6YL4
 
 | | Soluble epoxide hydrolase in complex with 3-((R)-3-(1-hydroxyureido)but-1-yn-1-yl)-N-((S)-3-phenyl-3-(4-trifluoromethoxy)phenyl)propyl)benzamide | | Descriptor: | 3-[(3~{R})-3-[aminocarbonyl(oxidanyl)amino]but-1-ynyl]-~{N}-[(3~{S})-3-phenyl-3-[4-(trifluoromethyloxy)phenyl]propyl]benzamide, Bifunctional epoxide hydrolase 2 | | Authors: | Kramer, J.S, Pogoryelov, D, Hiesinger, K, Proschak, E. | | Deposit date: | 2020-04-06 | | Release date: | 2020-10-21 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (2.001 Å) | | Cite: | Design, Synthesis, and Structure-Activity Relationship Studies of Dual Inhibitors of Soluble Epoxide Hydrolase and 5-Lipoxygenase.
J.Med.Chem., 63, 2020
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6Q7H
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6Q6M
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6PZS
 | | Crystal structure of Danio rerio histone deacetylase 6 catalytic domain 2 complexed with JR005 | | Descriptor: | 4-[({[(1R,2R,5R)-6,6-dimethylbicyclo[3.1.1]heptan-2-yl]methyl}amino)methyl]-N-hydroxybenzamide, CHLORIDE ION, Hdac6 protein, ... | | Authors: | Osko, J.D, Christianson, D.W. | | Deposit date: | 2019-08-01 | | Release date: | 2020-02-05 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Exploring Structural Determinants of Inhibitor Affinity and Selectivity in Complexes with Histone Deacetylase 6.
J.Med.Chem., 63, 2020
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6PYE
 | | Crystal structure of Danio rerio histone deacetylase 6 catalytic domain 2 complexed with NR160 | | Descriptor: | 1,2-ETHANEDIOL, Hdac6 protein, N-[(1-benzyl-1H-tetrazol-5-yl)methyl]-N-{[4-(hydroxycarbamoyl)phenyl]methyl}-2-(trifluoromethyl)benzamide, ... | | Authors: | Osko, J.D, Christianson, D.W. | | Deposit date: | 2019-07-29 | | Release date: | 2020-07-29 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.480003 Å) | | Cite: | Multicomponent Synthesis, Binding Mode, and Structure-Activity Relationship of Selective Histone Deacetylase 6 (HDAC6) Inhibitors with Bifurcated Capping Groups.
J.Med.Chem., 63, 2020
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6Q0Z
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6PZR
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6Q74
 | | PI3K delta in complex with 1benzylN[5(3,6dihydro2Hpyran4yl)2methoxypyridin3yl]2methyl1Himidazole4sulfonamide | | Descriptor: | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform, ~{N}-[5-(3,6-dihydro-2~{H}-pyran-4-yl)-2-methoxy-pyridin-3-yl]-2-methyl-1-(phenylmethyl)imidazole-4-sulfonamide | | Authors: | Convery, M.A, Rowland, P, Down, K, Barton, N. | | Deposit date: | 2018-12-12 | | Release date: | 2018-12-26 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (2.48 Å) | | Cite: | Discovery of Potent, Efficient, and Selective Inhibitors of Phosphoinositide 3-Kinase delta through a Deconstruction and Regrowth Approach.
J.Med.Chem., 61, 2018
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6Q6Y
 | | PI3K delta in complex with N(2chloro5phenylpyridin3yl)benzenesulfonamide | | Descriptor: | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform, ~{N}-(2-chloranyl-5-phenyl-pyridin-3-yl)benzenesulfonamide | | Authors: | Convery, M.A, Rowland, P, Down, K, Barton, N. | | Deposit date: | 2018-12-12 | | Release date: | 2018-12-26 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (2.03 Å) | | Cite: | Discovery of Potent, Efficient, and Selective Inhibitors of Phosphoinositide 3-Kinase delta through a Deconstruction and Regrowth Approach.
J.Med.Chem., 61, 2018
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6PZO
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6PZU
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7NWK
 | | Crystal structure of CDK9-Cyclin T1 bound by compound 6 | | Descriptor: | Cyclin-T1, Cyclin-dependent kinase 9, N-((1R,3R)-3-(7-(4-fluoro-2-methoxyphenyl)-3H-imidazo[4,5-b]pyridin-2-yl)cyclopentyl)acetamide | | Authors: | Collie, G.W, Ferguson, A.D. | | Deposit date: | 2021-03-16 | | Release date: | 2021-10-27 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.81 Å) | | Cite: | Discovery of a Series of 7-Azaindoles as Potent and Highly Selective CDK9 Inhibitors for Transient Target Engagement.
J.Med.Chem., 64, 2021
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6QDB
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6QDA
 | | Leishmania major N-myristoyltransferase in complex with quinazoline inhibitor IMP-0000811 | | Descriptor: | 3-[methyl-[2-[methyl-(1-methylpiperidin-4-yl)amino]quinazolin-4-yl]amino]propanenitrile, Glycylpeptide N-tetradecanoyltransferase, MAGNESIUM ION, ... | | Authors: | Brannigan, J.A. | | Deposit date: | 2019-01-01 | | Release date: | 2020-05-06 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Novel Thienopyrimidine Inhibitors of Leishmania N -Myristoyltransferase with On-Target Activity in Intracellular Amastigotes.
