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4ARK
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BU of 4ark by Molmil
CRYSTAL STRUCTURE OF THE CATALYTIC DOMAIN OF HUMAN MAP KINASE KINASE 1 (MEK1) IN COMPLEX WITH A SMALL MOLECULE INHIBITOR AND ADP
Descriptor: 2-([3R-3,4-dihydroxybutyl]oxy)-4-fluoro-6-[(2-fluoro-4-iodophenyl)amino]benzamide, ADENOSINE-5'-DIPHOSPHATE, DUAL SPECIFICITY MITOGEN-ACTIVATED PROTEIN KINASE KINASE 1, ...
Authors:Hartung, I.V, Hitchcock, M, Puehler, F, Neuhaus, R, Scholz, A, Hammer, S, Petersen, K, Siemeister, G, Brittain, D, Hillig, R.C.
Deposit date:2012-04-24
Release date:2013-03-06
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Optimization of Allosteric Mek Inhibitors - Part 1: Venturing Into Unexplored Sar Territories
Bioorg.Med.Chem.Lett., 23, 2013
5MG2
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BU of 5mg2 by Molmil
Crystal structure of the second bromodomain of human TAF1 in complex with BAY-299 chemical probe
Descriptor: 1,2-ETHANEDIOL, 6-(3-oxidanylpropyl)-2-(1,3,6-trimethyl-2-oxidanylidene-benzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione, Transcription initiation factor TFIID subunit 1
Authors:Tallant, C, Bouche, L, Holton, S.J, Fedorov, O, Siejka, P, Picaud, S, Krojer, T, Srikannathasan, V, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Hartung, I.V, Haendler, B, Muller, S, Huber, K.V.M, Structural Genomics Consortium (SGC)
Deposit date:2016-11-20
Release date:2017-05-03
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Benzoisoquinolinediones as Potent and Selective Inhibitors of BRPF2 and TAF1/TAF1L Bromodomains.
J. Med. Chem., 60, 2017
5N49
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BU of 5n49 by Molmil
BRPF2 in complex with Compound 7
Descriptor: 2-(1,3,6-trimethyl-2-oxidanylidene-benzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione, Bromodomain-containing protein 1
Authors:Bouche, L, Christ, C.D, Siegel, S, Fernandez-Montalvan, A.E, Holton, S.J, Fedorov, O, ter Laak, A, Sugawara, T, Stoeckigt, D, Tallant, C, Bennett, J, Monteiro, O, Saez, L.D, Siejka, P, Meier, J, Puetter, V, Weiske, J, Mueller, S, Huber, K.V.M, Hartung, I.V, Haendler, B.
Deposit date:2017-02-10
Release date:2017-05-03
Last modified:2017-05-24
Method:X-RAY DIFFRACTION (1.94 Å)
Cite:Benzoisoquinolinediones as Potent and Selective Inhibitors of BRPF2 and TAF1/TAF1L Bromodomains.
J. Med. Chem., 60, 2017
5ARG
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BU of 5arg by Molmil
SMYD2 in complex with SGC probe BAY-598
Descriptor: GLYCEROL, N-LYSINE METHYLTRANSFERASE SMYD2, N-[1-(N'-CYANO-N-[3-(DIFLUOROMETHOXY)PHENYL]CARBAMIMIDOYL)-3-(3,4-DICHLOROPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-4-YL]-N-ETHYL-2-HYDROXYACETAMIDE, ...
Authors:Hillig, R.C, Badock, V, Barak, N, Stellfeld, T, Eggert, E, ter Laak, A, Weiske, J, Christ, C.D, Koehr, S, Stoeckigt, D, Mowat, J, Mueller, T, Fernandez-Montalvan, A.E, Hartung, I.V, Stresemann, C, Brumby, T, Weinmann, H.
Deposit date:2015-09-24
Release date:2016-04-27
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.99 Å)
Cite:Discovery and Characterization of a Highly Potent and Selective Aminopyrazoline-Based in Vivo Probe (Bay-598) for the Protein Lysine Methyltransferase Smyd2.
J.Med.Chem., 59, 2016
5ARF
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BU of 5arf by Molmil
SMYD2 in complex with small molecule inhibitor compound-2
Descriptor: N-LYSINE METHYLTRANSFERASE SMYD2, N-[3-(4-CHLOROPHENYL)-1-{N'-CYANO-N-[3-(DIFLUOROMETHOXY)PHENYL]CARBAMIMIDOYL}-4,5-DIHYDRO-1H- PYRAZOL-4-YL]-N-ETHYL-2-HYDROXYACETAMIDE, S-ADENOSYLMETHIONINE, ...
