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8FKC
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BU of 8fkc by Molmil
Crystal structure of PPARgamma ligand-binding domain in complex with N-CoR peptide and inverse agonist SR33544
分子名称: 1,2-ETHANEDIOL, 2-chloro-N-(5-cyanopyridin-3-yl)-5-nitrobenzamide, Nuclear receptor corepressor 1, ...
著者MacTavish, B.S, Kojetin, D.J.
登録日2022-12-21
公開日2024-04-17
実験手法X-RAY DIFFRACTION (1.42 Å)
主引用文献Crystal structure of PPARgamma ligand-binding domain in complex with N-CoR peptide and SR33544
To Be Published
8FKE
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BU of 8fke by Molmil
Crystal structure of PPARgamma ligand-binding domain in complex with N-CoR peptide and inverse agonist SR32904
分子名称: 1,2-ETHANEDIOL, 2-chloro-N-(2-methylpyridin-4-yl)-5-nitrobenzamide, Nuclear receptor corepressor 1, ...
著者MacTavish, B.S, Kojetin, D.J.
登録日2022-12-21
公開日2024-04-17
実験手法X-RAY DIFFRACTION (2.02 Å)
主引用文献Crystal structure of PPARgamma ligand-binding domain in complex with N-CoR peptide and SR32904
To Be Published
8FKD
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BU of 8fkd by Molmil
Crystal structure of PPARgamma ligand-binding domain in complex with N-CoR peptide and inverse agonist SR33068
分子名称: 1,2-ETHANEDIOL, 2-chloro-N-(6-cyanopyridin-3-yl)-5-nitrobenzamide, Nuclear receptor corepressor 1, ...
著者MacTavish, B.S, Kojetin, D.J.
登録日2022-12-21
公開日2024-04-17
実験手法X-RAY DIFFRACTION (2.22 Å)
主引用文献Crystal structure of PPARgamma ligand-binding domain in complex with N-CoR peptide and SR33068
To Be Published
8FKF
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BU of 8fkf by Molmil
Crystal structure of PPARgamma ligand-binding domain in complex with N-CoR peptide and inverse agonist SR36706
分子名称: 1,2-ETHANEDIOL, 2-chloro-N-(5-fluoropyridin-3-yl)-5-nitrobenzamide, GLYCEROL, ...
著者MacTavish, B.S, Kojetin, D.J.
登録日2022-12-21
公開日2024-04-17
実験手法X-RAY DIFFRACTION (1.82 Å)
主引用文献Crystal structure of PPARgamma ligand-binding domain in complex with N-CoR peptide and SR36706
To Be Published
8FKG
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BU of 8fkg by Molmil
Crystal structure of PPARgamma ligand-binding domain in complex with N-CoR peptide and inverse agonist SR33486
分子名称: 1,2-ETHANEDIOL, 2-chloro-N-(5-cyanopyridin-2-yl)-5-nitrobenzamide, GLYCEROL, ...
著者MacTavish, B.S, Kojetin, D.J.
登録日2022-12-21
公開日2024-04-17
実験手法X-RAY DIFFRACTION (2.12 Å)
主引用文献Crystal structure of PPARgamma ligand-binding domain in complex with N-CoR peptide and SR33486
To Be Published
7QP4
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BU of 7qp4 by Molmil
Complex of a Gemini-cholesterol analogue with Retinoid-related Orphan Receptor gamma
分子名称: (3~{S},8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-17-[(6~{R})-2,10-dimethyl-2-oxidanyl-undecan-6-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-ol, ACETATE ION, HIS-VAL-GLU-ARG-LEU-GLN-ILE-PHE-GLN-HIS-LEU-HIS-PRO-ILE-VAL, ...
著者Rochel, N.
