2QE4
 
 | | Estrogen receptor alpha ligand-binding domain in complex with a benzopyran agonist | | 分子名称: | (3AS,4R,9BR)-4-(4-HYDROXYPHENYL)-6-(METHOXYMETHYL)-1,2,3,3A,4,9B-HEXAHYDROCYCLOPENTA[C]CHROMEN-8-OL, Estrogen receptor | | 著者 | Norman, B.H, Richardson, T.I, Dodge, J.A, Pfeifer, L.A, Durst, G.L, Wang, Y, Durbin, J.D, Krishnan, V, Dinn, S.R, Liu, S.Q, Reilly, J.E, Ryter, K.T. | | 登録日 | 2007-06-22 | | 公開日 | 2007-09-04 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | Benzopyrans as selective estrogen receptor beta agonists (SERBAs). Part 4: Functionalization of the benzopyran A-ring.
Bioorg.Med.Chem.Lett., 17, 2007
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2JJ3
 | | Estrogen receptor beta ligand binding domain in complex with a Benzopyran agonist | | 分子名称: | (3AS,4R,9BR)-4-(4-HYDROXYPHENYL)-6-(METHOXYMETHYL)-1,2,3,3A,4,9B-HEXAHYDROCYCLOPENTA[C]CHROMEN-8-OL, ESTROGEN RECEPTOR BETA | | 著者 | Norman, B.H, Richardson, T.I, Dodge, J.A, Pfeifer, L.A, Durst, G.L, Wang, Y, Durbin, J.D, Krishnan, V, Dinn, S.R, Liu, S, Reilly, J.E, Ryter, K.T. | | 登録日 | 2007-07-03 | | 公開日 | 2007-08-07 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (2.28 Å) | | 主引用文献 | Benzopyrans as Selective Estrogen Receptor Beta Agonists (Serbas). Part 4: Functionalization of the Benzopyran A-Ring.
Bioorg.Med.Chem.Lett., 17, 2007
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2POG
 | | Benzopyrans as Selective Estrogen Receptor b Agonists (SERBAs). Part 2: Structure Activity Relationship Studies on the Benzopyran Scaffold. | | 分子名称: | (3AS,4R,9BR)-4-(4-HYDROXYPHENYL)-1,2,3,3A,4,9B-HEXAHYDROCYCLOPENTA[C]CHROMEN-9-OL, Estrogen receptor | | 著者 | Richardson, T.I, Norman, B.H, Lugar, C.W, Jones, S.A, Wang, Y, Durbin, J.D, Krishnan, V, Dodge, J.A. | | 登録日 | 2007-04-26 | | 公開日 | 2007-09-11 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (1.84 Å) | | 主引用文献 | Benzopyrans as selective estrogen receptor beta agonists (SERBAs). Part 2: structure-activity relationship studies on the benzopyran scaffold.
Bioorg.Med.Chem.Lett., 17, 2007
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2QTU
 | | Estrogen receptor beta ligand-binding domain complexed to a benzopyran ligand | | 分子名称: | (3aS,4R,9bR)-2,2-difluoro-4-(4-hydroxyphenyl)-6-(methoxymethyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol, Estrogen receptor beta | | 著者 | Richardson, T.I, Dodge, J.A, Wang, Y, Durbin, J.D, Krishnan, V, Norman, B.H. | | 登録日 | 2007-08-02 | | 公開日 | 2007-10-30 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (2.53 Å) | | 主引用文献 | Benzopyrans as selective estrogen receptor beta agonists (SERBAs). Part 5: Combined A- and C-ring structure-activity relationship studies.
Bioorg.Med.Chem.Lett., 17, 2007
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6VGI
 | | Crystal Structures of FLAP bound to MK-866 | | 分子名称: | 3-[3-(tert-butylsulfanyl)-1-[(4-chlorophenyl)methyl]-5-(propan-2-yl)-1H-indol-2-yl]-2,2-dimethylpropanoic acid, 5-lipoxygenase-activating protein, SULFATE ION | | 著者 | Ho, J.D, Lee, M.R, Rauch, C.T, Aznavour, K, Park, J.S, Luz, J.G, Antonysamy, S, Condon, B, Maletic, M, Zhang, A, Hickey, M.J, Hughes, N.E, Chandrasekhar, S, Sloan, A.V, Gooding, K, Harvey, A, Yu, X.P, Kahl, S.D, Norman, B.H. | | 登録日 | 2020-01-08 | | 公開日 | 2020-12-02 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (2.61 Å) | | 主引用文献 | Structure-based, multi-targeted drug discovery approach to eicosanoid inhibition: Dual inhibitors of mPGES-1 and 5-lipoxygenase activating protein (FLAP).
