6DXK
 
 | | Glucocorticoid Receptor in complex with Compound 11 | | 分子名称: | (8S,11R,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-17-(3,3-dimethylbut-1-yn-1-yl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-one (non-preferred name), Glucocorticoid receptor | | 著者 | Rew, Y, Du, X, Eksterowicz, J, Zhou, H, Jahchan, N, Zhu, L, Yan, X, Kawai, H, McGee, L.R, Medina, J.C, Huang, T, Chen, C, Zavorotinskaya, T, Sutimantanapi, D, Waszczuk, J, Jackson, E, Huang, E, Ye, Q, Fantin, V.R, Daqing, S. | | 登録日 | 2018-06-29 | | 公開日 | 2018-10-03 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (3.05 Å) | | 主引用文献 | Discovery of a Potent and Selective Steroidal Glucocorticoid Receptor Antagonist (ORIC-101).
J. Med. Chem., 61, 2018
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4JV7
 | | Co-crystal structure of MDM2 with inhibitor (2S,5R,6S)-2-benzyl-5,6-bis(4-bromophenyl)-4-methylmorpholin-3-one | | 分子名称: | (2S,5R,6S)-2-benzyl-5,6-bis(4-bromophenyl)-4-methylmorpholin-3-one, E3 ubiquitin-protein ligase Mdm2, SULFATE ION | | 著者 | Huang, X, Gonzalez-Lopez de Turiso, F, Sun, D, Yosup, R, Bartberger, M.D, Beck, H.P, Cannon, J, Shaffer, P, Oliner, J.D, Olson, S.H, Medina, J.C. | | 登録日 | 2013-03-25 | | 公開日 | 2013-05-01 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Rational Design and Binding Mode Duality of MDM2-p53 Inhibitors.
J.Med.Chem., 56, 2013
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4JVR
 | | Co-crystal structure of MDM2 with inhibitor (2'S,3R,4'S,5'R)-N-(2-aminoethyl)-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxamide | | 分子名称: | (2'S,3R,4'S,5'R)-N-(2-aminoethyl)-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxamide, E3 ubiquitin-protein ligase Mdm2 | | 著者 | Huang, X, Gonzalez-Lopez de Turiso, F, Sun, D, Yosup, R, Bartberger, M.D, Beck, H.P, Cannon, J, Shaffer, P, Oliner, J.D, Olson, S.H, Medina, J.C. | | 登録日 | 2013-03-26 | | 公開日 | 2013-05-01 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Rational Design and Binding Mode Duality of MDM2-p53 Inhibitors.
J.Med.Chem., 56, 2013
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4JVE
 | | Co-crystal structure of MDM2 with inhibitor (2R,3E)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-(4-fluorobenzyl)-5-oxomorpholin-4-yl]pent-3-enoic acid | | 分子名称: | (2R,3E)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-(4-fluorobenzyl)-5-oxomorpholin-4-yl]pent-3-enoic acid, E3 ubiquitin-protein ligase Mdm2 | | 著者 | Huang, X, Gonzalez-Lopez de Turiso, F, Sun, D, Yosup, R, Bartberger, M.D, Beck, H.P, Cannon, J, Shaffer, P, Oliner, J.D, Olson, S.H, Medina, J.C. | | 登録日 | 2013-03-25 | | 公開日 | 2013-05-01 | | 最終更新日 | 2013-06-05 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | Rational Design and Binding Mode Duality of MDM2-p53 Inhibitors.
J.Med.Chem., 56, 2013
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4JV9
 | | Co-crystal structure of MDM2 with inhibitor (2S,5R,6S)-2-benzyl-5,6-bis(4-chlorophenyl)-4-methylmorpholin-3-one | | 分子名称: | (2S,5R,6S)-2-benzyl-5,6-bis(4-chlorophenyl)-4-methylmorpholin-3-one, E3 ubiquitin-protein ligase Mdm2, SULFATE ION | | 著者 | Huang, X, Gonzalez-Lopez de Turiso, F, Sun, D, Yosup, R, Bartberger, M.D, Beck, H.P, Cannon, J, Shaffer, P, Oliner, J.D, Olson, S.H, Medina, J.C. | | 登録日 | 2013-03-25 | | 公開日 | 2013-05-01 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | Rational Design and Binding Mode Duality of MDM2-p53 Inhibitors.
