7RRD
| IDO1 IN COMPLEX WITH COMPOUND S-1 | 分子名称: | 3-[4-(1H-benzimidazol-2-yl)phenyl]-N-(4-fluorophenyl)oxetane-3-carboxamide, Indoleamine 2,3-dioxygenase 1 | 著者 | Lesburg, C.A. | 登録日 | 2021-08-09 | 公開日 | 2022-08-24 | 実験手法 | X-RAY DIFFRACTION (2.76 Å) | 主引用文献 | Oxetane promise delivered: discovery of long acting IDO1 inhibitors suitable for Q3W oral or parenteral dosing To Be Published
|
|
7RRC
| IDO1 IN COMPLEX WITH COMPOUND 14 | 分子名称: | Indoleamine 2,3-dioxygenase 1, N-(4-fluorophenyl)-3-{4-[4-(hydroxymethyl)-6-(trifluoromethyl)pyridin-3-yl]phenyl}oxetane-3-carboxamide | 著者 | Lesburg, C.A. | 登録日 | 2021-08-09 | 公開日 | 2022-03-16 | 最終更新日 | 2022-05-11 | 実験手法 | X-RAY DIFFRACTION (2.18 Å) | 主引用文献 | Oxetane Promise Delivered: Discovery of Long-Acting IDO1 Inhibitors Suitable for Q3W Oral or Parenteral Dosing. J.Med.Chem., 65, 2022
|
|
7RRB
| IDO1 IN COMPLEX WITH COMPOUND 9 | 分子名称: | 3-[4-(6-cyclopropylpyridin-3-yl)phenyl]-N-(4-fluorophenyl)oxetane-3-carboxamide, Indoleamine 2,3-dioxygenase 1 | 著者 | Lesburg, C.A. | 登録日 | 2021-08-09 | 公開日 | 2022-03-16 | 最終更新日 | 2022-05-11 | 実験手法 | X-RAY DIFFRACTION (2.69 Å) | 主引用文献 | Oxetane Promise Delivered: Discovery of Long-Acting IDO1 Inhibitors Suitable for Q3W Oral or Parenteral Dosing. J.Med.Chem., 65, 2022
|
|
5HJP
| Identification of LXRbeta selective agonists for the treatment of Alzheimer's Disease | 分子名称: | 2-chloro-4-{1'-[(2R)-2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]-4,4'-bipiperidin-1-yl}-N,N-dimethylbenzamide, DI(HYDROXYETHYL)ETHER, Oxysterols receptor LXR-beta, ... | 著者 | Parthasarathy, G, Klein, D. | 登録日 | 2016-01-13 | 公開日 | 2016-04-06 | 最終更新日 | 2024-03-06 | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | 主引用文献 | Identification and in Vivo Evaluation of Liver X Receptor beta-Selective Agonists for the Potential Treatment of Alzheimer's Disease. J.Med.Chem., 59, 2016
|
|
5HJS
| Identification of LXRbeta selective agonists for the treatment of Alzheimer's Disease | 分子名称: | 2-chloro-4-{1'-[(2R)-2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]-4,4'-bipiperidin-1-yl}-N,N-dimethylbenzamide, Nuclear receptor coactivator 1, Oxysterols receptor LXR-alpha, ... | 著者 | Parthasarathy, G, Klein, D. | 登録日 | 2016-01-13 | 公開日 | 2016-04-06 | 最終更新日 | 2024-03-06 | 実験手法 | X-RAY DIFFRACTION (1.72 Å) | 主引用文献 | Identification and in Vivo Evaluation of Liver X Receptor beta-Selective Agonists for the Potential Treatment of Alzheimer's Disease. J.Med.Chem., 59, 2016
|
|
7NA3
| HDM2 in complex with compound 62 | 分子名称: | 3-[4-(5-chloropyridin-3-yl)-2-[(2S)-1-methoxypropan-2-yl]-3-{(1R)-1-[(1r,4R)-4-methylcyclohexyl]ethyl}-3H-imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazol-5(4H)-one, Isoform 11 of E3 ubiquitin-protein ligase Mdm2, SULFATE ION | 著者 | Scapin, G. | 登録日 | 2021-06-19 | 公開日 | 2021-11-10 | 最終更新日 | 2024-05-22 | 実験手法 | X-RAY DIFFRACTION (2.21 Å) | 主引用文献 | Discovery of MK-4688 : an Efficient Inhibitor of the HDM2-p53 Protein-Protein Interaction. J.Med.Chem., 64, 2021