Biochim Biophys Acta Gen Subj, 1865, 2020
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6VGC
 | | Crystal Structures of FLAP bound to DG-031 | | 分子名称: | (2R)-cyclopentyl{4-[(quinolin-2-yl)methoxy]phenyl}acetic acid, 5-lipoxygenase-activating protein, CALCIUM ION, ... | | 著者 | Ho, J.D, Lee, M.R, Rauch, C.T, Aznavour, K, Park, J.S, Luz, J.G, Antonysamy, S, Condon, B, Maletic, M, Zhang, A, Hickey, M.J, Hughes, N.E, Chandrasekhar, S, Sloan, A.V, Gooding, K, Harvey, A, Yu, X.P, Kahl, S.D, Norman, B.H. | | 登録日 | 2020-01-07 | | 公開日 | 2020-12-02 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (2.37 Å) | | 主引用文献 | Structure-based, multi-targeted drug discovery approach to eicosanoid inhibition: Dual inhibitors of mPGES-1 and 5-lipoxygenase activating protein (FLAP).
Biochim Biophys Acta Gen Subj, 1865, 2020
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6VL4
 | | Crystal Structure of mPGES-1 bound to DG-031 | | 分子名称: | (2R)-cyclopentyl{4-[(quinolin-2-yl)methoxy]phenyl}acetic acid, Prostaglandin E synthase, TETRAETHYLENE GLYCOL, ... | | 著者 | Ho, J.D, Lee, M.R, Rauch, C.T, Aznavour, K, Park, J.S, Luz, J.G, Antonysamy, S, Condon, B, Maletic, M, Zhang, A, Hickey, M.J, Hughes, N.E, Chandrasekhar, S, Sloan, A.V, Gooding, K, Harvey, A, Yu, X.P, Kahl, S.D, Norman, B.H. | | 登録日 | 2020-01-22 | | 公開日 | 2020-12-02 | | 最終更新日 | 2020-12-16 | | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | | 主引用文献 | Structure-based, multi-targeted drug discovery approach to eicosanoid inhibition: Dual inhibitors of mPGES-1 and 5-lipoxygenase activating protein (FLAP).
Biochim Biophys Acta Gen Subj, 1865, 2020
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2I0G
 | | Benzopyrans are Selective Estrogen Receptor beta Agonists (SERBAs) with Novel Activity in Models of Benign Prostatic Hyperplasia | | 分子名称: | (3AS,4R,9BR)-4-(4-HYDROXYPHENYL)-1,2,3,3A,4,9B-HEXAHYDROCYCLOPENTA[C]CHROMEN-8-OL, Estrogen receptor beta | | 著者 | Wang, Y. | | 登録日 | 2006-08-10 | | 公開日 | 2006-10-24 | | 最終更新日 | 2023-08-30 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | Benzopyrans are selective estrogen receptor Beta agonists with novel activity in models of benign prostatic hyperplasia.
J.Med.Chem., 49, 2006
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2I0J
 | | Benzopyrans are Selective Estrogen Receptor beta Agonists (SERBAs) with Novel Activity in Models of Benign Prostatic Hyperplasia | | 分子名称: | (3AS,4R,9BR)-4-(4-HYDROXYPHENYL)-1,2,3,3A,4,9B-HEXAHYDROCYCLOPENTA[C]CHROMEN-8-OL, Estrogen receptor alpha | | 著者 | Wang, Y. | | 登録日 | 2006-08-10 | | 公開日 | 2006-10-24 | | 最終更新日 | 2023-08-30 | | 実験手法 | X-RAY DIFFRACTION (2.9 Å) | | 主引用文献 | Benzopyrans are selective estrogen receptor Beta agonists with novel activity in models of benign prostatic hyperplasia.
J.Med.Chem., 49, 2006
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5L0E
 | | Crystal Structure of Autotaxin and Compound 1 | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 6-(3-{2-[(2,3-dihydro-1H-inden-2-yl)amino]-7,8-dihydropyrido[4,3-d]pyrimidin-6(5H)-yl}propanoyl)-1,3-benzoxazol-2(3H)-one, CHLORIDE ION, ... | | 著者 | Durbin, J.D. | | 登録日 | 2016-07-27 | | 公開日 | 2016-08-10 | | 最終更新日 | 2020-07-29 | | 実験手法 | X-RAY DIFFRACTION (3.06 Å) | | 主引用文献 | Novel Autotaxin Inhibitors for the Treatment of Osteoarthritis Pain: Lead Optimization via Structure-Based Drug Design.