登録日2022-01-02
公開日2022-12-14
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Development of novel Gemini-cholesterol analogues for retinoid-related orphan receptors
Org Chem Front, 9, 2022
7QPI
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BU of 7qpi by Molmil
Structure of lamprey VDR in complex with 1,25D3
分子名称: 5-{2-[1-(5-HYDROXY-1,5-DIMETHYL-HEXYL)-7A-METHYL-OCTAHYDRO-INDEN-4-YLIDENE]-ETHYLIDENE}-4-METHYLENE-CYCLOHEXANE-1,3-DIOL, MAGNESIUM ION, Nuclear receptor coactivator 1, ...
著者Rochel, N.
登録日2022-01-04
公開日2022-12-14
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Advances in Vitamin D Receptor Function and Evolution Based on the 3D Structure of the Lamprey Ligand-Binding Domain.
J.Med.Chem., 65, 2022
7QPP
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BU of 7qpp by Molmil
High resolution structure of human VDR ligand binding domain in complex with calcitriol
分子名称: 5-{2-[1-(5-HYDROXY-1,5-DIMETHYL-HEXYL)-7A-METHYL-OCTAHYDRO-INDEN-4-YLIDENE]-ETHYLIDENE}-4-METHYLENE-CYCLOHEXANE-1,3-DIOL, SULFATE ION, Vitamin D3 receptor
著者Rochel, N.
登録日2022-01-05
公開日2022-12-28
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.52 Å)
主引用文献Advances in Vitamin D Receptor Function and Evolution Based on the 3D Structure of the Lamprey Ligand-Binding Domain.
J.Med.Chem., 65, 2022
7QVL
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BU of 7qvl by Molmil
OESTROGEN RECEPTOR LIGAND BINDING DOMAIN IN COMPLEX WITH COMPOUND 38
分子名称: (2~{R})-3-[(1~{R},3~{R})-1-[5-fluoranyl-2-[2-(3-fluoranylpropylamino)ethoxy]-3-methyl-pyridin-4-yl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methyl-propanoic acid, Estrogen receptor
著者Breed, J.
登録日2022-01-21
公開日2023-02-01
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Discovery of a Potent and Orally Bioavailable Zwitterionic Series of Selective Estrogen Receptor Degrader-Antagonists.
J.Med.Chem., 66, 2023
7QVJ
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BU of 7qvj by Molmil
ESTROGEN RECEPTOR ALPHA IN COMPLEX WITH COMPOUND 29
分子名称: 2,2-bis(fluoranyl)-3-[(1~{R},3~{R})-1-[6-fluoranyl-3-[2-(3-fluoranylpropylamino)ethoxy]-2-methyl-phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol, Estrogen receptor
著者Breed, J.
登録日2022-01-21
公開日2023-02-01
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (1.68 Å)
主引用文献Discovery of a Potent and Orally Bioavailable Zwitterionic Series of Selective Estrogen Receptor Degrader-Antagonists.
J.Med.Chem., 66, 2023
7RIV
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BU of 7riv by Molmil
human PXR LBD bound to GSK001
分子名称: Dabrafenib, Isoform 1C of Nuclear receptor subfamily 1 group I member 2
著者Williams, S.P, Wisely, G.B, Ward, P.
登録日2021-07-20
公開日2021-08-25
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Overcoming the Pregnane X Receptor Liability: Rational Design to Eliminate PXR-Mediated CYP Induction.
Acs Med.Chem.Lett., 12, 2021
7RIU
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BU of 7riu by Molmil
human PXR LBD bound to GSK002
分子名称: Isoform 1C of Nuclear receptor subfamily 1 group I member 2, N-{3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl}thiophene-3-sulfonamide
著者Williams, S.P, Wisely, G.B, Ward, P.
登録日2021-07-20
公開日2021-08-25
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.05 Å)
主引用文献Overcoming the Pregnane X Receptor Liability: Rational Design to Eliminate PXR-Mediated CYP Induction.
