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4WUY
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BU of 4wuy by Molmil
Crystal Structure of Protein Lysine Methyltransferase SMYD2 in complex with LLY-507, a Cell-Active, Potent and Selective Inhibitor
Descriptor: 5-cyano-2'-{4-[2-(3-methyl-1H-indol-1-yl)ethyl]piperazin-1-yl}-N-[3-(pyrrolidin-1-yl)propyl]biphenyl-3-carboxamide, GLYCEROL, N-lysine methyltransferase SMYD2, ...
Authors:Nguyen, H, Allali-Hassani, A, Antonysamy, S, Chang, S, Chen, L.H, Curtis, C, Emtage, S, Fan, L, Gheyi, T, Li, F, Liu, S, Martin, J.R, Mendel, D, Olsen, J.B, Pelletier, L, Shatseva, T, Wu, S, Zhang, F.F, Arrowsmith, C.H, Brown, P.J, Campbell, R.M, Garcia, B.A, Barsyte-Lovejoy, D, Mader, M, Vedadi, M.
Deposit date:2014-11-04
Release date:2015-04-08
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (1.63 Å)
Cite:LLY-507, a Cell-active, Potent, and Selective Inhibitor of Protein-lysine Methyltransferase SMYD2.
J.Biol.Chem., 290, 2015
4RYL
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BU of 4ryl by Molmil
Human Protein Arginine Methyltransferase 3 in complex with 1-isoquinolin-6-yl-3-[2-oxo-2-(pyrrolidin-1-yl)ethyl]urea
Descriptor: 1-isoquinolin-6-yl-3-[2-oxo-2-(pyrrolidin-1-yl)ethyl]urea, PRMT3 protein, UNKNOWN ATOM OR ION
Authors:Dong, A, Dobrovetsky, E, Kaniskan, H.U, Szewczyk, M, Yu, Z, Eram, M.S, Yang, X, Schmidt, K, Luo, X, Dai, M, He, F, Zang, I, Lin, Y, Kennedy, S, Li, F, Tempel, W, Smil, D, Min, S.J, Landon, M, Lin-Jones, J, Huang, X.P, Roth, B.L, Schapira, M, Atadja, P, Barsyte-Lovejoy, D, Bountra, C, Edwards, A.M, Arrowsmith, C.H, Brown, P.J, Zhao, K, Jin, J, Vedadi, M, Structural Genomics Consortium (SGC)
Deposit date:2014-12-15
Release date:2015-02-25
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:A Potent, Selective and Cell-Active Allosteric Inhibitor of Protein Arginine Methyltransferase 3 (PRMT3).
Angew.Chem.Int.Ed.Engl., 54, 2015
8G45
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BU of 8g45 by Molmil
Structure of HDAC6 zinc-finger ubiquitin binding domain in complex with SGC-UBD253 chemical probe
Descriptor: 3-[8-chloro-3-(2-{[(2-methoxyphenyl)methyl]amino}-2-oxoethyl)-4-oxo-3,4-dihydroquinazolin-2-yl]propanoic acid, Histone deacetylase 6, ZINC ION
Authors:Harding, R.J, Franzoni, I, Mann, M.K, Szewczyk, M, Mirabi, B, Owens, D.D.G, Ackloo, S, Scheremetjew, A, Juarez-Ornelas, K.A, Sanichar, R, Baker, R.J, Dank, C, Brown, P.J, Barsyte-Lovejoy, D, Santhakumar, V, Schapira, M, Lautens, M, Arrowsmith, C.H, Structural Genomics Consortium (SGC)
Deposit date:2023-02-08
Release date:2023-05-03
Last modified:2023-08-16
Method:X-RAY DIFFRACTION (1.62 Å)
Cite:Discovery and Characterization of a Chemical Probe Targeting the Zinc-Finger Ubiquitin-Binding Domain of HDAC6.