Acs Med.Chem.Lett., 7, 2016
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5K13
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5K0I
 | | mpges1 bound to an inhibitor | | 分子名称: | 1,5-anhydro-2,3,4-trideoxy-3-{[(4S)-3,3-dimethyl-1-(8-methylquinolin-2-yl)piperidine-4-carbonyl]amino}-D-erythro-hexitol, GLUTATHIONE, Prostaglandin E synthase, ... | | 著者 | Luz, J.G, Kuklish, S.L. | | 登録日 | 2016-05-17 | | 公開日 | 2016-09-14 | | 最終更新日 | 2020-07-29 | | 実験手法 | X-RAY DIFFRACTION (1.3 Å) | | 主引用文献 | Characterization of 3,3-dimethyl substituted N-aryl piperidines as potent microsomal prostaglandin E synthase-1 inhibitors.
Bioorg.Med.Chem.Lett., 26, 2016
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5L0K
 | | Crystal Structure of Autotaxin and Compound PF-8380 | | 分子名称: | (3,5-dichlorophenyl)methyl 4-[3-oxo-3-(2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | 著者 | Durbin, J.D. | | 登録日 | 2016-07-27 | | 公開日 | 2016-08-10 | | 最終更新日 | 2020-07-29 | | 実験手法 | X-RAY DIFFRACTION (2.73 Å) | | 主引用文献 | Novel Autotaxin Inhibitors for the Treatment of Osteoarthritis Pain: Lead Optimization via Structure-Based Drug Design.
Acs Med.Chem.Lett., 7, 2016
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5L0B
 | | Crystal Structure of Autotaxin and Compound 1 | | 分子名称: | 1-{2-[(2,3-dihydro-1H-inden-2-yl)amino]-7,8-dihydropyrido[4,3-d]pyrimidin-6(5H)-yl}ethan-1-one, 2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, ... | | 著者 | Durbin, J.D. | | 登録日 | 2016-07-27 | | 公開日 | 2016-08-10 | | 最終更新日 | 2020-07-29 | | 実験手法 | X-RAY DIFFRACTION (2.41 Å) | | 主引用文献 | Novel Autotaxin Inhibitors for the Treatment of Osteoarthritis Pain: Lead Optimization via Structure-Based Drug Design.
Acs Med.Chem.Lett., 7, 2016
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2Q70
 | | Estrogen receptor alpha ligand-binding domain complxed to a benzopyran ligand | | 分子名称: | (3AS,4R,9BR)-2,2-DIFLUORO-4-(4-HYDROXYPHENYL)-1,2,3,3A,4,9B-HEXAHYDROCYCLOPENTA[C]CHROMEN-8-OL, Estrogen receptor | | 著者 | Wang, Y. | | 登録日 | 2007-06-05 | | 公開日 | 2007-08-07 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | | 主引用文献 | Benzopyrans as selective estrogen receptor beta agonists (SERBAs). Part 3: synthesis of cyclopentanone and cyclohexanone intermediates for C-ring modification.
Bioorg.Med.Chem.Lett., 17, 2007
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5T36
 | | Crystal structure of mPGES-1 bound to inhibitor | | 分子名称: | 4-chloro-2-[({(1S,2S)-2-[(2,2-dimethylpropanoyl)amino]cyclopentyl}methyl)amino]benzoic acid, GLUTATHIONE, Prostaglandin E synthase, ... | | 著者 | Luz, J.G, Antonysamy, S, Partridge, K, Fisher, M. | | 登録日 | 2016-08-24 | | 公開日 | 2017-03-01 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | | 主引用文献 | Discovery and characterization of [(cyclopentyl)ethyl]benzoic acid inhibitors of microsomal prostaglandin E synthase-1.
