2VNT
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![BU of 2vnt by Molmil](/molmil-images/mine/2vnt) | UROKINASE-TYPE PLASMINOGEN ACTIVATOR INHIBITOR COMPLEX WITH A 1-(7- SULPHOAMIDOISOQUINOLINYL)GUANIDINE | 分子名称: | 1-({4-CHLORO-1-[(DIAMINOMETHYLIDENE)AMINO]ISOQUINOLIN-7-YL}SULFONYL)-D-PROLINE, SULFATE ION, UROKINASE-TYPE PLASMINOGEN ACTIVATOR | 著者 | Fish, P.V, Barber, C.G, Brown, D.G, Butt, R, Henry, B.T, Horne, V, Huggins, J.P, Mccleverty, D, Phillips, C, Webster, R, Dickinson, R.P, Collis, M.G, King, E, O'Gara, M, Mcintosh, F. | 登録日 | 2008-02-07 | 公開日 | 2008-02-19 | 最終更新日 | 2011-07-13 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | Selective Urokinase-Type Plasminogen Activator (Upa) Inhibitors 4. 1-(7-Sulphonamidoisoquinolinyl) Guanidines J.Med.Chem., 50, 2007
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4HBW
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![BU of 4hbw by Molmil](/molmil-images/mine/4hbw) | Crystal Structure of the first bromodomain of human BRD4 in complex with a quinazoline ligand | 分子名称: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, N-ethyl-3-methyl-2-oxo-1,2,3,4-tetrahydroquinazoline-6-sulfonamide, ... | 著者 | Filippakopoulos, P, Picaud, S, Qi, J, Felletar, I, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A, Fish, P.V, Bunnage, M.E, Cook, A.S, Owen, D.R, Knapp, S, Structural Genomics Consortium (SGC) | 登録日 | 2012-09-28 | 公開日 | 2012-10-31 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (1.69 Å) | 主引用文献 | Identification of a Chemical Probe for Bromo and Extra C-Terminal Bromodomain Inhibition through Optimization of a Fragment-Derived Hit. J.Med.Chem., 55, 2012
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4HBY
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![BU of 4hby by Molmil](/molmil-images/mine/4hby) | Crystal Structure of the first bromodomain of human BRD4 in complex with a quinazolin ligand | 分子名称: | 1,2-ETHANEDIOL, 3-methyl-2-oxo-N-phenyl-1,2,3,4-tetrahydroquinazoline-6-sulfonamide, Bromodomain-containing protein 4 | 著者 | Filippakopoulos, P, Picaud, S, Qi, J, Felletar, I, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A, Fish, P.V, Bunnage, M.E, Cook, A.S, Owen, D.R, Knapp, S, Structural Genomics Consortium (SGC) | 登録日 | 2012-09-28 | 公開日 | 2012-10-31 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (1.59 Å) | 主引用文献 | Identification of a Chemical Probe for Bromo and Extra C-Terminal Bromodomain Inhibition through Optimization of a Fragment-Derived Hit. J.Med.Chem., 55, 2012
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4HBV
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![BU of 4hbv by Molmil](/molmil-images/mine/4hbv) | Crystal Structure of the first bromodomain of human BRD4 in complex with a quinazolin ligand | 分子名称: | 1,2-ETHANEDIOL, 6-bromo-3-methyl-3,4-dihydroquinazolin-2(1H)-one, Bromodomain-containing protein 4 | 著者 | Filippakopoulos, P, Picaud, S, Qi, J, Felletar, I, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A, Fish, P.V, Bunnage, M.E, Cook, A.S, Owen, D.R, Knapp, S, Structural Genomics Consortium (SGC) | 登録日 | 2012-09-28 | 公開日 | 2012-10-31 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (1.63 Å) | 主引用文献 | Identification of a Chemical Probe for Bromo and Extra C-Terminal Bromodomain Inhibition through Optimization of a Fragment-Derived Hit. J.Med.Chem., 55, 2012
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4HBX
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![BU of 4hbx by Molmil](/molmil-images/mine/4hbx) | Crystal Structure of the first bromodomain of human BRD4 in complex with a quinazolin ligand | 分子名称: | 3-methyl-6-(pyrrolidin-1-ylsulfonyl)-3,4-dihydroquinazolin-2(1H)-one, Bromodomain-containing protein 4 | 著者 | Filippakopoulos, P, Picaud, S, Qi, J, Felletar, I, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A, Fish, P.V, Bunnage, M.E, Cook, A.S, Owen, D.R, Knapp, S, Structural Genomics Consortium (SGC) | 登録日 | 2012-09-28 | 公開日 | 2012-10-31 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (1.62 Å) | 主引用文献 | Identification of a Chemical Probe for Bromo and Extra C-Terminal Bromodomain Inhibition through Optimization of a Fragment-Derived Hit. J.Med.Chem., 55, 2012
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5JUW