J.Med.Chem., 66, 2023
8G43
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BU of 8g43 by Molmil
Structure of HDAC6 zinc-finger ubiquitin binding domain in complex with 3-(3-(2-(methylamino)-2-oxoethyl)-4-oxo-3,4-dihydroquinazolin-2-yl)propanoic acid
Descriptor: 3-{3-[2-(methylamino)-2-oxoethyl]-4-oxo-3,4-dihydroquinazolin-2-yl}propanoic acid, Histone deacetylase 6, ZINC ION
Authors:Harding, R.J, Franzoni, I, Mann, M.K, Szewczyk, M, Mirabi, B, Owens, D.D.G, Ackloo, S, Scheremetjew, A, Juarez-Ornelas, K.A, Sanichar, R, Baker, R.J, Dank, C, Brown, P.J, Barsyte-Lovejoy, D, Santhakumar, V, Schapira, M, Lautens, M, Arrowsmith, C.H, Structural Genomics Consortium (SGC)
Deposit date:2023-02-08
Release date:2023-05-03
Last modified:2023-08-16
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Discovery and Characterization of a Chemical Probe Targeting the Zinc-Finger Ubiquitin-Binding Domain of HDAC6.
J.Med.Chem., 66, 2023
8G44
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BU of 8g44 by Molmil
Structure of HDAC6 zinc-finger ubiquitin binding domain in complex with 3-(3-(2-(benzylamino)-2-oxoethyl)-4-oxo-3,4-dihydroquinazolin-2-yl)propanoic acid
Descriptor: 3-{3-[2-(benzylamino)-2-oxoethyl]-4-oxo-3,4-dihydroquinazolin-2-yl}propanoic acid, Histone deacetylase 6, ZINC ION
Authors:Harding, R.J, Franzoni, I, Mann, M.K, Szewczyk, M, Mirabi, B, Owens, D.D.G, Ackloo, S, Scheremetjew, A, Juarez-Ornelas, K.A, Sanichar, R, Baker, R.J, Dank, C, Brown, P.J, Barsyte-Lovejoy, D, Santhakumar, V, Schapira, M, Lautens, M, Arrowsmith, C.H, Structural Genomics Consortium (SGC)
Deposit date:2023-02-08
Release date:2023-05-03
Last modified:2023-08-16
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Discovery and Characterization of a Chemical Probe Targeting the Zinc-Finger Ubiquitin-Binding Domain of HDAC6.
J.Med.Chem., 66, 2023
4JLG
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BU of 4jlg by Molmil
SETD7 in complex with inhibitor (R)-PFI-2 and S-adenosyl-methionine
Descriptor: 8-fluoro-N-{(2R)-1-oxo-1-(pyrrolidin-1-yl)-3-[3-(trifluoromethyl)phenyl]propan-2-yl}-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide, Histone-lysine N-methyltransferase SETD7, S-ADENOSYLMETHIONINE, ...
Authors:Dong, A, Wu, H, Zeng, H, El Bakkouri, M, Barsyte, D, Vedadi, M, Tatlock, J, Owen, D, Bunnage, M, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Brown, P.J, Structural Genomics Consortium (SGC)
Deposit date:2013-03-12
Release date:2013-04-17
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.896 Å)
Cite:(R)-PFI-2 is a potent and selective inhibitor of SETD7 methyltransferase activity in cells.
Proc.Natl.Acad.Sci.USA, 111, 2014
5K0M
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BU of 5k0m by Molmil
Targeting the PRC2 complex through a novel protein-protein interaction inhibitor of EED
Descriptor: (3R,4S)-1-[(1S)-7-fluoro-2,3-dihydro-1H-inden-1-yl]-N,N-dimethyl-4-{4-[4-(methylsulfonyl)piperazin-1-yl]phenyl}pyrrolidin-3-amine, Polycomb protein EED
Authors:Jakob, C.G, Bigelow, L.J, Zhu, H, Sun, C.
Deposit date:2016-05-17
Release date:2017-01-25
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.83 Å)
Cite:The EED protein-protein interaction inhibitor A-395 inactivates the PRC2 complex.
