タイトル | Structure-Based Design of Xanthine-Imidazopyridines and -Imidazothiazoles as Highly Potent and In Vivo Efficacious Tryptophan Hydroxylase Inhibitors. |
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ジャーナル・号・ページ | J. Med. Chem., Vol. 66, Page 14866-14896, Year 2023 |
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掲載日 | 2023年2月13日 (構造データの登録日) |
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著者 | Specker, E. / Wesolowski, R. / Schutz, A. / Matthes, S. / Mallow, K. / Wasinska-Kalwa, M. / Winkler, L. / Oder, A. / Alenina, N. / Pleimes, D. ...Specker, E. / Wesolowski, R. / Schutz, A. / Matthes, S. / Mallow, K. / Wasinska-Kalwa, M. / Winkler, L. / Oder, A. / Alenina, N. / Pleimes, D. / von Kries, J.P. / Heinemann, U. / Bader, M. / Nazare, M. |
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リンク | J. Med. Chem. / PubMed:37905925 |
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手法 | X線回折 |
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解像度 | 1.45914977372 - 1.9 Å |
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構造データ | PDB-8cji: Crystal structure of human tryptophan hydroxylase 1 in complex with inhibitor KM-07-052 手法: X-RAY DIFFRACTION / 解像度: 1.65 Å PDB-8cjj: Crystal structure of human tryptophan hydroxylase 1 in complex with inhibitor KM-06-057 手法: X-RAY DIFFRACTION / 解像度: 1.66415657298 Å PDB-8cjk: Crystal structure of human tryptophan hydroxylase 1 in complex with inhibitor KM-06-098 手法: X-RAY DIFFRACTION / 解像度: 1.45914977372 Å PDB-8cjl: Crystal structure of human tryptophan hydroxylase 1 in complex with inhibitor TPT-004 手法: X-RAY DIFFRACTION / 解像度: 1.83 Å PDB-8cjm: Crystal structure of human tryptophan hydroxylase 1 in complex with inhibitor KM-07-047 手法: X-RAY DIFFRACTION / 解像度: 1.9 Å PDB-8cjn: Crystal structure of human tryptophan hydroxylase 1 in complex with inhibitor KM-06-070 手法: X-RAY DIFFRACTION / 解像度: 1.6808093833 Å PDB-8cjo: Crystal structure of human tryptophan hydroxylase 1 in complex with inhibitor KM-06-004 手法: X-RAY DIFFRACTION / 解像度: 1.86633703305 Å |
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化合物 | ChemComp-UWC: methyl (2~{S})-2-azanyl-3-[[3-[[3-ethyl-2,6-bis(oxidanylidene)-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)purin-7-yl]methyl]phenyl]carbonylamino]propanoate
ChemComp-UVF: 3-ethyl-7-(phenylmethyl)-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione
ChemComp-UVU: 3-ethyl-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-7-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]purine-2,6-dione
ChemComp-UXC: 3-ethyl-8-[(2-methyl-5~{H}-imidazo[2,1-b][1,3]thiazol-6-yl)methyl]-7-(oxetan-3-ylmethyl)purine-2,6-dione
ChemComp-UXL: 7-(cyclobutylmethyl)-3-ethyl-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione
ChemComp-UX3: 3-ethyl-7-[(4-phenylphenyl)methyl]-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione
ChemComp-UWL: 1-[(3~{S})-3-(4-chloranyl-2-fluoranyl-phenyl)-1,4,8-triazatricyclo[7.4.0.0^{2,7}]trideca-2(7),8-dien-4-yl]-2-(2-ethyl-6-methyl-pyridin-3-yl)oxy-ethanone
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由来 | - homo sapiens (ヒト)
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キーワード | METAL BINDING PROTEIN / catalytic domain of human tryptophan hydroxylase 1 (TPH1) / inhibitor complex / catalytic domain / TPH1 / inhibitor |
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