Authors:Hillig, R.C, Badock, V, Barak, N, Stellfeld, T, Eggert, E, ter Laak, A, Weiske, J, Christ, C.D, Koehr, S, Stoeckigt, D, Mowat, J, Mueller, T, Fernandez-Montalvan, A.E, Hartung, I.V, Stresemann, C, Brumby, T, Weinmann, H.
Deposit date:2015-09-24
Release date:2016-04-27
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.92 Å)
Cite:Discovery and Characterization of a Highly Potent and Selective Aminopyrazoline-Based in Vivo Probe (Bay-598) for the Protein Lysine Methyltransferase Smyd2.
J.Med.Chem., 59, 2016
7O2A
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BU of 7o2a by Molmil
X-RAY STRUCTURE OF SMYD3 IN COMPLEX WITH benzodiazepine-type inhibitor compound 15
Descriptor: (2S)-1-(4-azanylpiperidin-1-yl)carbonyl-N-(2-cyclopropylethyl)-2-methyl-4-oxidanylidene-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide, Histone-lysine N-methyltransferase SMYD3, S-ADENOSYLMETHIONINE, ...
Authors:Steuber, H.
Deposit date:2021-03-30
Release date:2021-07-07
Last modified:2021-09-22
Method:X-RAY DIFFRACTION (1.57 Å)
Cite:Discovery of the SMYD3 Inhibitor BAY-6035 Using Thermal Shift Assay (TSA)-Based High-Throughput Screening.
Slas Discov, 26, 2021
7O2C
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BU of 7o2c by Molmil
X-RAY STRUCTURE OF SMYD3 IN COMPLEX WITH the benzodiazepine-based probe BAY-6035
Descriptor: (2S)-1-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-3-yl]carbonyl]-N-(2-cyclopropylethyl)-2-methyl-4-oxidanylidene-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide, Histone-lysine N-methyltransferase SMYD3, S-ADENOSYLMETHIONINE, ...
Authors:Steuber, H.
Deposit date:2021-03-30
Release date:2021-07-07
Last modified:2021-09-22
Method:X-RAY DIFFRACTION (1.52 Å)
Cite:Discovery of the SMYD3 Inhibitor BAY-6035 Using Thermal Shift Assay (TSA)-Based High-Throughput Screening.
Slas Discov, 26, 2021
7O2B
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BU of 7o2b by Molmil
X-RAY STRUCTURE OF SMYD3 in complex with benzodiazepine-type inhibitor 6
Descriptor: (2S)-N-butyl-1-(2-fluorophenyl)carbonyl-2-methyl-4-oxidanylidene-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide, Histone-lysine N-methyltransferase SMYD3, S-ADENOSYLMETHIONINE, ...
Authors:Steuber, H.
Deposit date:2021-03-30
Release date:2021-07-07
Last modified:2021-09-22
Method:X-RAY DIFFRACTION (2.03 Å)
Cite:Discovery of the SMYD3 Inhibitor BAY-6035 Using Thermal Shift Assay (TSA)-Based High-Throughput Screening.
Slas Discov, 26, 2021
7NR4
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BU of 7nr4 by Molmil
X-RAY STRUCTURE OF PRMT6 IN COMPLEX WITH indazole type inhibitor
Descriptor: (2~{S})-2-azanyl-~{N}-[3-[3-(dimethylsulfamoyl)phenyl]-2~{H}-indazol-5-yl]propanamide, Protein arginine N-methyltransferase 6, S-ADENOSYL-L-HOMOCYSTEINE
Authors:Steuber, H.
Deposit date:2021-03-02
Release date:2021-04-07
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.03 Å)
Cite:Rational Design and Synthesis of Selective PRMT4 Inhibitors: A New Chemotype for Development of Cancer Therapeutics*.
Chemmedchem, 16, 2021
8BDS
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BU of 8bds by Molmil
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
8BDN
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BU of 8bdn by Molmil
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
8BDJ
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BU of 8bdj by Molmil
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
8BDT
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BU of 8bdt by Molmil
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
8BDO
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BU of 8bdo by Molmil
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
8BDM
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BU of 8bdm by Molmil
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
8BDI
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BU of 8bdi by Molmil
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
8BDL
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BU of 8bdl by Molmil
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
8BDX
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BU of 8bdx by Molmil
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
8BEB
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BU of 8beb by Molmil
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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