Nat. Chem. Biol., 13, 2017
7MDN
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BU of 7mdn by Molmil
Histone-lysine N-methyltransferase NSD2-PWWP1 with compound MRT10241866a
Descriptor: Histone-lysine N-methyltransferase NSD2, UNKNOWN ATOM OR ION, ~{N}-cyclopropyl-3-oxidanylidene-~{N}-(thiophen-2-ylmethyl)-4~{H}-1,4-benzoxazine-7-carboxamide
Authors:Lei, M, Freitas, R.F, Dong, A, Schapira, M, Arrowsmith, C.H, Edwards, A.M, Min, J, Structural Genomics Consortium (SGC)
Deposit date:2021-04-05
Release date:2021-05-05
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.42 Å)
Cite:A chemical probe targeting the PWWP domain alters NSD2 nucleolar localization.
Nat.Chem.Biol., 18, 2022
6QPL
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BU of 6qpl by Molmil
Crystal structure of Spindlin1 in complex with the inhibitor MS31
Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, DIMETHYL SULFOXIDE, GLYCEROL, ...
Authors:Johansson, C, Krojer, T, Xiong, Y, Jin, J, Arrowsmith, C.H, Bountra, C, Edwards, A, Oppermann, U.C.T.
Deposit date:2019-02-14
Release date:2019-07-17
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Discovery of a Potent and Selective Fragment-like Inhibitor of Methyllysine Reader Protein Spindlin 1 (SPIN1).
J.Med.Chem., 62, 2019
4FL6
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BU of 4fl6 by Molmil
Crystal structure of the complex of the 3-MBT repeat domain of L3MBTL3 and UNC1215
Descriptor: Lethal(3)malignant brain tumor-like protein 3, UNKNOWN ATOM OR ION, [2-(phenylamino)benzene-1,4-diyl]bis{[4-(pyrrolidin-1-yl)piperidin-1-yl]methanone}
Authors:Zhong, N, Tempel, W, Ravichandran, M, Dong, A, Ingerman, L.A, Graslund, S, Frye, S.V, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Brown, P.J, Structural Genomics Consortium (SGC)
Deposit date:2012-06-14
Release date:2012-06-27
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.55 Å)
Cite:Discovery of a chemical probe for the L3MBTL3 methyllysine reader domain.
Nat. Chem. Biol., 9, 2013
6NM4
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BU of 6nm4 by Molmil
Crystal structure of SAM-bound PRDM9 in complex with MRK-740 inhibitor
Descriptor: 4-[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-methyl-9-(2-methylpyridin-4-yl)-1,4,9-triazaspiro[5.5]undecane, Histone-lysine N-methyltransferase PRDM9, S-ADENOSYLMETHIONINE, ...
Authors:Ivanochko, D, Halabelian, L, Fischer, C, Sanders, J.M, Kattar, S.D, Brown, P.J, Edwards, A.M, Bountra, C, Arrowsmith, C.H, Structural Genomics Consortium (SGC)
Deposit date:2019-01-10
Release date:2019-02-13
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.58 Å)
Cite:Discovery of a chemical probe for PRDM9.
Nat Commun, 10, 2019
6XCG
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BU of 6xcg by Molmil
Histone-lysine N-methyltransferase NSD2-PWWP1 with compound UNC6934
Descriptor: Histone-lysine N-methyltransferase NSD2, N-cyclopropyl-3-oxo-N-({4-[(pyrimidin-4-yl)carbamoyl]phenyl}methyl)-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide, UNKNOWN ATOM OR ION
Authors:Zhou, M.Q, Dong, A, Ingerman, L.A, Hanley, R.P, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Min, J, Structural Genomics Consortium (SGC)
Deposit date:2020-06-08
Release date:2020-07-22
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.64 Å)
Cite:A chemical probe targeting the PWWP domain alters NSD2 nucleolar localization.