J.Med.Chem., 63, 2020
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6QDG
 | | Leishmania major N-myristoyltransferase in complex with quinazoline inhibitor IMP-0000169 | | Descriptor: | 3-[[6-bromanyl-2-[3-(dimethylamino)propyl-methyl-amino]quinazolin-4-yl]-methyl-amino]propanenitrile, Glycylpeptide N-tetradecanoyltransferase, MAGNESIUM ION, ... | | Authors: | Brannigan, J.A. | | Deposit date: | 2019-01-01 | | Release date: | 2020-05-06 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Novel Thienopyrimidine Inhibitors of Leishmania N -Myristoyltransferase with On-Target Activity in Intracellular Amastigotes.
J.Med.Chem., 63, 2020
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6Q73
 | | PI3K delta in complex with N[2chloro5(3,6dihydro2Hpyran4yl)pyridin3yl]methanesulfonamide | | Descriptor: | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform, ~{N}-[2-chloranyl-5-(3,6-dihydro-2~{H}-pyran-4-yl)pyridin-3-yl]methanesulfonamide | | Authors: | Convery, M.A, Rowland, P, Down, K, Barton, N. | | Deposit date: | 2018-12-12 | | Release date: | 2018-12-26 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (2.21 Å) | | Cite: | Discovery of Potent, Efficient, and Selective Inhibitors of Phosphoinositide 3-Kinase delta through a Deconstruction and Regrowth Approach.
J.Med.Chem., 61, 2018
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6QDC
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6QDD
 | | Leishmania major N-myristoyltransferase in complex with thienopyrimidine inhibitor IMP-0000105 | | Descriptor: | 2-[(2~{S})-1-[2-[methyl-(1-methylpiperidin-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]-2,3-dihydropyrrol-2-yl]ethanenitrile, DIMETHYL SULFOXIDE, Glycylpeptide N-tetradecanoyltransferase, ... | | Authors: | Brannigan, J.A. | | Deposit date: | 2019-01-01 | | Release date: | 2020-05-06 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Novel Thienopyrimidine Inhibitors of Leishmania N -Myristoyltransferase with On-Target Activity in Intracellular Amastigotes.
J.Med.Chem., 63, 2020
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6QFR
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6QD9
 | | Leishmania major N-myristoyltransferase in complex with thienopyrimidine inhibitor IMP-0000065 | | Descriptor: | 3-[[2-[3-(dimethylamino)propyl-methyl-amino]thieno[3,2-d]pyrimidin-4-yl]-methyl-amino]propanenitrile, Glycylpeptide N-tetradecanoyltransferase, MAGNESIUM ION, ... | | Authors: | Brannigan, J.A. | | Deposit date: | 2019-01-01 | | Release date: | 2020-05-06 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.46 Å) | | Cite: | Novel Thienopyrimidine Inhibitors of Leishmania N -Myristoyltransferase with On-Target Activity in Intracellular Amastigotes.
J.Med.Chem., 63, 2020
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6QDH
 | | Leishmania major N-myristoyltransferase in complex with quinazoline inhibitor IMP-0000906 | | Descriptor: | 4-[ethyl(methyl)amino]-2-[methyl-(1-methylpiperidin-4-yl)amino]-~{N}-(1,3,5-trimethylpyrazol-4-yl)quinazoline-6-sulfonamide, Glycylpeptide N-tetradecanoyltransferase, MAGNESIUM ION, ... | | Authors: | Brannigan, J.A. | | Deposit date: | 2019-01-01 | | Release date: | 2020-05-06 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Novel Thienopyrimidine Inhibitors of Leishmania N -Myristoyltransferase with On-Target Activity in Intracellular Amastigotes.
J.Med.Chem., 63, 2020
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6QDE
 | | Leishmania major N-myristoyltransferase in complex with thienopyrimidine inhibitor IMP-0000877 | | Descriptor: | 3-[[6-~{tert}-butyl-2-[3-(dimethylamino)propyl-methyl-amino]thieno[3,2-d]pyrimidin-4-yl]-methyl-amino]propanenitrile, Glycylpeptide N-tetradecanoyltransferase, MAGNESIUM ION, ... | | Authors: | Brannigan, J.A. | | Deposit date: | 2019-01-01 | | Release date: | 2020-05-06 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Novel Thienopyrimidine Inhibitors of Leishmania N -Myristoyltransferase with On-Target Activity in Intracellular Amastigotes.
J.Med.Chem., 63, 2020
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6QFL
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6WNK
 | | Macrocyclic peptides TDI5575 that selectively inhibit the Mycobacterium tuberculosis proteasome | | Descriptor: | (12S,15S)-N-[(2-fluorophenyl)methyl]-10,13-dioxo-12-{2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl}-2-oxa-11,14-diazatricyclo[15.2.2.1~3,7~]docosa-1(19),3(22),4,6,17,20-hexaene-15-carboxamide, CITRIC ACID, DIMETHYLFORMAMIDE, ... | | Authors: | Hsu, H.C, Li, H. | | Deposit date: | 2020-04-22 | | Release date: | 2021-04-28 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.28 Å) | | Cite: | Macrocyclic Peptides that Selectively Inhibit the Mycobacterium tuberculosis Proteasome.
J.Med.Chem., 64, 2021
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7Q28
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