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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
8AQM
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BU of 8aqm by Molmil
Crystal structure of PPARG and NCOR2 with an inverse agonist (compound 6a)
Descriptor: 2-chloranyl-~{N}-[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]-5-nitro-benzamide, Nuclear receptor corepressor 2, Peroxisome proliferator-activated receptor gamma
Authors:Friberg, A, Orsi, D.L, Pook, E, Braeuer, N, Lemke, C.T, Stellfeld, T, Puetter, V, Goldstein, J.
Deposit date:2022-08-12
Release date:2022-11-09
Last modified:2022-12-28
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Discovery and Structure-Based Design of Potent Covalent PPAR gamma Inverse-Agonists BAY-4931 and BAY-0069 .
J.Med.Chem., 65, 2022
8AQN
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BU of 8aqn by Molmil
Crystal structure of PPARG and NCOR2 with BAY-4931, an inverse agonist (compound 6c)
Descriptor: 2-chloranyl-~{N}-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]-5-nitro-benzamide, CALCIUM ION, GLYCEROL, ...
Authors:Friberg, A, Orsi, D.L, Pook, E, Braeuer, N, Lemke, C.T, Stellfeld, T, Puetter, V, Goldstein, J.
Deposit date:2022-08-12
Release date:2022-11-09
Last modified:2022-12-28
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Discovery and Structure-Based Design of Potent Covalent PPAR gamma Inverse-Agonists BAY-4931 and BAY-0069 .
J.Med.Chem., 65, 2022
8B8X
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BU of 8b8x by Molmil
Crystal structure of PPARG and NCOR2 with SR10221, an inverse agonist
Descriptor: (2S)-2-{5-[(5-{[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl}-2,3-dimethyl-1H-indol-1-yl)methyl]-2-chlorophenoxy}propanoic acid, Nuclear receptor corepressor 2, Peroxisome proliferator-activated receptor gamma
Authors:Friberg, A, Orsi, D.L, Pook, E, Siegel, S, Lemke, C.T, Stellfeld, T, Puetter, V, Goldstein, J.
Deposit date:2022-10-05
Release date:2022-12-28
Last modified:2023-01-04
Method:X-RAY DIFFRACTION (1.78 Å)
Cite:Discovery and characterization of orally bioavailable 4-chloro-6-fluoroisophthalamides as covalent PPARG inverse-agonists.
Bioorg.Med.Chem., 78, 2022
8B90
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BU of 8b90 by Molmil
Crystal structure of PPARG and NCOR2 with an inverse agonist (compound 7d)
Descriptor: 5-chloranyl-~{N}3-phenyl-~{N}1-(phenylmethyl)benzene-1,3-dicarboxamide, Nuclear receptor corepressor 2, Peroxisome proliferator-activated receptor gamma
Authors:Friberg, A, Orsi, D.L, Pook, E, Siegel, S, Lemke, C.T, Stellfeld, T, Puetter, V, Goldstein, J.
Deposit date:2022-10-05
Release date:2022-12-28
Last modified:2023-01-04
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Discovery and characterization of orally bioavailable 4-chloro-6-fluoroisophthalamides as covalent PPARG inverse-agonists.
Bioorg.Med.Chem., 78, 2022
8B91
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BU of 8b91 by Molmil
Crystal structure of mutant PPARG (C313A) and NCOR2 with an inverse agonist (compound SI-1)
Descriptor: Nuclear receptor corepressor 2, Peroxisome proliferator-activated receptor gamma, ~{N}3-[4-[bis(fluoranyl)methoxy]-3-fluoranyl-phenyl]-4-chloranyl-6-fluoranyl-~{N}1-[(2-methoxyphenyl)methyl]benzene-1,3-dicarboxamide
Authors:Friberg, A, Orsi, D.L, Pook, E, Siegel, S, Lemke, C.T, Stellfeld, T, Puetter, V, Goldstein, J.
Deposit date:2022-10-05
Release date:2022-12-28
Last modified:2023-01-04
Method:X-RAY DIFFRACTION (2.23 Å)
Cite:Discovery and characterization of orally bioavailable 4-chloro-6-fluoroisophthalamides as covalent PPARG inverse-agonists.
Bioorg.Med.Chem., 78, 2022
8B93
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BU of 8b93 by Molmil
Crystal structure of PPARG and NCOR2 with an inverse agonist (compound 15b)
Descriptor: 4-chloranyl-6-fluoranyl-~{N}1-[[4-fluoranyl-2-(2-methoxyethoxymethyl)phenyl]methyl]-~{N}3-[2-methyl-4-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide, Nuclear receptor corepressor 2, Peroxisome proliferator-activated receptor gamma
Authors:Friberg, A, Orsi, D.L, Pook, E, Siegel, S, Lemke, C.T, Stellfeld, T, Puetter, V, Goldstein, J.
Deposit date:2022-10-05
Release date:2022-12-28
Last modified:2023-01-04
Method:X-RAY DIFFRACTION (2.21 Å)
Cite:Discovery and characterization of orally bioavailable 4-chloro-6-fluoroisophthalamides as covalent PPARG inverse-agonists.