Nat.Chem.Biol., 18, 2022
6OGN
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BU of 6ogn by Molmil
Crystal structure of mouse protein arginine methyltransferase 7 in complex with SGC8158 chemical probe
Descriptor: 5'-S-(4-{[(4'-chloro[1,1'-biphenyl]-3-yl)methyl]amino}butyl)-5'-thioadenosine, Protein arginine N-methyltransferase 7, UNKNOWN ATOM OR ION, ...
Authors:Halabelian, L, Dong, A, Zeng, H, Li, Y, Hutchinson, A, Seitova, A, Bountra, C, Edwards, A.M, Arrowsmith, C.H, Structural Genomics Consortium (SGC)
Deposit date:2019-04-03
Release date:2019-04-17
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Pharmacological inhibition of PRMT7 links arginine monomethylation to the cellular stress response.
Nat Commun, 11, 2020
7UFV
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BU of 7ufv by Molmil
Crystal structure of the WDR domain of human DCAF1 in complex with OICR-6766
Descriptor: (3P)-N-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-3-(2-fluorophenyl)-1H-pyrazole-4-carboxamide, DDB1- and CUL4-associated factor 1, UNKNOWN ATOM OR ION
Authors:Kimani, S, Li, A, Li, Y, Dong, A, Hutchinson, A, Seitova, A, Wilson, B, Al-Awar, R, Vedadi, M, Brown, P, Arrowsmith, C.H, Edwards, A.M, Halabelian, L, Structural Genomics Consortium (SGC)
Deposit date:2022-03-23
Release date:2022-05-04
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Discovery of Nanomolar DCAF1 Small Molecule Ligands.
J.Med.Chem., 66, 2023
5EGS
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BU of 5egs by Molmil
Human PRMT6 with bound fragment-type inhibitor
Descriptor: 2-[4-(phenylmethyl)piperidin-1-yl]ethanamine, Protein arginine N-methyltransferase 6, S-ADENOSYL-L-HOMOCYSTEINE
Authors:Steuber, H, Egner, U, Kania, J, Wu, H, Brown, P.J.
Deposit date:2015-10-27
Release date:2016-02-03
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Discovery of a Potent Class I Protein Arginine Methyltransferase Fragment Inhibitor.
J.Med.Chem., 59, 2016
3UV2
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BU of 3uv2 by Molmil
Crystal structure of the bromodomain of human nucleosome-remodeling factor subunit BPTF
Descriptor: 2-(2-(2-(2-(2-(2-ETHOXYETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHANOL, bromodomain of human nucleosome-remodeling factor subunit BPTF
Authors:Filippakopoulos, P, Picaud, S, Keates, T, Ugochukwu, E, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Weigelt, J, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2011-11-29
Release date:2012-01-18
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (1.58 Å)
Cite:Histone recognition and large-scale structural analysis of the human bromodomain family.
Cell(Cambridge,Mass.), 149, 2012
3UVW
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BU of 3uvw by Molmil
Crystal Structure of the first bromodomain of human BRD4 in complex with a diacetylated histone 4 peptide (H4K5acK8ac)
Descriptor: 1,2-ETHANEDIOL, Bromodomain-containing protein 4, Histone H4
Authors:Filippakopoulos, P, Felletar, I, Picaud, S, Keates, T, Muniz, J, Gileadi, O, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Weigelt, J, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2011-11-30
Release date:2012-01-18
Last modified:2023-12-06
Method:X-RAY DIFFRACTION (1.37 Å)
Cite:Histone recognition and large-scale structural analysis of the human bromodomain family.
Cell(Cambridge,Mass.), 149, 2012
3UW9
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BU of 3uw9 by Molmil
Crystal Structure of the first bromodomain of human BRD4 in complex with a diacetylated histone 4 peptide (H4K8acK12ac)
Descriptor: Bromodomain-containing protein 4, histone 4 peptide (H4K8acK12ac)
Authors:Filippakopoulos, P, Felletar, I, Picaud, S, Keates, T, Muniz, J, Gileadi, O, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Weigelt, J, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2011-12-01
Release date:2012-03-14
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Histone recognition and large-scale structural analysis of the human bromodomain family.
