5FQP
 
 | | Selective estrogen receptor downregulator antagonists: Tetrahydroisoquinoline phenols 1. | | 分子名称: | (E)-3-[4-[(1R,3R)-6-hydroxy-2-isobutyl-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid, ESTROGEN RECEPTOR ALPHA | | 著者 | Scott, J.S, Bailey, A, Davies, R.D.M, Degorce, S.L, MacFaul, P.A, Gingell, H, Moss, T, Norman, R.A, Pink, J.H, Rabow, A.A, Roberts, B, Smith, P.D. | | 登録日 | 2015-12-14 | | 公開日 | 2016-02-10 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (1.88 Å) | | 主引用文献 | Tetrahydroisoquinoline Phenols: Selective Estrogen Receptor Downregulator Antagonists with Oral Bioavailability in Rat.
Acs Med.Chem.Lett., 7, 2016
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5FQR
 | | Selective estrogen receptor downregulator antagonists: Tetrahydroisoquinoline phenols 2. | | 分子名称: | (E)-3-[4-[(1R)-6-HYDROXY-2-ISOBUTYL-3,4-DIHYDRO-1H-ISOQUINOLIN-1-YL]PHENYL]PROP-2-ENOIC ACID, ESTROGEN RECEPTOR | | 著者 | Scott, J.S, Bailey, A, Davies, R.D.M, Degorce, S.L, MacFaul, P.A, Gingell, H, Moss, T, Norman, R.A, Pink, J.H, Rabow, A.A, Roberts, B, Smith, P.D. | | 登録日 | 2015-12-14 | | 公開日 | 2016-02-10 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (1.88 Å) | | 主引用文献 | Tetrahydroisoquinoline Phenols: Selective Estrogen Receptor Downregulator Antagonists with Oral Bioavailability in Rat.
Acs Med.Chem.Lett., 7, 2016
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4UVE
 | | Discovery of pyrimidine isoxazoles InhA in complex with compound 9 | | 分子名称: | 2-(4,6-DIMETHYLPYRIMIDIN-2-YL)SULFANYLETHANOL, ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADH], MAGNESIUM ION, ... | | 著者 | Read, J.A, Gingell, H, Madhavapeddi, P, Ghorpade, S, Cowan, S. | | 登録日 | 2014-08-05 | | 公開日 | 2015-09-30 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.99 Å) | | 主引用文献 | Hitting the Target in More Than One Way: Novel, Direct Inhibitors of Mycobacterium Tuberculosis Enoyl Acp Reductase
To be Published
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4UVG
 | | Discovery of pyrimidine isoxazoles InhA in complex with compound 15 | | 分子名称: | 5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]isoxazole-3-carboxamide, ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADH], MAGNESIUM ION, ... | | 著者 | Read, J.A, Gingell, H, Madhavapeddi, P, Ghorpade, S, Cowan, S. | | 登録日 | 2014-08-05 | | 公開日 | 2015-09-30 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.92 Å) | | 主引用文献 | Hitting the Target in More Than One Way: Novel, Direct Inhibitors of Mycobacterium Tuberculosis Enoyl Acp Reductase
To be Published
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4UVD
 | | Discovery of pyrimidine isoxazoles InhA in complex with compound 6 | | 分子名称: | 2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-N-[(2Z)-5-[3-(trifluoromethyl)benzyl]-1,3-thiazol-2(3H)-ylidene]acetamide, ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADH], MAGNESIUM ION, ... | | 著者 | Read, J.A, Gingell, H, Madhavapeddi, P, Ghorpade, S, Cowan, S. | | 登録日 | 2014-08-05 | | 公開日 | 2015-09-30 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (1.82 Å) | | 主引用文献 | Hitting the Target in More Than One Way: Novel, Direct Inhibitors of Mycobacterium Tuberculosis Enoyl Acp Reductase
To be Published
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2M4H
 | | Solution structure of the Core Domain (10-76) of the Feline Calicivirus VPg protein | | 分子名称: | Feline Calicivirus VPg protein | | 著者 | Kwok, R.N, Leen, E.N, Birtley, J.R, Prater, S.N, Simpson, P.J, Curry, S, Matthews, S, Marchant, J. | | 登録日 | 2013-02-05 | | 公開日 | 2013-03-27 | | 最終更新日 | 2024-05-15 | | 実験手法 | SOLUTION NMR | | 主引用文献 | Structures of the Compact Helical Core Domains of Feline Calicivirus and Murine Norovirus VPg Proteins.