Acs Med.Chem.Lett., 12, 2021
7RIO
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BU of 7rio by Molmil
human PXR LBD bound to GSK003
分子名称: Isoform 1C of Nuclear receptor subfamily 1 group I member 2, N-[3-(2-tert-butyl-5-{2-[2-(methanesulfonyl)ethyl]pyrimidin-4-yl}-1,3-thiazol-4-yl)-2-fluorophenyl]-2,5-difluorobenzene-1-sulfonamide
著者Williams, S.P, Wisely, G.B, Ward, P.
登録日2021-07-20
公開日2021-08-25
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.48 Å)
主引用文献Overcoming the Pregnane X Receptor Liability: Rational Design to Eliminate PXR-Mediated CYP Induction.
Acs Med.Chem.Lett., 12, 2021
7RS3
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BU of 7rs3 by Molmil
Crystal Structure of the ER-alpha Ligand-binding Domain (L372S, L536S) in complex with DMERI-29
分子名称: (1S,2R,4S)-6-[4-(benzyloxy)phenyl]-5-(4-hydroxyphenyl)-N-(4-methoxyphenyl)-N-(2,2,2-trifluoroethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide, CYSTEINE, Estrogen receptor, ...
著者Min, J, Nwachukwu, J.C, Min, C.K, Njeri, J.W, Srinivasan, S, Rangarajan, E.S, Nettles, C.C, Yan, S, Houtman, R, Griffin, P.R, Izard, T, Katzenellenbogen, B.S, Katzenellenbogen, J.A, Nettles, K.W.
登録日2021-08-10
公開日2021-09-08
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.84 Å)
主引用文献Dual-mechanism estrogen receptor inhibitors.
Proc.Natl.Acad.Sci.USA, 118, 2021
7RS0
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BU of 7rs0 by Molmil
Crystal Structure of the ER-alpha Ligand-binding Domain (L372S, L536S) in complex with DMERI-18
分子名称: (1R,2S,4R,5R,6R)-5-(4-hydroxyphenyl)-N-(4-methoxyphenyl)-6-(4-propoxyphenyl)-N-(2,2,2-trifluoroethyl)-7-oxabicyclo[2.2.1]heptane-2-sulfonamide, Estrogen receptor
著者Min, J, Nwachukwu, J.C, Min, C.K, Njeri, J.W, Srinivasan, S, Rangarajan, E.S, Nettles, C.C, Yan, S, Houtman, R, Griffin, P.R, Izard, T, Katzenellenbogen, B.S, Katzenellenbogen, J.A, Nettles, K.W.
登録日2021-08-10
公開日2021-09-08
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.67 Å)
主引用文献Dual-mechanism estrogen receptor inhibitors.
Proc.Natl.Acad.Sci.USA, 118, 2021
7RS1
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BU of 7rs1 by Molmil
Crystal Structure of the ER-alpha Ligand-binding Domain (L372S, L536S) in complex with DMERI-21
分子名称: Estrogen receptor, methyl 3-(4-{[(1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonyl](2,2,2-trifluoroethyl)amino}phenyl)prop-2-enoate
著者Min, J, Nwachukwu, J.C, Min, C.K, Njeri, J.W, Srinivasan, S, Rangarajan, E.S, Nettles, C.C, Yan, S, Houtman, R, Griffin, P.R, Izard, T, Katzenellenbogen, B.S, Katzenellenbogen, J.A, Nettles, K.W.
登録日2021-08-10
公開日2021-09-08
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.59 Å)
主引用文献Dual-mechanism estrogen receptor inhibitors.
Proc.Natl.Acad.Sci.USA, 118, 2021
8GXP
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BU of 8gxp by Molmil
Complex structure of RORgama with betulinic acid
分子名称: Betulinic acid, Nuclear receptor ROR-gamma
著者Zhang, X.L, Xu, C, Bai, F.
登録日2022-09-20
公開日2023-06-07
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (2.45 Å)
主引用文献Discovery, structural optimization, and anti-tumor bioactivity evaluations of betulinic acid derivatives as a new type of ROR gamma antagonists.
