2022-10-20 | Release date: | 2023-02-15 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Systematic Potency and Property Assessment of VHL Ligands and Implications on PROTAC Design. Chemmedchem, 18, 2023
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8BEB
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![BU of 8beb by Molmil](/molmil-images/mine/8beb) | Ternary complex between VCB, BRD4-BD1 and PROTAC 49 | Descriptor: | (2~{S},4~{R})-~{N}-[(1~{S})-3-[4-[2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanoylamino]butylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxidanylidene-propyl]-1-[(2~{R})-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Bromodomain-containing protein 4, Elongin-B, ... | Authors: | Sorrell, F.J, Mueller, J.E, Lehmann, M, Wegener, A. | Deposit date: | 2022-10-21 | Release date: | 2023-02-15 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (3.18 Å) | Cite: | Systematic Potency and Property Assessment of VHL Ligands and Implications on PROTAC Design. Chemmedchem, 18, 2023
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8BDL
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![BU of 8bdl by Molmil](/molmil-images/mine/8bdl) | VCB in complex with compound 27 | Descriptor: | (2~{S},4~{R})-~{N}-[(1~{S})-1-[2-(2-methoxyethoxy)-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2~{R})-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Elongin-B, Elongin-C, ... | Authors: | Sorrell, F.J, Mueller, J.E, Lehmann, M, Wegener, A. | Deposit date: | 2022-10-19 | Release date: | 2023-02-15 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.295 Å) | Cite: | Systematic Potency and Property Assessment of VHL Ligands and Implications on PROTAC Design. Chemmedchem, 18, 2023
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8BDJ
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![BU of 8bdj by Molmil](/molmil-images/mine/8bdj) | VCB in complex with compound 30 | Descriptor: | (2~{S},4~{R})-~{N}-[(1~{S})-1-[4-chloranyl-2-(2-methoxyethoxy)phenyl]ethyl]-1-[(2~{R})-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Elongin-B, Elongin-C, ... | Authors: | Sorrell, F.J, Mueller, J.E, Lehmann, M, Wegener, A. | Deposit date: | 2022-10-19 | Release date: | 2023-02-15 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.02 Å) | Cite: | Systematic Potency and Property Assessment of VHL Ligands and Implications on PROTAC Design. Chemmedchem, 18, 2023
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8BDX
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![BU of 8bdx by Molmil](/molmil-images/mine/8bdx) | Ternary complex between VCB, BRD4-BD2 and PROTAC 48 | Descriptor: | (2S,4R)-N-[(1S)-1-(4-chlorophenyl)-3-[2-[2-[2-[2-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8$l^{5},11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanoylamino]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxidanylidene-propyl]-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Bromodomain-containing protein 4, Elongin-B, ... | Authors: | Sorrell, F.J, Mueller, J.E, Lehmann, M, Wegener, A. | Deposit date: | 2022-10-20 | Release date: | 2023-02-15 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.93 Å) | Cite: | Systematic Potency and Property Assessment of VHL Ligands and Implications on PROTAC Design. Chemmedchem, 18, 2023
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8BDI
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![BU of 8bdi by Molmil](/molmil-images/mine/8bdi) | VCB in complex with compound 32 | Descriptor: | (2~{S},4~{R})-1-[(2~{S})-2-[(1-fluoranylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-~{N}-[(1~{S})-3-(methylamino)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxidanylidene-propyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Elongin-B, Elongin-C, ... | Authors: | Sorrell, F.J, Mueller, J.E, Lehmann, M, Wegener, A. | Deposit date: | 2022-10-19 | Release date: | 2023-02-15 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.108 Å) | Cite: | Systematic Potency and Property Assessment of VHL Ligands and Implications on PROTAC Design. Chemmedchem, 18, 2023
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8BDM
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![BU of 8bdm by Molmil](/molmil-images/mine/8bdm) | VCB in complex with compound 26 | Descriptor: | (2~{S},4~{R})-~{N}-[[2-(2-methoxyethoxy)-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2~{R})-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Elongin-B, Elongin-C, ... | Authors: | Sorrell, F.J, Mueller, J.E, Lehmann, M, Wegener, A. | Deposit date: | 2022-10-19 | Release date: | 2023-02-15 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.021 Å) | Cite: | Systematic Potency and Property Assessment of VHL Ligands and Implications on PROTAC Design. Chemmedchem, 18, 2023
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8BDN
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![BU of 8bdn by Molmil](/molmil-images/mine/8bdn) | VCB in complex with compound 23 | Descriptor: | (2~{R})-3-methyl-1-[(2~{S},4~{R})-2-[(5~{R})-5-methyl-5-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-4~{H}-1,2,4-oxadiazol-3-yl]-4-oxidanyl-pyrrolidin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one, Elongin-B, Elongin-C, ... | Authors: | Sorrell, F.J, Mueller, J.E, Lehmann, M, Wegener, A. | Deposit date: | 2022-10-19 | Release date: | 2023-02-15 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.76 Å) | Cite: | Systematic Potency and Property Assessment of VHL Ligands and Implications on PROTAC Design. Chemmedchem, 18, 2023
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8CK3
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![BU of 8ck3 by Molmil](/molmil-images/mine/8ck3) | STRUCTURE OF HIF2A-ARNT HETERODIMER IN COMPLEX WITH (S)-1-(3,5-Difluoro-phenyl)-5,5-difluoro-3-methanesulfonyl-5,6-dihydro-4H-cyclopenta[c]thiophen-4-ol | Descriptor: | (4~{S})-1-[3,5-bis(fluoranyl)phenyl]-5,5-bis(fluoranyl)-3-methylsulfonyl-4,6-dihydrocyclopenta[c]thiophen-4-ol, Aryl hydrocarbon receptor nuclear translocator, DIMETHYL SULFOXIDE, ... | Authors: | Musil, D, Lehmannn, M, Diehl, L. | Deposit date: | 2023-02-14 | Release date: | 2023-07-19 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.707 Å) | Cite: | Discovery of Cycloalkyl[ c ]thiophenes as Novel Scaffolds for Hypoxia-Inducible Factor-2 alpha Inhibitors. J.Med.Chem., 66, 2023
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