3VN2
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![BU of 3vn2 by Molmil](/molmil-images/mine/3vn2) | Crystal Structure of PPARgamma complexed with Telmisartan | Descriptor: | 4'-[(1,7'-dimethyl-2'-propyl-1H,3'H-2,5'-bibenzimidazol-3'-yl)methyl]biphenyl-2-carboxylic acid, Nuclear receptor coactivator 1, Peroxisome proliferator-activated receptor gamma | Authors: | Amano, Y. | Deposit date: | 2011-12-21 | Release date: | 2012-03-07 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.18 Å) | Cite: | Structural basis for telmisartan-mediated partial activation of PPAR gamma Hypertens Res, 35, 2012
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3WK8
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![BU of 3wk8 by Molmil](/molmil-images/mine/3wk8) | Crystal structure of soluble epoxide hydrolase in complex with fragment inhibitor | Descriptor: | 6-(trifluoromethyl)-1,3-benzothiazol-2-amine, Bifunctional epoxide hydrolase 2, MAGNESIUM ION, ... | Authors: | Amano, Y, Yamaguchi, T, Tanabe, E. | Deposit date: | 2013-10-17 | Release date: | 2014-04-16 | Last modified: | 2024-05-29 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structural insights into binding of inhibitors to soluble epoxide hydrolase gained by fragment screening and X-ray crystallography. Bioorg.Med.Chem., 22, 2014
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3WKE
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![BU of 3wke by Molmil](/molmil-images/mine/3wke) | Crystal structure of soluble epoxide hydrolase in complex with t-AUCB | Descriptor: | 4-[(trans-4-{[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]dec-1-ylcarbamoyl]amino}cyclohexyl)oxy]benzoic acid, Bifunctional epoxide hydrolase 2, MAGNESIUM ION, ... | Authors: | Amano, Y, Yamaguchi, T, Tanabe, E. | Deposit date: | 2013-10-18 | Release date: | 2014-04-16 | Last modified: | 2024-05-29 | Method: | X-RAY DIFFRACTION (2.75 Å) | Cite: | Structural insights into binding of inhibitors to soluble epoxide hydrolase gained by fragment screening and X-ray crystallography. Bioorg.Med.Chem., 22, 2014
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3WKA
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![BU of 3wka by Molmil](/molmil-images/mine/3wka) | Crystal structure of soluble epoxide hydrolase in complex with fragment inhibitor | Descriptor: | 6-amino-1-methyl-5-(piperidin-1-yl)pyrimidine-2,4(1H,3H)-dione, Bifunctional epoxide hydrolase 2, MAGNESIUM ION, ... | Authors: | Amano, Y, Yamaguchi, T, Tanabe, E. | Deposit date: | 2013-10-18 | Release date: | 2014-04-16 | Last modified: | 2024-05-29 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | Structural insights into binding of inhibitors to soluble epoxide hydrolase gained by fragment screening and X-ray crystallography. Bioorg.Med.Chem., 22, 2014
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3WKB
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![BU of 3wkb by Molmil](/molmil-images/mine/3wkb) | Crystal structure of soluble epoxide hydrolase in complex with fragment inhibitor | Descriptor: | 4-benzyl-3,4-dihydroquinoxalin-2(1H)-one, Bifunctional epoxide hydrolase 2, MAGNESIUM ION, ... | Authors: | Amano, Y, Yamaguchi, T, Tanabe, E. | Deposit date: | 2013-10-18 | Release date: | 2014-04-16 | Last modified: | 2024-05-29 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structural insights into binding of inhibitors to soluble epoxide hydrolase gained by fragment screening and X-ray crystallography. Bioorg.Med.Chem., 22, 2014
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3WK5
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![BU of 3wk5 by Molmil](/molmil-images/mine/3wk5) | Crystal structure of soluble epoxide hydrolase in complex with fragment inhibitor | Descriptor: | 2-cyclopentyl-N-(1,3-thiazol-2-yl)acetamide, Bifunctional epoxide hydrolase 2, MAGNESIUM ION, ... | Authors: | Amano, Y, Yamaguchi, T, Tanabe, E. | Deposit date: | 2013-10-17 | Release date: | 2014-04-16 | Last modified: | 2024-05-29 | Method: | X-RAY DIFFRACTION (2.77 Å) | Cite: | Structural insights into binding of inhibitors to soluble epoxide hydrolase gained by fragment screening and X-ray crystallography. Bioorg.Med.Chem., 22, 2014
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3WK9