|
|
7NA2
| HDM2 in complex with compound 56 | 分子名称: | 3-[4-(5-chloropyridin-3-yl)-2-[(4aR,7aR)-hexahydrocyclopenta[b][1,4]oxazin-4(4aH)-yl]-3-{[(1r,4R)-4-methylcyclohexyl]methyl}-3H-imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazol-5(4H)-one, Isoform 11 of E3 ubiquitin-protein ligase Mdm2 | 著者 | Scapin, G. | 登録日 | 2021-06-19 | 公開日 | 2021-11-10 | 最終更新日 | 2024-05-22 | 実験手法 | X-RAY DIFFRACTION (1.86 Å) | 主引用文献 | Discovery of MK-4688 : an Efficient Inhibitor of the HDM2-p53 Protein-Protein Interaction. J.Med.Chem., 64, 2021
|
|
7NA4
| HDM2 in complex with compound 63 | 分子名称: | 3-[4-(5-chloropyridin-3-yl)-2-[(R)-cyclopropyl(ethoxy)methyl]-3-{(1R)-1-[(1r,4R)-4-methylcyclohexyl]ethyl}-3H-imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazol-5(4H)-one, CHLORIDE ION, GLYCEROL, ... | 著者 | Scapin, G. | 登録日 | 2021-06-19 | 公開日 | 2021-11-10 | 最終更新日 | 2024-05-22 | 実験手法 | X-RAY DIFFRACTION (1.84 Å) | 主引用文献 | Discovery of MK-4688 : an Efficient Inhibitor of the HDM2-p53 Protein-Protein Interaction. J.Med.Chem., 64, 2021
|
|
7NA1
| HDM2 in complex with compound 2 | 分子名称: | 8-(1-benzothiophen-5-yl)-7-[(4-chlorophenyl)methyl]-6-{[(1R)-1-cyclopropylethyl]amino}-7H-purine-2-carboxylic acid, CITRIC ACID, E3 ubiquitin-protein ligase Mdm2, ... | 著者 | Scapin, G. | 登録日 | 2021-06-19 | 公開日 | 2021-11-10 | 最終更新日 | 2024-05-22 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | Discovery of MK-4688 : an Efficient Inhibitor of the HDM2-p53 Protein-Protein Interaction. J.Med.Chem., 64, 2021
|
|
6OCO
| HUMAN PI3KDELTA IN COMPLEX WITH COMPOUND 6 | 分子名称: | 4-[(1S,4S)-5-(3-chlorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(pyridin-3-yl)pyrimidine-5-carbonitrile, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | 著者 | Lesburg, C.A, Augustin, M.A. | 登録日 | 2019-03-25 | 公開日 | 2019-12-11 | 最終更新日 | 2024-03-13 | 実験手法 | X-RAY DIFFRACTION (2.58 Å) | 主引用文献 | Discovery and optimization of heteroaryl piperazines as potent and selective PI3K delta inhibitors. Bioorg.Med.Chem.Lett., 30, 2020
|
|
6MUM
| Murine PI3K delta kinsae domain - cpd 3 | 分子名称: | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform, [(3S)-3-{[8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-9H-purin-6-yl]oxy}pyrrolidin-1-yl](oxan-4-yl)methanone | 著者 | Fischmann, T.O. | 登録日 | 2018-10-23 | 公開日 | 2019-05-01 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (3.06 Å) | 主引用文献 | Structure Overhaul Affords a Potent Purine PI3K delta Inhibitor with Improved Tolerability. J.Med.Chem., 62, 2019
|
|
6OCU
| HUMAN PI3KDELTA IN COMPLEX WITH COMPOUND 29 | 分子名称: | 5-{(3R)-3-methyl-4-[(1R,2R)-2-methylcyclopropane-1-carbonyl]piperazin-1-yl}-3-(1-methyl-1H-pyrazol-4-yl)pyrazine-2-carbonitrile, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | 著者 | Lesburg, C.A, Augustin, M.A. | 登録日 | 2019-03-25 | 公開日 | 2019-12-11 | 最終更新日 | 2024-03-13 | 実験手法 | X-RAY DIFFRACTION (2.77 Å) | 主引用文献 | Discovery and optimization of heteroaryl piperazines as potent and selective PI3K delta inhibitors. Bioorg.Med.Chem.Lett., 30, 2020
