6O4U
 
 | | Co-crystal structure of Mcl1 with inhibitor | | 分子名称: | (2~{S})-4-(cyclobutylmethyl)-2-(2,4-dichlorophenyl)-~{N}-(2-methylpropylsulfonyl)-2,3-dihydro-1,4-benzoxazine-6-carboxamide, Induced myeloid leukemia cell differentiation protein Mcl-1 | | 著者 | Huang, X. | | 登録日 | 2019-03-01 | | 公開日 | 2020-03-04 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Conformational Restriction Toward the Discovery of Macrocyclic MCL1 Inhibitors that Display Efficacy in Mouse Xenograft Models
To Be Published
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6OQC
 | | Crystal structure of Mcl1 with inhibitor 9 | | 分子名称: | (4S,7aR,9aR,10S,11E,15R)-6'-chloro-10-hydroxy-15-methyl-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. | | 登録日 | 2019-04-26 | | 公開日 | 2019-05-15 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | AMG 176, a Selective MCL1 Inhibitor, Is Effective in Hematologic Cancer Models Alone and in Combination with Established Therapies.
CANCER DISCOV, 8, 2018
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4K4F
 | | Co-crystal structure of TNKS1 with compound 18 [4-[(4S)-5,5-dimethyl-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-N-(quinolin-8-yl)benzamide] | | 分子名称: | 4-[(4S)-5,5-dimethyl-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-N-(quinolin-8-yl)benzamide, Tankyrase-1, ZINC ION | | 著者 | Huang, X, Bregman, H, Wilson, C, DiMauro, E, Gunaydin, H. | | 登録日 | 2013-04-12 | | 公開日 | 2013-06-05 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (2.9 Å) | | 主引用文献 | Discovery of novel, induced-pocket binding oxazolidinones as potent, selective, and orally bioavailable tankyrase inhibitors.
J.Med.Chem., 56, 2013
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4K4E
 | | Co-crystal structure of tnks1 with compound 52 [N~2-(5-chloro-2-methoxyphenyl)-N-[trans-4-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)cyclohexyl]glycinamide] | | 分子名称: | N~2~-(5-chloro-2-methoxyphenyl)-N-[trans-4-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)cyclohexyl]glycinamide, Tankyrase-1, ZINC ION | | 著者 | Huang, X. | | 登録日 | 2013-04-12 | | 公開日 | 2013-06-05 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | Discovery of novel, induced-pocket binding oxazolidinones as potent, selective, and orally bioavailable tankyrase inhibitors.
J.Med.Chem., 56, 2013
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1EG3
 | | STRUCTURE OF A DYSTROPHIN WW DOMAIN FRAGMENT IN COMPLEX WITH A BETA-DYSTROGLYCAN PEPTIDE | | 分子名称: | DYSTROPHIN | | 著者 | Huang, X, Poy, F, Zhang, R, Joachimiak, A, Sudol, M, Eck, M.J. | | 登録日 | 2000-02-11 | | 公開日 | 2000-08-23 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Structure of a WW domain containing fragment of dystrophin in complex with beta-dystroglycan.
Nat.Struct.Biol., 7, 2000
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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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3O50
 | | Crystal structure of benzamide 9 bound to AuroraA | | 分子名称: | N-{3-methyl-4-[(3-pyrimidin-4-ylpyridin-2-yl)oxy]phenyl}-3-(trifluoromethyl)benzamide, cDNA FLJ58295, highly similar to Serine/threonine-protein kinase 6 | | 著者 | Huang, X. | | 登録日 | 2010-07-27 | | 公開日 | 2010-08-18 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Discovery of a potent, selective, and orally bioavailable pyridinyl-pyrimidine phthalazine aurora kinase inhibitor.
J.Med.Chem., 53, 2010
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3O51
 | | Crystal structure of anthranilamide 10 bound to AuroraA | | 分子名称: | N-[4-({3-[5-fluoro-2-(methylideneamino)pyrimidin-4-yl]pyridin-2-yl}oxy)phenyl]-2-(phenylamino)benzamide, cDNA FLJ58295, highly similar to Serine/threonine-protein kinase 6 | | 著者 | Huang, X. | | 登録日 | 2010-07-27 | | 公開日 | 2010-08-18 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (3.2 Å) | | 主引用文献 | Discovery of a potent, selective, and orally bioavailable pyridinyl-pyrimidine phthalazine aurora kinase inhibitor.