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![BU of 3wk9 by Molmil](/molmil-images/mine/3wk9) | Crystal structure of soluble epoxide hydrolase in complex with fragment inhibitor | Descriptor: | 5-(4-bromobenzyl)-1,3-thiazol-2-amine, Bifunctional epoxide hydrolase 2, MAGNESIUM ION, ... | Authors: | Amano, Y, Yamaguchi, T, Tanabe, E. | Deposit date: | 2013-10-18 | Release date: | 2014-04-16 | Last modified: | 2024-05-29 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structural insights into binding of inhibitors to soluble epoxide hydrolase gained by fragment screening and X-ray crystallography. Bioorg.Med.Chem., 22, 2014
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3WKD
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![BU of 3wkd by Molmil](/molmil-images/mine/3wkd) | Crystal structure of soluble epoxide hydrolase in complex with fragment inhibitor | Descriptor: | Bifunctional epoxide hydrolase 2, MAGNESIUM ION, N-[2-(morpholin-4-yl)phenyl]thiophene-3-carboxamide, ... | Authors: | Amano, Y, Yamaguchi, T, Tanabe, E. | Deposit date: | 2013-10-18 | Release date: | 2014-04-16 | Last modified: | 2024-05-29 | Method: | X-RAY DIFFRACTION (2.48 Å) | Cite: | Structural insights into binding of inhibitors to soluble epoxide hydrolase gained by fragment screening and X-ray crystallography. Bioorg.Med.Chem., 22, 2014
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3WKC
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![BU of 3wkc by Molmil](/molmil-images/mine/3wkc) | Crystal structure of soluble epoxide hydrolase in complex with fragment inhibitor | Descriptor: | 4-{2,5-dimethyl-1-[(2R)-tetrahydrofuran-2-ylmethyl]-1H-pyrrol-3-yl}-1,3-thiazol-2-amine, Bifunctional epoxide hydrolase 2, MAGNESIUM ION, ... | Authors: | Amano, Y, Yamaguchi, T, Tanabe, E. | Deposit date: | 2013-10-18 | Release date: | 2014-04-16 | Last modified: | 2024-05-29 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structural insights into binding of inhibitors to soluble epoxide hydrolase gained by fragment screening and X-ray crystallography. Bioorg.Med.Chem., 22, 2014
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3WK6
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![BU of 3wk6 by Molmil](/molmil-images/mine/3wk6) | Crystal structure of soluble epoxide hydrolase in complex with fragment inhibitor | Descriptor: | (5R)-5-methyl-N-(2-phenylethyl)-4,5-dihydro-1,3-thiazol-2-amine, Bifunctional epoxide hydrolase 2, MAGNESIUM ION, ... | Authors: | Amano, Y, Yamaguchi, T, Tanabe, E. | Deposit date: | 2013-10-17 | Release date: | 2014-04-16 | Last modified: | 2024-05-29 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structural insights into binding of inhibitors to soluble epoxide hydrolase gained by fragment screening and X-ray crystallography. Bioorg.Med.Chem., 22, 2014
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3WK4
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![BU of 3wk4 by Molmil](/molmil-images/mine/3wk4) | Crystal structure of soluble epoxide hydrolase in complex with fragment inhibitor | Descriptor: | 1-[(1R)-1-cyclopropylethyl]-3-phenylurea, Bifunctional epoxide hydrolase 2, MAGNESIUM ION, ... | Authors: | Amano, Y, Yamaguchi, T, Tanabe, E. | Deposit date: | 2013-10-17 | Release date: | 2014-04-16 | Last modified: | 2024-05-29 | Method: | X-RAY DIFFRACTION (2.11 Å) | Cite: | Structural insights into binding of inhibitors to soluble epoxide hydrolase gained by fragment screening and X-ray crystallography. Bioorg.Med.Chem., 22, 2014
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8X6R
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![BU of 8x6r by Molmil](/molmil-images/mine/8x6r) | KRasG12C in complex with inhibitor | Descriptor: | 1-[7-[6-ethenyl-8-ethoxy-7-(5-methyl-1~{H}-indazol-4-yl)-2-(1-methylpiperidin-4-yl)oxy-quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]propan-1-one, GUANOSINE-5'-DIPHOSPHATE, Isoform 2B of GTPase KRas, ... | Authors: | Amano, Y, Tateishi, Y. | Deposit date: | 2023-11-21 | Release date: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Discovery of ASP6918, a KRAS G12C inhibitor: Synthesis and structure-activity relationships of 1-{2,7-diazaspiro[3.5]non-2-yl}prop-2-en-1-one derivatives as covalent inhibitors with good potency and oral activity for the treatment of solid tumors. Bioorg.Med.Chem., 98, 2023
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5H6R