J.Virol., 87, 2013
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2M4G
 | | Solution structure of the Core Domain (11-85) of the Murine Norovirus VPg protein | | 分子名称: | Murine Norovirus VPg protein | | 著者 | Leen, E.N, Kwok, R, Birtley, J.R, Prater, S.N, Simpson, P.J, Matthews, S, Marchant, J, Curry, S. | | 登録日 | 2013-02-05 | | 公開日 | 2013-03-27 | | 最終更新日 | 2024-05-01 | | 実験手法 | SOLUTION NMR | | 主引用文献 | Structures of the Compact Helical Core Domains of Feline Calicivirus and Murine Norovirus VPg Proteins.
J.Virol., 87, 2013
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4UVH
 | | Discovery of pyrimidine isoxazoles InhA in complex with compound 10 | | 分子名称: | ACETATE ION, ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADH], N-(1,3-BENZOTHIAZOL-2-YL)ACETAMIDE, ... | | 著者 | Read, J.A, Gingell, H, Madhavapeddi, P, Ghorpade, S, Cowan, S. | | 登録日 | 2014-08-05 | | 公開日 | 2015-09-30 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (1.89 Å) | | 主引用文献 | Hitting the Target in More Than One Way: Novel, Direct Inhibitors of Mycobacterium Tuberculosis Enoyl Acp Reductase
To be Published
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7OO7
 | | KRasG12C ligand complex | | 分子名称: | 1-[(6aS)-3-chloro-2-(5-methyl-1H-indazol-4-yl)-5,6,6a,7,9,10-hexahydro-8H-pyrazino[1',2':5,6][1,5]oxazocino[4,3,2-de]quinazolin-8-yl]-2-propen-1-one, CALCIUM ION, GTPase KRas, ... | | 著者 | Phillips, C. | | 登録日 | 2021-05-26 | | 公開日 | 2022-04-20 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.48 Å) | | 主引用文献 | Discovery of AZD4625, a Covalent Allosteric Inhibitor of the Mutant GTPase KRAS G12C .
J.Med.Chem., 65, 2022
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5L57
 | | Crystal structure of Iso-citrate Dehydrogenase R132H in complex with a novel inhibitor (compound 13a) | | 分子名称: | (1~{R},5~{S})-3-[6-(3-methylbutoxy)-5-[[(1~{R},3~{S})-5-oxidanyl-2-adamantyl]carbamoyl]pyridin-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid, Isocitrate dehydrogenase [NADP] cytoplasmic, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | 著者 | Levy, C. | | 登録日 | 2016-05-28 | | 公開日 | 2016-12-14 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (2.695 Å) | | 主引用文献 | Discovery and Optimization of Allosteric Inhibitors of Mutant Isocitrate Dehydrogenase 1 (R132H IDH1) Displaying Activity in Human Acute Myeloid Leukemia Cells.
J.Med.Chem., 59, 2016
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5L58
 | | Crystal structure of Iso-citrate Dehydrogenase 1 [IDH1 (R132H)] in complex with a novel inhibitor (Compound 2) | | 分子名称: | 2-[(3~{R})-1-[6-cyclohexylsulfanyl-5-[[(1~{R},3~{S})-5-oxidanyl-2-adamantyl]carbamoyl]pyridin-2-yl]pyrrolidin-3-yl]ethanoic acid, Isocitrate dehydrogenase [NADP] cytoplasmic, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | 著者 | Levy, C. | | 登録日 | 2016-05-28 | | 公開日 | 2016-12-14 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (3.04 Å) | | 主引用文献 | Discovery and Optimization of Allosteric Inhibitors of Mutant Isocitrate Dehydrogenase 1 (R132H IDH1) Displaying Activity in Human Acute Myeloid Leukemia Cells.
J.Med.Chem., 59, 2016
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6T5B
 | | KRasG12C ligand complex | | 分子名称: | GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | | 著者 | Phillips, C. | | 登録日 | 2019-10-15 | | 公開日 | 2020-02-26 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (1.37 Å) | | 主引用文献 | Structure-Based Design and Pharmacokinetic Optimization of Covalent Allosteric Inhibitors of the Mutant GTPase KRASG12C.
J.Med.Chem., 63, 2020
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6T5U
 | | KRasG12C ligand complex | | 分子名称: | 1-[(7R)-16-chloro-15-(5-methyl-1H-indazol-4-yl)-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-5-yl]prop-2-en-1-one, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | | 著者 | Phillips, C. | | 登録日 | 2019-10-17 | | 公開日 | 2020-02-19 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (1.72 Å) | | 主引用文献 | Structure-Based Design and Pharmacokinetic Optimization of Covalent Allosteric Inhibitors of the Mutant GTPase KRASG12C.
J.Med.Chem., 63, 2020
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6T5V
 | | KRasG12C ligand complex | | 分子名称: | 1-[4-[6-chloranyl-7-(5-methyl-1~{H}-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]propan-1-one, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | | 著者 | Phillips, C. | | 登録日 | 2019-10-17 | | 公開日 | 2020-02-19 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (1.31 Å) | | 主引用文献 | Structure-Based Design and Pharmacokinetic Optimization of Covalent Allosteric Inhibitors of the Mutant GTPase KRASG12C.