Eur.J.Med.Chem., 257, 2023
7RRZ
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BU of 7rrz by Molmil
Crystal Structure of the ER-alpha Ligand-binding Domain (L372S, L536S) in complex with DMERI-30
分子名称: (1S,2R,4S,5R,6S)-5-(4-hydroxyphenyl)-N-(4-methoxyphenyl)-6-{4-[3-(piperidin-1-yl)propoxy]phenyl}-N-(2,2,2-trifluoroethyl)-7-oxabicyclo[2.2.1]heptane-2-sulfonamide, Estrogen receptor
著者Min, J, Nwachukwu, J.C, Min, C.K, Njeri, J.W, Srinivasan, S, Rangarajan, E.S, Nettles, C.C, Yan, S, Houtman, R, Griffin, P.R, Izard, T, Katzenellenbogen, B.S, Katzenellenbogen, J.A, Nettles, K.W.
登録日2021-08-10
公開日2021-09-08
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.83 Å)
主引用文献Dual-mechanism estrogen receptor inhibitors.
Proc.Natl.Acad.Sci.USA, 118, 2021
7RS2
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BU of 7rs2 by Molmil
Crystal Structure of the ER-alpha Ligand-binding Domain (L372S, L536S) in complex with DMERI-23
分子名称: (2E)-3-(4-{[(1S,2R,4S,5S,6S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]heptane-2-sulfonyl](2,2,2-trifluoroethyl)amino}phenyl)prop-2-enoic acid, Estrogen receptor
著者Min, J, Nwachukwu, J.C, Min, C.K, Njeri, J.W, Srinivasan, S, Rangarajan, E.S, Nettles, C.C, Yan, S, Houtman, R, Griffin, P.R, Izard, T, Katzenellenbogen, B.S, Katzenellenbogen, J.A, Nettles, K.W.
登録日2021-08-10
公開日2021-09-08
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.72 Å)
主引用文献Dual-mechanism estrogen receptor inhibitors.
Proc.Natl.Acad.Sci.USA, 118, 2021
7RS4
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Crystal Structure of the ER-alpha Ligand-binding Domain (L372S, L536S) in complex with DMERI-8
分子名称: (2E)-3-{4-[(1E)-2-(2-chloro-4-fluorophenyl)-1-(2H-indazol-5-yl)but-1-en-1-yl]phenyl}prop-2-enoic acid, CHLORIDE ION, Estrogen receptor
著者Min, J, Nwachukwu, J.C, Min, C.K, Njeri, J.W, Srinivasan, S, Rangarajan, E.S, Nettles, C.C, Yan, S, Houtman, R, Griffin, P.R, Izard, T, Katzenellenbogen, B.S, Katzenellenbogen, J.A, Nettles, K.W.
登録日2021-08-10
公開日2021-09-08
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.78 Å)
主引用文献Dual-mechanism estrogen receptor inhibitors.
Proc.Natl.Acad.Sci.USA, 118, 2021
7RRY
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BU of 7rry by Molmil
Crystal Structure of the ER-alpha Ligand-binding Domain (L372S, L536S) in complex with DMERI-20
分子名称: (1S,2R,4S,5S,6S)-5,6-bis(4-hydroxyphenyl)-N-{4-[3-(piperidin-1-yl)propoxy]phenyl}-N-(2,2,2-trifluoroethyl)-7-oxabicyclo[2.2.1]heptane-2-sulfonamide, CHLORIDE ION, Estrogen receptor
著者Min, J, Nwachukwu, J.C, Min, C.K, Njeri, J.W, Srinivasan, S, Rangarajan, E.S, Nettles, C.C, Yan, S, Houtman, R, Griffin, P.R, Izard, T, Katzenellenbogen, B.S, Katzenellenbogen, J.A, Nettles, K.W.