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![BU of 5h6r by Molmil](/molmil-images/mine/5h6r) | Crystal structure of LSD1-CoREST in complex with peptide 13 | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, Lysine-specific histone demethylase 1A, ... | Authors: | Kkuchi, M, Amano, Y, Sato, S, Yokoyama, S, Umezawa, N, Higuchi, T, Umehara, T. | Deposit date: | 2016-11-14 | Release date: | 2017-04-12 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Development and crystallographic evaluation of histone H3 peptide with N-terminal serine substitution as a potent inhibitor of lysine-specific demethylase 1. Bioorg. Med. Chem., 25, 2017
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5H6Q
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![BU of 5h6q by Molmil](/molmil-images/mine/5h6q) | Crystal structure of LSD1-CoREST in complex with peptide 11 | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, Lysine-specific histone demethylase 1A, ... | Authors: | Kikuchi, M, Amano, Y, Sato, S, Yokoyama, S, Umezawa, N, Higuchi, T, Umehara, T. | Deposit date: | 2016-11-14 | Release date: | 2017-04-12 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.53 Å) | Cite: | Development and crystallographic evaluation of histone H3 peptide with N-terminal serine substitution as a potent inhibitor of lysine-specific demethylase 1. Bioorg. Med. Chem., 25, 2017
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7YCE
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![BU of 7yce by Molmil](/molmil-images/mine/7yce) | KRas G12C in complex with Compound 7b | Descriptor: | 1-[7-[6-chloranyl-2-(1-ethylpiperidin-4-yl)oxy-8-fluoranyl-7-(5-methyl-1~{H}-indazol-4-yl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]propan-1-one, GUANOSINE-5'-DIPHOSPHATE, Isoform 2B of GTPase KRas, ... | Authors: | Amano, Y. | Deposit date: | 2022-07-01 | Release date: | 2022-08-10 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Discovery and biological evaluation of 1-{2,7-diazaspiro[3.5]nonan-2-yl}prop-2-en-1-one derivatives as covalent inhibitors of KRAS G12C with favorable metabolic stability and anti-tumor activity. Bioorg.Med.Chem., 71, 2022
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7YCC
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![BU of 7ycc by Molmil](/molmil-images/mine/7ycc) | KRas G12C in complex with Compound 5c | Descriptor: | 1-[7-[6-chloranyl-8-fluoranyl-7-(5-methyl-1~{H}-indazol-4-yl)-2-[(1-methylpiperidin-4-yl)amino]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]propan-1-one, GUANOSINE-5'-DIPHOSPHATE, Isoform 2B of GTPase KRas, ... | Authors: | Amano, Y. | Deposit date: | 2022-07-01 | Release date: | 2022-08-10 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Discovery and biological evaluation of 1-{2,7-diazaspiro[3.5]nonan-2-yl}prop-2-en-1-one derivatives as covalent inhibitors of KRAS G12C with favorable metabolic stability and anti-tumor activity. Bioorg.Med.Chem., 71, 2022
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5Y4P
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![BU of 5y4p by Molmil](/molmil-images/mine/5y4p) | Crystal structure of Trypanosoma cruzi spermidine synthase in complex with 5-methoxy-2-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)phenol | Descriptor: | 5'-[(S)-(3-AMINOPROPYL)(METHYL)-LAMBDA~4~-SULFANYL]-5'-DEOXYADENOSINE, 5-methoxy-2-[(5R)-5-methyl-4,5-dihydro-1H-imidazol-2-yl]phenol, Spermidine synthase, ... | Authors: | Amano, Y, Tateishi, Y. | Deposit date: | 2017-08-04 | Release date: | 2018-08-08 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (2.16 Å) | Cite: | Discovery of a Hidden Trypanosoma cruzi Spermidine Synthase Binding Site and Inhibitors through In Silico, In Vitro , and X-ray Crystallography. Acs Omega, 8, 2023
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5B1S
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![BU of 5b1s by Molmil](/molmil-images/mine/5b1s) | Crystal structure of Trypanosoma cruzi spermidine synthase in complex with 2-(2-fluorophenyl)ethanamine | Descriptor: | 2-(2-fluorophenyl)ethanamine, 5'-[(S)-(3-AMINOPROPYL)(METHYL)-LAMBDA~4~-SULFANYL]-5'-DEOXYADENOSINE, Spermidine synthase, ... | Authors: | Amano, Y, Tateishi, Y. | Deposit date: | 2015-12-17 | Release date: | 2016-12-21 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.58 Å) | Cite: | In silico, in vitro, X-ray crystallography, and integrated strategies for discovering spermidine synthase inhibitors for Chagas disease Sci Rep, 7, 2017
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6AAJ