Cell(Cambridge,Mass.), 149, 2012
6UE6
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BU of 6ue6 by Molmil
PWWP1 domain of NSD2 in complex with MR837
Descriptor: 4-cyano-N-cyclopropyl-N-[(thiophen-2-yl)methyl]benzamide, Histone-lysine N-methyltransferase NSD2, UNKNOWN ATOM OR ION
Authors:Liu, Y, Tempel, W, De Freitas, R.F, Schapira, M, Brown, P.J, Bountra, C, Edwards, A.M, Arrowsmith, C.H, Min, J, Structural Genomics Consortium (SGC)
Deposit date:2019-09-20
Release date:2019-11-13
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Discovery of Small-Molecule Antagonists of the PWWP Domain of NSD2.
J.Med.Chem., 64, 2021
3D7C
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BU of 3d7c by Molmil
Crystal structure of the bromodomain of human GCN5, the general control of amino-acid synthesis protein 5-like 2
Descriptor: General control of amino acid synthesis protein 5-like 2
Authors:Filippakopoulos, P, Eswaran, J, Picaud, S, Fedorov, O, Murray, J, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2008-05-21
Release date:2008-07-15
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.06 Å)
Cite:Histone recognition and large-scale structural analysis of the human bromodomain family.
Cell(Cambridge,Mass.), 149, 2012
5U4X
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BU of 5u4x by Molmil
Coactivator-associated arginine methyltransferase 1 with TP-064
Descriptor: Histone-arginine methyltransferase CARM1, N-methyl-N-[(2-{1-[2-(methylamino)ethyl]piperidin-4-yl}pyridin-4-yl)methyl]-3-phenoxybenzamide, S-ADENOSYL-L-HOMOCYSTEINE, ...
Authors:DONG, A, ZENG, H, Saikatendu, K.S, STONE, H, WALKER, J.R, Seitova, A, Hutchinson, A, Bountra, C, Arrowsmith, C.H, Edwards, A.M, BROWN, P.J, WU, H, Structural Genomics Consortium (SGC)
Deposit date:2016-12-06
Release date:2016-12-21
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.88 Å)
Cite:TP-064, a potent and selective small molecule inhibitor of PRMT4 for multiple myeloma.
Oncotarget, 9, 2018
6W6D
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BU of 6w6d by Molmil
Crystal Structure of Human Protein arginine N-methyltransferase 6 (PRMT6) in complex with SGC6870 inhibitor
Descriptor: (5R)-4-(5-bromothiophene-2-carbonyl)-5-(3,5-dimethylphenyl)-7-methyl-1,3,4,5-tetrahydro-2H-1,4-benzodiazepin-2-one, Protein arginine N-methyltransferase 6, S-ADENOSYL-L-HOMOCYSTEINE
Authors:Halabelian, L, Zeng, H, Dong, A, Jin, J, Shen, Y, Kaniskan, H.U, Hutchinson, A, Seitova, A, Bountra, C, Edwards, A.M, Arrowsmith, C.H, Brown, P.J, Structural Genomics Consortium (SGC)
Deposit date:2020-03-16
Release date:2020-04-29
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.91 Å)
Cite:A First-in-Class, Highly Selective and Cell-Active Allosteric Inhibitor of Protein Arginine Methyltransferase 6.
J.Med.Chem., 64, 2021
2RFJ
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BU of 2rfj by Molmil
Crystal structure of the bromo domain 1 in human bromodomain containing protein, testis specific (BRDT)
Descriptor: Bromodomain testis-specific protein
Authors:Filippakopoulos, P, Salah, E, Savitsky, P, Keates, T, Parizotto, E, Elkins, J, Pike, A.C.W, Ugochukwu, E, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Weigelt, J, Sundstrom, M, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2007-09-30
Release date:2007-10-23
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Histone recognition and large-scale structural analysis of the human bromodomain family.
Cell(Cambridge,Mass.), 149, 2012
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

 

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数据于2024-07-10公开中

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