Bioorg.Med.Chem., 78, 2022
8B94
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BU of 8b94 by Molmil
Crystal structure of PPARG and NCOR2 with BAY-5516, an inverse agonist
Descriptor: Nuclear receptor corepressor 2, Peroxisome proliferator-activated receptor gamma, ~{N}3-[4-[bis(fluoranyl)methoxy]-2-methyl-phenyl]-4-chloranyl-6-fluoranyl-~{N}1-[(4-fluorophenyl)methyl]benzene-1,3-dicarboxamide
Authors:Friberg, A, Orsi, D.L, Pook, E, Siegel, S, Lemke, C.T, Stellfeld, T, Puetter, V, Goldstein, J.
Deposit date:2022-10-05
Release date:2022-12-28
Last modified:2023-01-04
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Discovery and characterization of orally bioavailable 4-chloro-6-fluoroisophthalamides as covalent PPARG inverse-agonists.
Bioorg.Med.Chem., 78, 2022
8B95
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BU of 8b95 by Molmil
Crystal structure of PPARG and NCOR2 with BAY-9683, an inverse agonist
Descriptor: Nuclear receptor corepressor 2, Peroxisome proliferator-activated receptor gamma, ~{N}1-[[3,4-bis(fluoranyl)phenyl]methyl]-4-chloranyl-6-fluoranyl-~{N}3-(3-methyl-5-morpholin-4-yl-pyridin-2-yl)benzene-1,3-dicarboxamide
Authors:Friberg, A, Orsi, D.L, Pook, E, Siegel, S, Lemke, C.T, Stellfeld, T, Puetter, V, Goldstein, J.
Deposit date:2022-10-05
Release date:2022-12-28
Last modified:2023-01-04
Method:X-RAY DIFFRACTION (1.72 Å)
Cite:Discovery and characterization of orally bioavailable 4-chloro-6-fluoroisophthalamides as covalent PPARG inverse-agonists.
Bioorg.Med.Chem., 78, 2022
8B8W
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BU of 8b8w by Molmil
Crystal structure of PPARG and NCOR2 with an inverse agonist (compound 7a)
Descriptor: 4-chloranyl-~{N}3-phenyl-~{N}1-(phenylmethyl)benzene-1,3-dicarboxamide, GLYCEROL, Nuclear receptor corepressor 2, ...
Authors:Friberg, A, Orsi, D.L, Pook, E, Siegel, S, Lemke, C.T, Stellfeld, T, Puetter, V, Goldstein, J.
Deposit date:2022-10-05
Release date:2022-12-28
Last modified:2023-01-04
Method:X-RAY DIFFRACTION (1.86 Å)
Cite:Discovery and characterization of orally bioavailable 4-chloro-6-fluoroisophthalamides as covalent PPARG inverse-agonists.
Bioorg.Med.Chem., 78, 2022
8B8Y
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BU of 8b8y by Molmil
Crystal structure of PPARG and NCOR2 with an inverse agonist (compound 7e)
Descriptor: 4,5-bis(chloranyl)-~{N}3-phenyl-~{N}1-(phenylmethyl)benzene-1,3-dicarboxamide, Nuclear receptor corepressor 2, Peroxisome proliferator-activated receptor gamma
Authors:Holton, S.J, Friberg, A, Orsi, D.L, Pook, E, Siegel, S, Lemke, C.T, Stellfeld, T, Puetter, V, Goldstein, J.
Deposit date:2022-10-05
Release date:2022-12-28
Last modified:2023-01-04
Method:X-RAY DIFFRACTION (2 Å)
Cite:Discovery and characterization of orally bioavailable 4-chloro-6-fluoroisophthalamides as covalent PPARG inverse-agonists.
Bioorg.Med.Chem., 78, 2022
8B8Z
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BU of 8b8z by Molmil
Crystal structure of mutant PPARG (C313A) and NCOR2 with an inverse agonist (compound 7e)
Descriptor: 4,5-bis(chloranyl)-~{N}3-phenyl-~{N}1-(phenylmethyl)benzene-1,3-dicarboxamide, Nuclear receptor corepressor 2, Peroxisome proliferator-activated receptor gamma
Authors:Friberg, A, Orsi, D.L, Pook, E, Siegel, S, Lemke, C.T, Stellfeld, T, Puetter, V, Goldstein, J.
Deposit date:2022-10-05
Release date:2022-12-28
Last modified:2023-01-04
Method:X-RAY DIFFRACTION (2.22 Å)
Cite:Discovery and characterization of orally bioavailable 4-chloro-6-fluoroisophthalamides as covalent PPARG inverse-agonists.
Bioorg.Med.Chem., 78, 2022
8B92
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BU of 8b92 by Molmil
Crystal structure of PPARG and NCOR2 with an inverse agonist (compound SI-2)
Descriptor: 4-chloranyl-6-fluoranyl-~{N}3-[2-fluoranyl-4-(oxetan-3-yl)phenyl]-~{N}1-[(2-methoxyphenyl)methyl]benzene-1,3-dicarboxamide, Nuclear receptor corepressor 2, Peroxisome proliferator-activated receptor gamma, ...
Authors:Friberg, A, Orsi, D.L, Pook, E, Siegel, S, Lemke, C.T, Stellfeld, T, Puetter, V, Goldstein, J.
Deposit date:2022-10-05
Release date:2022-12-28
Last modified:2023-01-04
Method:X-RAY DIFFRACTION (1.66 Å)
Cite:Discovery and characterization of orally bioavailable 4-chloro-6-fluoroisophthalamides as covalent PPARG inverse-agonists.
Bioorg.Med.Chem., 78, 2022
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

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PDB entries from 2024-03-27

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