J.Med.Chem., 53, 2010
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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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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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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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4QO4
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4OCC
 | | co-crystal structure of MDM2(17-111) in complex with compound 48 | | 分子名称: | E3 ubiquitin-protein ligase Mdm2, [(2R,5R,6R)-4-[(2S)-1-(tert-butylsulfonyl)butan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid | | 著者 | Huang, X. | | 登録日 | 2014-01-08 | | 公開日 | 2014-04-02 | | 最終更新日 | 2024-02-28 | | 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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3EAW
 | | Replacement of Val3 in Human Thymidylate Synthase Affects Its Kinetic Properties and Intracellular Stability | | 分子名称: | 1,2-ETHANEDIOL, SULFATE ION, Thymidylate synthase | | 著者 | Huang, X, Gibson, L.M, Bell, B.J, Lovelace, L.L, Pena, M.M, Berger, F.G, Berger, S.H. | | 登録日 | 2008-08-26 | | 公開日 | 2010-03-02 | | 最終更新日 | 2021-10-20 | | 実験手法 | X-RAY DIFFRACTION (1.86 Å) | | 主引用文献 | Replacement of Val3 in human thymidylate synthase affects its kinetic properties and intracellular stability .
Biochemistry, 49, 2010
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3EF9
 | | Replacement of Val3 in Human Thymidylate Synthase Affects Its Kinetic Properties and Intracellular Stability | | 分子名称: | SULFATE ION, Thymidylate synthase | | 著者 | Huang, X, Gibson, L.M, Bell, B.J, Lovelace, L.L, Pena, M.M, Berger, F.G, Berger, S.H. | | 登録日 | 2008-09-08 | | 公開日 | 2010-03-02 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (3.2 Å) | | 主引用文献 | Replacement of Val3 in human thymidylate synthase affects its kinetic properties and intracellular stability .
Biochemistry, 49, 2010
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3ED7
 | | Replacement of Val3 in Human Thymidylate Synthase Affects Its Kinetic Properties and Intracellular Stability | | 分子名称: | SULFATE ION, Thymidylate synthase | | 著者 | Huang, X, Gibson, L.M, Bell, B.J, Lovelace, L.L, Pena, M.M, Berger, F.G, Berger, S.H. | | 登録日 | 2008-09-02 | | 公開日 | 2010-03-02 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (1.56 Å) | | 主引用文献 | Replacement of Val3 in human thymidylate synthase affects its kinetic properties and intracellular stability .
Biochemistry, 49, 2010
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3EDW
 | | Replacement of Val3 in Human Thymidylate Synthase Affects Its Kinetic Properties and Intracellular Stability | | 分子名称: | SULFATE ION, Thymidylate synthase | | 著者 | Huang, X, Gibson, L.M, Bell, B.J, Lovelace, L.L, Pena, M.M, Berger, F.G, Berger, S.H. | | 登録日 | 2008-09-03 | | 公開日 | 2010-03-02 | | 最終更新日 | 2021-10-20 | | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | | 主引用文献 | Replacement of Val3 in human thymidylate synthase affects its kinetic properties and intracellular stability .
Biochemistry, 49, 2010
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6USN
 | | Co-crystal structure of SPR with compound 5 | | 分子名称: | (2-hydroxyphenyl)[3-methyl-1-(pyridin-2-yl)-1H-pyrazolo[3,4-b]pyridin-5-yl]methanone, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | | 著者 | Huang, X, Wang, K. | | 登録日 | 2019-10-28 | | 公開日 | 2019-12-11 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (2.773 Å) | | 主引用文献 | Virtual screening to identify potent sepiapterin reductase inhibitors.
Bioorg.Med.Chem.Lett., 30, 2020
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4QOC
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3EBU
 | | Replacement of Val3 in Human Thymidylate Synthase Affects Its Kinetic Properties and Intracellular Stability | | 分子名称: | 1,2-ETHANEDIOL, SULFATE ION, Thymidylate synthase | | 著者 | Huang, X, Gibson, L.M, Bell, B.J, Lovelace, L.L, Pena, M.M, Berger, F.G, Berger, S.H. | | 登録日 | 2008-08-28 | | 公開日 | 2010-03-02 | | 最終更新日 | 2023-08-30 | | 実験手法 | X-RAY DIFFRACTION (2.05 Å) | | 主引用文献 | Replacement of Val3 in human thymidylate synthase affects its kinetic properties and intracellular stability .
Biochemistry, 49, 2010
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