J.Med.Chem., 63, 2020
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6SLG
 | | HUMAN ERK2 WITH ERK1/2 INHIBITOR, AZD0364. | | 分子名称: | (6~{R})-7-[[3,4-bis(fluoranyl)phenyl]methyl]-6-(methoxymethyl)-2-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-5,6-dihydroimidazo[1,2-a]pyrazin-8-one, 1,2-ETHANEDIOL, ERK-tide, ... | | 著者 | Breed, J, Phillips, C. | | 登録日 | 2019-08-19 | | 公開日 | 2019-11-20 | | 最終更新日 | 2024-05-15 | | 実験手法 | X-RAY DIFFRACTION (1.33 Å) | | 主引用文献 | Discovery of a Potent and Selective Oral Inhibitor of ERK1/2 (AZD0364) That Is Efficacious in Both Monotherapy and Combination Therapy in Models of Nonsmall Cell Lung Cancer (NSCLC).
J.Med.Chem., 62, 2019
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4UVI
 | | Discovery of pyrimidine isoxazoles InhA in complex with compound 23 | | 分子名称: | 5-{[(4,6-dimethylpyrimidin-2-yl)sulfanyl]methyl}-N-[(2-methylpyridin-4-yl)methyl]-1,2-oxazole-3-carboxamide, ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE | | 著者 | Read, J.A, Gingell, H, Madhavapeddi, P, Ghorpade, S, Cowan, S. | | 登録日 | 2014-08-05 | | 公開日 | 2015-09-30 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (1.73 Å) | | 主引用文献 | Hitting the Target in More Than One Way: Novel, Direct Inhibitors of Mycobacterium Tuberculosis Enoyl Acp Reductase
To be Published
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5FQT
 | | Selective estrogen receptor downregulator antagonists: Tetrahydroisoquinoline phenols 4. | | 分子名称: | (E)-3-[4-(6-hydroxy-2-isobutyl-5-methyl-3,4-dihydro-1H-isoquinolin-1-yl)phenyl]prop-2-enoic acid, ESTROGEN RECEPTOR ALPHA | | 著者 | Scott, J.S, Bailey, A, Davies, R.D.M, Degorce, S.L, MacFaul, P.A, Gingell, H, Moss, T, Norman, R.A, Pink, J.H, Rabow, A.A, Roberts, B, Smith, P.D. | | 登録日 | 2015-12-14 | | 公開日 | 2016-02-10 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (1.99 Å) | | 主引用文献 | Tetrahydroisoquinoline Phenols: Selective Estrogen Receptor Downregulator Antagonists with Oral Bioavailability in Rat.
Acs Med.Chem.Lett., 7, 2016
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5FQS
 | | Selective estrogen receptor downregulator antagonists: Tetrahydroisoquinoline phenols 3. | | 分子名称: | (E)-3-[4-(6-HYDROXY-2-ISOBUTYL-1-METHYL-3,4-DIHYDROISOQUINOLIN-1-YL)PHENYL]PROP-2-ENOIC ACID, ESTROGEN RECEPTOR | | 著者 | Scott, J.S, Bailey, A, Davies, R.D.M, Degorce, S.L, MacFaul, P.A, Gingell, H, Moss, T, Norman, R.A, Pink, J.H, Rabow, A.A, Roberts, B, Smith, P.D. | | 登録日 | 2015-12-14 | | 公開日 | 2016-02-10 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (1.94 Å) | | 主引用文献 | Tetrahydroisoquinoline Phenols: Selective Estrogen Receptor Downregulator Antagonists with Oral Bioavailability in Rat.
Acs Med.Chem.Lett., 7, 2016
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5FQV
 | | Selective estrogen receptor downregulator antagonists: Tetrahydroisoquinoline phenols 5. | | 分子名称: | (E)-3-[4-(6-hydroxy-2-isobutyl-7-methyl-3,4-dihydro-1H-isoquinolin-1-yl)phenyl]prop-2-enoic acid, ESTROGEN RECEPTOR ALPHA | | 著者 | Scott, J.S, bailey, A, Davies, R.D.M, Degorce, S.L, MacFaul, P.A, Gingell, H, Moss, T, Norman, R.A, Pink, J.H, Rabow, A.A, Roberts, B, Smith, P.D. | | 登録日 | 2015-12-14 | | 公開日 | 2016-02-10 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (1.74 Å) | | 主引用文献 | Tetrahydroisoquinoline Phenols: Selective Estrogen Receptor Downregulator Antagonists with Oral Bioavailability in Rat.
Acs Med.Chem.Lett., 7, 2016
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