|
|
6MUL
| Murine PI3K delta kinsae domain - cpd 1 | 分子名称: | 1-{1-[8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-9H-purin-6-yl]piperidin-4-yl}-1,3-dihydro-2H-imidazo[4,5-b]pyridin-2-one, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | 著者 | Fischmann, T.O. | 登録日 | 2018-10-23 | 公開日 | 2019-05-01 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (3.09 Å) | 主引用文献 | Structure Overhaul Affords a Potent Purine PI3K delta Inhibitor with Improved Tolerability. J.Med.Chem., 62, 2019
|
|
7M0K
| HPK1 IN COMPLEX WITH COMPOUND 1 | 分子名称: | 4-anilino-2-[(6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyrimidine-5-carboxamide, Mitogen-activated protein kinase kinase kinase kinase 1 | 著者 | Lesburg, C.A. | 登録日 | 2021-03-11 | 公開日 | 2021-04-07 | 最終更新日 | 2024-04-03 | 実験手法 | X-RAY DIFFRACTION (2.01 Å) | 主引用文献 | Discovery of Diaminopyrimidine Carboxamide HPK1 Inhibitors as Preclinical Immunotherapy Tool Compounds. Acs Med.Chem.Lett., 12, 2021
|
|
7M0M
| HPK1 IN COMPLEX WITH COMPOUND 1 | 分子名称: | 4-[2-fluoro-6-(trifluoromethyl)anilino]-2-[(6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyrimidine-5-carboxamide, Mitogen-activated protein kinase kinase kinase kinase 1 | 著者 | Lesburg, C.A. | 登録日 | 2021-03-11 | 公開日 | 2021-04-07 | 最終更新日 | 2024-04-03 | 実験手法 | X-RAY DIFFRACTION (1.93 Å) | 主引用文献 | Discovery of Diaminopyrimidine Carboxamide HPK1 Inhibitors as Preclinical Immunotherapy Tool Compounds. Acs Med.Chem.Lett., 12, 2021
|
|
7M0L
| HPK1 IN COMPLEX WITH COMPOUND 1 | 分子名称: | 4-(2-bromoanilino)-2-[(6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyrimidine-5-carboxamide, Mitogen-activated protein kinase kinase kinase kinase 1 | 著者 | Lesburg, C.A. | 登録日 | 2021-03-11 | 公開日 | 2021-04-07 | 最終更新日 | 2024-04-03 | 実験手法 | X-RAY DIFFRACTION (2.43 Å) | 主引用文献 | Discovery of Diaminopyrimidine Carboxamide HPK1 Inhibitors as Preclinical Immunotherapy Tool Compounds. Acs Med.Chem.Lett., 12, 2021
|
|
7LM2
| HUMAN PI3KDELTA IN COMPLEX WITH COMPOUND 3C | 分子名称: | 1,2-ETHANEDIOL, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform, ... | 著者 | Lesburg, C.A, Augustin, M. | 登録日 | 2021-02-05 | 公開日 | 2021-04-21 | 最終更新日 | 2024-04-03 | 実験手法 | X-RAY DIFFRACTION (2.79 Å) | 主引用文献 | Projected Dose Optimization of Amino- and Hydroxypyrrolidine Purine PI3K delta Immunomodulators. J.Med.Chem., 64, 2021
|
|
7JIU
| HUMAN PI3KDELTA IN COMPLEX WITH COMPOUND 2F | 分子名称: | (3S)-3-benzyl-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)-9H-purin-6-yl]-3-methyl-1,3-dihydro-2H-indol-2-one, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | 著者 | Lesburg, C.A, Augustin, M. | 登録日 | 2020-07-23 | 公開日 | 2021-06-30 | 最終更新日 | 2024-04-03 | 実験手法 | X-RAY DIFFRACTION (2.12 Å) | 主引用文献 | Optimization of Versatile Oxindoles as Selective PI3K delta Inhibitors. Acs Med.Chem.Lett., 11, 2020