J.Med.Chem., 56, 2013
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4TTH
 | | Crystal structure of a CDK6/Vcyclin complex with inhibitor bound | | 分子名称: | 9-cyclopentyl-N-(5-piperazin-1-ylpyridin-2-yl)pyrido[4,5]pyrrolo[1,2-d]pyrimidin-2-amine, Cyclin homolog, Cyclin-dependent kinase 6 | | 著者 | Piper, D.E, Walker, N, Wang, Z. | | 登録日 | 2014-06-20 | | 公開日 | 2014-08-06 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (2.9 Å) | | 主引用文献 | Discovery of AMG 925, a FLT3 and CDK4 dual kinase inhibitor with preferential affinity for the activated state of FLT3.
J.Med.Chem., 57, 2014
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4WWP
 | | Crystal structure of human PI3K-gamma in complex with pyridinylquinoline inhibitor N-{(1S)-1-[8-chloro-2-(2-methylpyridin-3-yl)quinolin-3-yl]ethyl}-9H-purin-6-amine | | 分子名称: | GLYCEROL, N-{(1S)-1-[8-chloro-2-(2-methylpyridin-3-yl)quinolin-3-yl]ethyl}-9H-purin-6-amine, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, ... | | 著者 | Whittington, D.A, Tang, J, Yakowec, P. | | 登録日 | 2014-11-11 | | 公開日 | 2014-12-17 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | Discovery and in Vivo Evaluation of (S)-N-(1-(7-Fluoro-2-(pyridin-2-yl)quinolin-3-yl)ethyl)-9H-purin-6-amine (AMG319) and Related PI3K delta Inhibitors for Inflammation and Autoimmune Disease.
J.Med.Chem., 58, 2015
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4WT2
 | | Co-crystal Structure of MDM2 in Complex with AM-7209 | | 分子名称: | 4-({[(3R,5R,6S)-1-[(1S)-2-(tert-butylsulfonyl)-1-cyclopropylethyl]-6-(4-chloro-3-fluorophenyl)-5-(3-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetyl}amino)-2-methoxybenzoic acid, E3 ubiquitin-protein ligase Mdm2, SULFATE ION | | 著者 | Shaffer, P.L, Huang, X, Yakowec, P, Long, A.M. | | 登録日 | 2014-10-30 | | 公開日 | 2014-12-03 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (1.42 Å) | | 主引用文献 | Discovery of AM-7209, a Potent and Selective 4-Amidobenzoic Acid Inhibitor of the MDM2-p53 Interaction.
J.Med.Chem., 57, 2014
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4WWN
 | | Crystal structure of human PI3K-gamma in complex with (S)-N-(1-(7-fluoro-2-(pyridin-2-yl)quinolin-3-yl)ethyl)-9H-purin-6-amine AMG319 inhibitor | | 分子名称: | N-{(1S)-1-[7-fluoro-2-(pyridin-2-yl)quinolin-3-yl]ethyl}-9H-purin-6-amine, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, SULFATE ION | | 著者 | Whittington, D.A, Tang, J, Yakowec, P. | | 登録日 | 2014-11-11 | | 公開日 | 2014-12-17 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | | 主引用文献 | Discovery and in Vivo Evaluation of (S)-N-(1-(7-Fluoro-2-(pyridin-2-yl)quinolin-3-yl)ethyl)-9H-purin-6-amine (AMG319) and Related PI3K delta Inhibitors for Inflammation and Autoimmune Disease.