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![BU of 6aaj by Molmil](/molmil-images/mine/6aaj) | Crystal structure of JAK2 in complex with peficitinib | Descriptor: | 4-[[(1S,3R)-5-oxidanyl-2-adamantyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide, Tyrosine-protein kinase JAK2 | Authors: | Amano, Y, Tateishi, Y. | Deposit date: | 2018-07-18 | Release date: | 2018-08-15 | Last modified: | 2023-03-08 | Method: | X-RAY DIFFRACTION (2.37 Å) | Cite: | Discovery and structural characterization of peficitinib (ASP015K) as a novel and potent JAK inhibitor Bioorg. Med. Chem., 26, 2018
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3D5F
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![BU of 3d5f by Molmil](/molmil-images/mine/3d5f) | Crystal Structure of PPAR-delta complex | Descriptor: | Peroxisome proliferator-activated receptor delta, {4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenoxy}acetic acid | Authors: | Amano, Y. | Deposit date: | 2008-05-16 | Release date: | 2008-06-03 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | PPAR-Delta Activation Contributes to Neuroprotectio Against Thapsigargin-Induced SH-SY5Y Cell Death to be published
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6AAH
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![BU of 6aah by Molmil](/molmil-images/mine/6aah) | Crystal structure of JAK1 in complex with peficitinib | Descriptor: | 4-[[(1S,3R)-5-oxidanyl-2-adamantyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide, Tyrosine-protein kinase JAK1 | Authors: | Amano, Y. | Deposit date: | 2018-07-18 | Release date: | 2018-08-15 | Last modified: | 2018-10-24 | Method: | X-RAY DIFFRACTION (1.83 Å) | Cite: | Discovery and structural characterization of peficitinib (ASP015K) as a novel and potent JAK inhibitor Bioorg. Med. Chem., 26, 2018
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6AAK
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![BU of 6aak by Molmil](/molmil-images/mine/6aak) | Crystal structure of JAK3 in complex with peficitinib | Descriptor: | 4-[[(1S,3R)-5-oxidanyl-2-adamantyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide, Tyrosine-protein kinase JAK3 | Authors: | Amano, Y. | Deposit date: | 2018-07-18 | Release date: | 2018-08-15 | Last modified: | 2018-10-24 | Method: | X-RAY DIFFRACTION (2.67 Å) | Cite: | Discovery and structural characterization of peficitinib (ASP015K) as a novel and potent JAK inhibitor Bioorg. Med. Chem., 26, 2018
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4WN1
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![BU of 4wn1 by Molmil](/molmil-images/mine/4wn1) | Crystal structure of PDE10A in complex with 1-methyl-5-(1-methyl-3-{[4-(quinolin-2-yl)phenoxy]methyl}-1H-pyrazol-4-yl)pyridin-2(1H)-one | Descriptor: | 1-methyl-5-(1-methyl-3-{[4-(quinolin-2-yl)phenoxy]methyl}-1H-pyrazol-4-yl)pyridin-2(1H)-one, MAGNESIUM ION, ZINC ION, ... | Authors: | Amano, Y, Honbou, K. | Deposit date: | 2014-10-10 | Release date: | 2014-12-31 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (3.13 Å) | Cite: | Synthesis, SAR study, and biological evaluation of novel quinoline derivatives as phosphodiesterase 10A inhibitors with reduced CYP3A4 inhibition. Bioorg.Med.Chem., 23, 2015
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5Y4Q
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![BU of 5y4q by Molmil](/molmil-images/mine/5y4q) | Crystal structure of Trypanosoma cruzi spermidine synthase in complex with N-(4-methoxyphenyl)quinolin-4-amine | Descriptor: | 5'-[(S)-(3-AMINOPROPYL)(METHYL)-LAMBDA~4~-SULFANYL]-5'-DEOXYADENOSINE, N-(4-methoxyphenyl)quinolin-4-amine, Spermidine synthase, ... | Authors: | Amano, Y, Tateishi, Y. | Deposit date: | 2017-08-04 | Release date: | 2018-08-08 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (2.07 Å) | Cite: | Discovery of a Hidden Trypanosoma cruzi Spermidine Synthase Binding Site and Inhibitors through In Silico, In Vitro , and X-ray Crystallography. Acs Omega, 8, 2023
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4XY2
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![BU of 4xy2 by Molmil](/molmil-images/mine/4xy2) | Crystal structure of PDE10A in complex with ASP9436 | Descriptor: | 1-methyl-5-(1-methyl-3-{[4-(1-methyl-1H-benzimidazol-4-yl)phenoxy]methyl}-1H-pyrazol-4-yl)pyridin-2(1H)-one, MAGNESIUM ION, ZINC ION, ... | Authors: | Amano, Y, Honbou, K. | Deposit date: | 2015-02-02 | Release date: | 2015-06-17 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.03 Å) | Cite: | Addressing phototoxicity observed in a novel series of biaryl derivatives: Discovery of potent, selective and orally active phosphodiesterase 10A inhibitor ASP9436 Bioorg.Med.Chem., 23, 2015
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