|
|
7JIS
| HUMAN PI3KDELTA IN COMPLEX WITH COMPOUND 2F | 分子名称: | (3S)-3-benzyl-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)-9H-purin-6-yl]-3-methyl-1,3-dihydro-2H-indol-2-one, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | 著者 | Lesburg, C.A, Augustin, M. | 登録日 | 2020-07-23 | 公開日 | 2020-12-30 | 最終更新日 | 2024-04-03 | 実験手法 | X-RAY DIFFRACTION (2.42 Å) | 主引用文献 | Optimization of Versatile Oxindoles as Selective PI3K delta Inhibitors. Acs Med.Chem.Lett., 11, 2020
|
|
7L26
| HPK1 IN COMPLEX WITH COMPOUND 38 | 分子名称: | 6-(2-fluoro-6-methylphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indazole-5-carbonitrile, Mitogen-activated protein kinase kinase kinase kinase 1 | 著者 | Lesburg, C.A. | 登録日 | 2020-12-16 | 公開日 | 2021-03-17 | 最終更新日 | 2024-04-03 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | Identification of Potent Reverse Indazole Inhibitors for HPK1. Acs Med.Chem.Lett., 12, 2021
|
|
7L24
| HPK1 IN COMPLEX WITH COMPOUND 11 | 分子名称: | 6-(2-fluoro-6-methoxyphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-c]pyridine, Mitogen-activated protein kinase kinase kinase kinase 1 | 著者 | Lesburg, C.A. | 登録日 | 2020-12-16 | 公開日 | 2021-03-17 | 最終更新日 | 2024-04-03 | 実験手法 | X-RAY DIFFRACTION (2.68 Å) | 主引用文献 | Identification of Potent Reverse Indazole Inhibitors for HPK1. Acs Med.Chem.Lett., 12, 2021
|
|
7L25
| HPK1 IN COMPLEX WITH COMPOUND 18 | 分子名称: | 1,2-ETHANEDIOL, 6-(2-fluoro-6-methoxyphenyl)-1-[6-(4-methylpiperazin-1-yl)pyridin-2-yl]-1H-pyrazolo[4,3-c]pyridine, Mitogen-activated protein kinase kinase kinase kinase 1 | 著者 | Lesburg, C.A. | 登録日 | 2020-12-16 | 公開日 | 2021-03-17 | 最終更新日 | 2024-04-03 | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | 主引用文献 | Identification of Potent Reverse Indazole Inhibitors for HPK1. Acs Med.Chem.Lett., 12, 2021
|
|
7K15
| Crystal structure of the Human Leukotriene B4 Receptor 1 in Complex with Selective Antagonist MK-D-046 | 分子名称: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, FLAVIN MONONUCLEOTIDE, HEXAETHYLENE GLYCOL, ... | 著者 | Michaelian, N, Han, G.W, Cherezov, V. | 登録日 | 2020-09-07 | 公開日 | 2021-02-17 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (2.88 Å) | 主引用文献 | Structural insights on ligand recognition at the human leukotriene B4 receptor 1. Nat Commun, 12, 2021
|
|
6VLU
| Factor XIa in complex with compound 7 | 分子名称: | CITRIC ACID, Coagulation factor XIa light chain, N-cyclohexyl-D-leucyl-N-[(1-aminoisoquinolin-6-yl)methyl]-4,4-difluoro-L-prolinamide | 著者 | Lesburg, C.A, Fradera, X. | 登録日 | 2020-01-27 | 公開日 | 2020-05-06 | 最終更新日 | 2020-10-07 | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | 主引用文献 | Augmenting Hit Identification by Virtual Screening Techniques in Small Molecule Drug Discovery. J.Chem.Inf.Model., 60, 2020
|
|