J.Med.Chem., 58, 2015
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4WWO
 | | Crystal structure of human PI3K-gamma in complex with phenylquinoline inhibitor N-{(1S)-1-[8-chloro-2-(3-fluorophenyl)quinolin-3-yl]ethyl}-9H-purin-6-amine | | 分子名称: | N-{(1S)-1-[8-chloro-2-(3-fluorophenyl)quinolin-3-yl]ethyl}-9H-purin-6-amine, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, SULFATE ION | | 著者 | Whittington, D.A, Tang, J, Yakowec, P. | | 登録日 | 2014-11-11 | | 公開日 | 2014-12-17 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | Discovery and in Vivo Evaluation of (S)-N-(1-(7-Fluoro-2-(pyridin-2-yl)quinolin-3-yl)ethyl)-9H-purin-6-amine (AMG319) and Related PI3K delta Inhibitors for Inflammation and Autoimmune Disease.
J.Med.Chem., 58, 2015
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6UD2
 | | co-crystal structure of compound 1 bound to human Mcl-1 | | 分子名称: | (4S,7aR,9aR,10S,11E,18R)-6'-chloro-10-[2-(3,3-difluoroazetidin-1-yl)ethoxy]-N-(dimethylsulfamoyl)-18-hydroxy-15-methyl-16-oxo-3',4',7,7a,8,9,9a,10,13,14,15,16,17,18-tetradecahydro-2'H,3H,5H-spiro[1,19-(ethanediylidene)cyclobuta[n][1,4]oxazepino[4,3-a][1,8]diazacyclohexadecine-4,1'-naphthalene]-18-carboxamide, Induced myeloid leukemia cell differentiation protein Mcl-1 | | 著者 | Huang, X, Whittington, D. | | 登録日 | 2019-09-18 | | 公開日 | 2019-12-04 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Discovery and in Vivo Evaluation of Macrocyclic Mcl-1 Inhibitors Featuring an alpha-Hydroxy Phenylacetic Acid Pharmacophore or Bioisostere.
J.Med.Chem., 62, 2019
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5KAE
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5EDS
 | | Crystal structure of human PI3K-gamma in complex with benzimidazole inhibitor 5 | | 分子名称: | 4-azanyl-6-[[(1~{S})-1-[6-fluoranyl-1-(3-methylsulfonylphenyl)benzimidazol-2-yl]ethyl]amino]pyrimidine-5-carbonitrile, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, SULFATE ION | | 著者 | Whittington, D.A, Tang, J, Yakowec, P. | | 登録日 | 2015-10-21 | | 公開日 | 2015-12-30 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | | 主引用文献 | Discovery, Optimization, and in Vivo Evaluation of Benzimidazole Derivatives AM-8508 and AM-9635 as Potent and Selective PI3K delta Inhibitors.
J.Med.Chem., 59, 2016
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6UDI
 | | X-ray co-crystal structure of compound 20 with Mcl-1 | | 分子名称: | (4S,7aR,9aR,10S,11E,18R)-6'-chloro-N-(dimethylsulfamoyl)-18-hydroxy-10-methoxy-15-methyl-16-oxo-3',4',7,7a,8,9,9a,10,13,14,15,16,17,18-tetradecahydro-2'H,3H,5H-spiro[1,19-(ethanediylidene)cyclobuta[n][1,4]oxazepino[4,3-a][1,8]diazacyclohexadecine-4,1'-naphthalene]-18-carboxamide, Induced myeloid leukemia cell differentiation protein Mcl-1 | | 著者 | Huang, X, Whittington, D. | | 登録日 | 2019-09-19 | | 公開日 | 2019-12-04 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (1.94 Å) | | 主引用文献 | Discovery and in Vivo Evaluation of Macrocyclic Mcl-1 Inhibitors Featuring an alpha-Hydroxy Phenylacetic Acid Pharmacophore or Bioisostere.
J.Med.Chem., 62, 2019
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6UDY
 | | X-ray co-crystal structure of compound 5 with Mcl-1 | | 分子名称: | (3S)-6'-chloro-5-(cyclobutylmethyl)-3',4,4',5-tetrahydro-2H,2'H-spiro[1,5-benzoxazepine-3,1'-naphthalene]-7-carboxylic acid, Induced myeloid leukemia cell differentiation protein Mcl-1 | | 著者 | Huang, X. | | 登録日 | 2019-09-19 | | 公開日 | 2019-12-11 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Discovery and in Vivo Evaluation of Macrocyclic Mcl-1 Inhibitors Featuring an alpha-Hydroxy Phenylacetic Acid Pharmacophore or Bioisostere.