登録日2021-08-10
公開日2021-09-08
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.87 Å)
主引用文献Dual-mechanism estrogen receptor inhibitors.
Proc.Natl.Acad.Sci.USA, 118, 2021
7RS9
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BU of 7rs9 by Molmil
Crystal Structure of the ER-alpha Ligand-binding Domain (L372S, L536S) in complex with DMERI-25
分子名称: (1S,2R,4S)-N-[4-(benzyloxy)phenyl]-5,6-bis(4-hydroxyphenyl)-N-(2,2,2-trifluoroethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide, Estrogen receptor
著者Min, J, Nwachukwu, J.C, Min, C.K, Njeri, J.W, Srinivasan, S, Rangarajan, E.S, Nettles, C.C, Yan, S, Houtman, R, Griffin, P.R, Izard, T, Katzenellenbogen, B.S, Katzenellenbogen, J.A, Nettles, K.W.
登録日2021-08-11
公開日2021-09-08
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Dual-mechanism estrogen receptor inhibitors.
Proc.Natl.Acad.Sci.USA, 118, 2021
7RS7
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BU of 7rs7 by Molmil
Crystal Structure of the ER-alpha Ligand-binding Domain (L372S, L536S) in complex with DMERI-30
分子名称: (1S,2R,4S,5S,6S)-N,5,6-tris(4-hydroxyphenyl)-N-(2,2,2-trifluoroethyl)-7-oxabicyclo[2.2.1]heptane-2-sulfonamide, Estrogen receptor
著者Min, J, Nwachukwu, J.C, Min, C.K, Njeri, J.W, Srinivasan, S, Rangarajan, E.S, Nettles, C.C, Yan, S, Houtman, R, Griffin, P.R, Izard, T, Katzenellenbogen, B.S, Katzenellenbogen, J.A, Nettles, K.W.
登録日2021-08-11
公開日2021-09-22
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.58 Å)
主引用文献Dual-mechanism estrogen receptor inhibitors.
Proc.Natl.Acad.Sci.USA, 118, 2021
7RRX
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BU of 7rrx by Molmil
Crystal Structure of the ER-alpha Ligand-binding Domain (L372S, L536S) in complex with DMERI-19
分子名称: (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-N-{4-[2-(piperidin-1-yl)ethoxy]phenyl}-N-(2,2,2-trifluoroethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide, CHLORIDE ION, Estrogen receptor
著者Min, J, Nwachukwu, J.C, Min, C.K, Njeri, J.W, Srinivasan, S, Rangarajan, E.S, Nettles, C.C, Yan, S, Houtman, R, Griffin, P.R, Izard, T, Katzenellenbogen, B.S, Katzenellenbogen, J.A, Nettles, K.W.
登録日2021-08-10
公開日2021-09-22
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.78 Å)
主引用文献Dual-mechanism estrogen receptor inhibitors.
Proc.Natl.Acad.Sci.USA, 118, 2021
7RS8
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BU of 7rs8 by Molmil
Crystal Structure of the ER-alpha Ligand-binding Domain (L372S, L536S) in complex with DMERI-16
分子名称: (1R,2S,4R)-5-(4-hydroxyphenyl)-N-(4-methoxyphenyl)-6-{4-[2-(piperidin-1-yl)ethoxy]phenyl}-N-(2,2,2-trifluoroethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide, Estrogen receptor
著者Min, J, Nwachukwu, J.C, Min, C.K, Njeri, J.W, Srinivasan, S, Rangarajan, E.S, Nettles, C.C, Yan, S, Houtman, R, Griffin, P.R, Izard, T, Katzenellenbogen, B.S, Katzenellenbogen, J.A, Nettles, K.W.
登録日2021-08-11
公開日2021-09-22
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.64 Å)
主引用文献Dual-mechanism estrogen receptor inhibitors.
Proc.Natl.Acad.Sci.USA, 118, 2021

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