Bioorg. Med. Chem. Lett., 27, 2017
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5TL9
 | | crystal structure of mPGES-1 bound to inhibitor | | 分子名称: | 2-{2-[(1S,2S)-2-{[1-(8-methylquinolin-2-yl)piperidine-4-carbonyl]amino}cyclopentyl]ethyl}benzoic acid, DI(HYDROXYETHYL)ETHER, GLUTATHIONE, ... | | 著者 | Luz, J.G, Antonysamy, S, Partridge, K, Fisher, M. | | 登録日 | 2016-10-10 | | 公開日 | 2017-03-01 | | 最終更新日 | 2020-07-29 | | 実験手法 | X-RAY DIFFRACTION (1.2 Å) | | 主引用文献 | Discovery and characterization of [(cyclopentyl)ethyl]benzoic acid inhibitors of microsomal prostaglandin E synthase-1.
Bioorg. Med. Chem. Lett., 27, 2017
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5T37
 | | crystal structure of mPGES-1 bound to inhibitor | | 分子名称: | 2-chloro-5-{[(2,2-dimethylpropanoyl)amino]methyl}-N-(1H-imidazol-2-yl)benzamide, GLUTATHIONE, Prostaglandin E synthase, ... | | 著者 | Luz, J.G, Antonysamy, S, Partridge, K, Fisher, M. | | 登録日 | 2016-08-24 | | 公開日 | 2017-03-01 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.761 Å) | | 主引用文献 | Discovery and characterization of [(cyclopentyl)ethyl]benzoic acid inhibitors of microsomal prostaglandin E synthase-1.
Bioorg. Med. Chem. Lett., 27, 2017
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2Z4B
 | | Estrogen receptor beta ligand-binding domain complexed to a benzopyran ligand | | 分子名称: | (3AS,4R,9BR)-2,2-DIFLUORO-4-(4-HYDROXYPHENYL)-1,2,3,3A,4,9B-HEXAHYDROCYCLOPENTA[C]CHROMEN-8-OL, Estrogen receptor beta | | 著者 | Wang, Y. | | 登録日 | 2007-06-14 | | 公開日 | 2007-08-07 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (2.34 Å) | | 主引用文献 | Benzopyrans as selective estrogen receptor beta agonists (SERBAs). Part 3: Synthesis of cyclopentanone and cyclohexanone intermediates for C-ring modification.
Bioorg.Med.Chem.Lett., 17, 2007
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5BQG
 | | Crystal Structure of mPGES-1 Bound to an Inhibitor | | 分子名称: | 2-chloro-N-(4-phenyl-1,3-thiazol-2-yl)benzamide, DI(HYDROXYETHYL)ETHER, GLUTATHIONE, ... | | 著者 | Fisher, M.J, Schiffler, M.A, Kuklish, S.L, Antonysamy, S, Luz, J.G. | | 登録日 | 2015-05-29 | | 公開日 | 2016-04-13 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.436 Å) | | 主引用文献 | Discovery and Characterization of 2-Acylaminoimidazole Microsomal Prostaglandin E Synthase-1 Inhibitors.
J.Med.Chem., 59, 2016
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5BQI
 | | Discovery of a Potent and Selective mPGES-1 Inhibitor for the Treatment of Pain | | 分子名称: | (2-hydroxyethoxy)acetaldehyde, 2-(difluoromethyl)-5-{[(2-methylpropanoyl)amino]methyl}-N-{5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl}pyridine-3-carboxamide, GLUTATHIONE, ... | | 著者 | Fisher, M.J, Schiffler, M.A, Kuklish, S.L, Antonysamy, S, Luz, J.G. | | 登録日 | 2015-05-29 | | 公開日 | 2016-04-13 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.88 Å) | | 主引用文献 | Discovery and Characterization of 2-Acylaminoimidazole Microsomal Prostaglandin E Synthase-1 Inhibitors.
J.Med.Chem., 59, 2016
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5BQH
 | | Discovery of a Potent and Selective mPGES-1 Inhibitor for the Treatment of Pain | | 分子名称: | (2-hydroxyethoxy)acetaldehyde, GLUTATHIONE, N-[4-(4-chlorophenyl)-1H-imidazol-2-yl]-2-(difluoromethyl)-5-{[(2-methylpropanoyl)amino]methyl}benzamide, ... | | 著者 | Fisher, M.J, Schiffler, M.A, Kuklish, S.L, Antonysamy, S, Luz, J.G. | | 登録日 | 2015-05-29 | | 公開日 | 2016-04-13 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.601 Å) | | 主引用文献 | Discovery and Characterization of 2-Acylaminoimidazole Microsomal Prostaglandin E Synthase-1 Inhibitors.
J.Med.Chem., 59, 2016
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