J.Med.Chem., 62, 2019
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6UDX
 | | X-ray co-crystal structure of compound 7 with Mcl-1 | | 分子名称: | (2R)-[(3S)-6'-chloro-5-(cyclobutylmethyl)-3',4,4',5-tetrahydro-2H,2'H-spiro[1,5-benzoxazepine-3,1'-naphthalen]-7-yl](hydroxy)acetic acid, Induced myeloid leukemia cell differentiation protein Mcl-1 | | 著者 | Huang, X. | | 登録日 | 2019-09-19 | | 公開日 | 2019-12-11 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Discovery and in Vivo Evaluation of Macrocyclic Mcl-1 Inhibitors Featuring an alpha-Hydroxy Phenylacetic Acid Pharmacophore or Bioisostere.
J.Med.Chem., 62, 2019
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6UDT
 | | X-ray co-crystal structure of compound 10 bound to human Mcl-1 | | 分子名称: | (4S,7aR,9aR,10S,11E,18R)-6'-chloro-10,18-dihydroxy-15-methyl-16-oxo-3',4',7,7a,8,9,9a,10,13,14,15,16,17,18-tetradecahydro-2'H,3H,5H-spiro[1,19-(ethanediylidene)cyclobuta[n][1,4]oxazepino[4,3-a][1,8]diazacyclohexadecine-4,1'-naphthalene]-18-carboxylic acid, Induced myeloid leukemia cell differentiation protein Mcl-1 | | 著者 | Huang, X, Whittington, D. | | 登録日 | 2019-09-19 | | 公開日 | 2019-12-04 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | | 主引用文献 | Discovery and in Vivo Evaluation of Macrocyclic Mcl-1 Inhibitors Featuring an alpha-Hydroxy Phenylacetic Acid Pharmacophore or Bioisostere.
J.Med.Chem., 62, 2019
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6UDU
 | | X-ray co-crystal structure of compound 8 bound to human Mcl-1 | | 分子名称: | (4S,11E,17R)-6'-chloro-17-hydroxy-14-methyl-15-oxo-3',4',8,9,10,13,14,15,16,17-decahydro-2'H,3H,5H,7H-spiro[1,18-(ethanediylidene)[1,4]oxazepino[4,3-a][1,8]diazacyclopentadecine-4,1'-naphthalene]-17-carboxylic acid, Induced myeloid leukemia cell differentiation protein Mcl-1 | | 著者 | Huang, X, Whittington, D. | | 登録日 | 2019-09-19 | | 公開日 | 2019-12-04 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | | 主引用文献 | Discovery and in Vivo Evaluation of Macrocyclic Mcl-1 Inhibitors Featuring an alpha-Hydroxy Phenylacetic Acid Pharmacophore or Bioisostere.
J.Med.Chem., 62, 2019
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6UDV
 | | X-ray co-crystal structure of compound 3 bound to human Mcl-1 | | 分子名称: | (4S,7aR,9aR,10S,11E,14S,15R)-6'-chloro-10-hydroxy-14,15-dimethyl-3',4',7a,8,9,9a,10,13,14,15-decahydro-2'H,3H,5H-spiro[1,19-(ethanediylidene)-16lambda~6~-cyclobuta[i][1,4]oxazepino[3,4-f][1,2,7]thiadiazacyclohexadecine-4,1'-naphthalene]-16,16,18(7H,17H)-trione, Induced myeloid leukemia cell differentiation protein Mcl-1 | | 著者 | Huang, X, Whittington, D. | | 登録日 | 2019-09-19 | | 公開日 | 2019-12-04 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (1.35 Å) | | 主引用文献 | Discovery and in Vivo Evaluation of Macrocyclic Mcl-1 Inhibitors Featuring an alpha-Hydroxy Phenylacetic Acid Pharmacophore or Bioisostere.
J.Med.Chem., 62, 2019
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4ERF
 | | crystal structure of MDM2 (17-111) in complex with compound 29 (AM-8553) | | 分子名称: | E3 ubiquitin-protein ligase Mdm2, {(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S,3S)-2-hydroxypentan-3-yl]-3-methyl-2-oxopiperidin-3-yl}acetic acid | | 著者 | Huang, X. | | 登録日 | 2012-04-20 | | 公開日 | 2012-05-23 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Structure-based design of novel inhibitors of the MDM2-p53 interaction.
J.Med.Chem., 55, 2012
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4ERE
 | | crystal structure of MDM2 (17-111) in complex with compound 23 | | 分子名称: | E3 ubiquitin-protein ligase Mdm2, SULFATE ION, [(3R,5R,6S)-1-[(2S)-1-tert-butoxy-1-oxobutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-2-oxopiperidin-3-yl]acetic acid | | 著者 | Huang, X. | | 登録日 | 2012-04-20 | | 公開日 | 2012-05-23 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Structure-based design of novel inhibitors of the MDM2-p53 interaction.
J.Med.Chem., 55, 2012
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4FJY
 | | Crystal structure of PI3K-gamma in complex with quinoline-indoline inhibitor 24f | | 分子名称: | 4-[3,3-dimethyl-6-(morpholin-4-yl)-2,3-dihydro-1H-indol-1-yl]-7-fluoro-3-methyl-2-(pyridin-3-yl)quinoline, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, SULFATE ION | | 著者 | Whittington, D.A, Tang, J, Yakowec, P. | | 登録日 | 2012-06-12 | | 公開日 | 2012-10-24 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (2.9 Å) | | 主引用文献 | Discovery and in Vivo Evaluation of Dual PI3K-beta/delta inhibitors
J.Med.Chem., 55, 2012
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4FJZ
 | | Crystal structure of PI3K-gamma in complex with pyrrolo-pyridine inhibitor 63 | | 分子名称: | 1'-[7-fluoro-3-methyl-2-(pyridin-2-yl)quinolin-4-yl]-6'-(morpholin-4-yl)-1',2,2',3,5,6-hexahydrospiro[pyran-4,3'-pyrrolo[3,2-b]pyridine], Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, SULFATE ION | | 著者 | Whittington, D.A, Tang, J, Yakowec, P. | | 登録日 | 2012-06-12 | | 公開日 | 2012-10-24 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (3 Å) | | 主引用文献 | Discovery and in Vivo Evaluation of Dual PI3K-beta/delta inhibitors
J.Med.Chem., 55, 2012
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4OAS
 | | co-crystal structure of MDM2 (17-111) in complex with compound 25 | | 分子名称: | E3 ubiquitin-protein ligase Mdm2, SULFATE ION, [(3R,5R,6S)-1-[(2S)-1-(tert-butylsulfonyl)butan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetic acid | | 著者 | Huang, X. | | 登録日 | 2014-01-06 | | 公開日 | 2014-02-19 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Discovery of AMG 232, a Potent, Selective, and Orally Bioavailable MDM2-p53 Inhibitor in Clinical Development.
J.Med.Chem., 57, 2014
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4ODE
 | | Co-Crystal Structure of MDM2 with Inhibitor Compound 4 | | 分子名称: | (2-{[(3R,5R,6S)-1-[(1S)-2-(tert-butylsulfonyl)-1-cyclopropylethyl]-6-(4-chloro-3-fluorophenyl)-5-(3-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]methyl}-1,3-thiazol-5-yl)acetic acid, E3 ubiquitin-protein ligase Mdm2, SULFATE ION | | 著者 | Shaffer, P.L, Huang, X, Yakowec, P, Long, A.M. | | 登録日 | 2014-01-10 | | 公開日 | 2014-04-02 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Novel Inhibitors of the MDM2-p53 Interaction Featuring Hydrogen Bond Acceptors as Carboxylic Acid Isosteres.
J.Med.Chem., 57, 2014
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