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![BU of 5juw by Molmil](/molmil-images/mine/5juw) | complex of Dot1l with SS148 | 分子名称: | (2~{S})-2-azanyl-4-[[(2~{S},3~{S},4~{R},5~{R})-5-(4-azanyl-5-cyano-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl]butanoic acid, Histone-lysine N-methyltransferase, H3 lysine-79 specific, ... | 著者 | Yu, W, Tempel, W, Li, Y, Spurr, S.S, Bayle, E.D, Fish, P.V, Schapira, M, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Weigelt, J, Brown, P.J, Structural Genomics Consortium (SGC) | 登録日 | 2016-05-10 | 公開日 | 2016-06-22 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (2.28 Å) | 主引用文献 | Complex of Dot1l with SS148 To Be Published
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4E96
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![BU of 4e96 by Molmil](/molmil-images/mine/4e96) | Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor PFi-1 | 分子名称: | 1,2-ETHANEDIOL, 2-methoxy-N-(3-methyl-2-oxo-1,2,3,4-tetrahydroquinazolin-6-yl)benzenesulfonamide, Bromodomain-containing protein 4, ... | 著者 | Filippakopoulos, P, Picaud, S, Felletar, I, Fedorov, O, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Weigelt, J, Fish, P, Bunnage, M, Owen, D, Knapp, S, Cook, A, Structural Genomics Consortium (SGC) | 登録日 | 2012-03-20 | 公開日 | 2012-04-18 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (1.92 Å) | 主引用文献 | Identification of a chemical probe for bromo and extra C-terminal bromodomain inhibition through optimization of a fragment-derived hit. J.Med.Chem., 55, 2012
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6YSK
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![BU of 6ysk by Molmil](/molmil-images/mine/6ysk) | 1-phenylpyrroles and 1-enylpyrrolidines as inhibitors of Notum | 分子名称: | (3~{S})-1-[4-chloranyl-3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | 著者 | Zhao, Y, Jones, E.Y, Fish, P. | 登録日 | 2020-04-22 | 公開日 | 2020-09-16 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.21 Å) | 主引用文献 | Screening of a Custom-Designed Acid Fragment Library Identifies 1-Phenylpyrroles and 1-Phenylpyrrolidines as Inhibitors of Notum Carboxylesterase Activity. J.Med.Chem., 63, 2020
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6YUY
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![BU of 6yuy by Molmil](/molmil-images/mine/6yuy) | STRUCTURE OF THE WNT DEACYLASE NOTUM IN COMPLEX WITH A PYRROLE-3-CARBOXYLIC ACID FRAGMENT 471 | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-methyl-5-(trifluoromethyl)-1~{H}-pyrrole-3-carboxylic acid, DIMETHYL SULFOXIDE, ... | 著者 | Hillier, J, Ruza, R.R, Jones, E.Y. | 登録日 | 2020-04-27 | 公開日 | 2020-05-06 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Screening of a Custom-Designed Acid Fragment Library Identifies 1-Phenylpyrroles and 1-Phenylpyrrolidines as Inhibitors of Notum Carboxylesterase Activity. J.Med.Chem., 63, 2020
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5MYG
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![BU of 5myg by Molmil](/molmil-images/mine/5myg) | Crystal structure of the bromodomain of human BRPF1 in complex with NI-57 chemical probe | 分子名称: | 4-cyano-~{N}-(1,3-dimethyl-2-oxidanylidene-quinolin-6-yl)-2-methoxy-benzenesulfonamide, Peregrin | 著者 | Tallant, C, Igoe, N, Bayle, E.D, Krojer, T, Nunez-Alonso, G, Kopec, J, Fitzpatrick, F, Savitsky, P, Fedorov, O, Brennan, P.E, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Muller, S, Fish, P, Knapp, S, Structural Genomics Consortium (SGC) | 登録日 | 2017-01-26 | 公開日 | 2017-08-09 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | Design of a Chemical Probe for the Bromodomain and Plant Homeodomain Finger-Containing (BRPF) Family of Proteins. J. Med. Chem., 60, 2017
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5T4U
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![BU of 5t4u by Molmil](/molmil-images/mine/5t4u) | Crystal structure of the bromodomain of human BRPF1 in complex with a quinolinone ligand | 分子名称: | 1-METHYLQUINOLIN-2(1H)-ONE, NITRATE ION, Peregrin | 著者 | Tallant, C, Igoe, N, Bayle, E.D, Nunez-Alonso, G, Newman, J.A, Mathea, S, Savitsky, P, Fedorov, O, Brennan, P.E, Muller, S, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Fish, P, Knapp, S, Structural Genomics Consortium (SGC) | 登録日 | 2016-08-30 | 公開日 | 2017-02-08 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | 主引用文献 | Design of a Biased Potent Small Molecule Inhibitor of the Bromodomain and PHD Finger-Containing (BRPF) Proteins Suitable for Cellular and in Vivo Studies. J. Med. Chem., 60, 2017
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5T4V
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![BU of 5t4v by Molmil](/molmil-images/mine/5t4v) | Crystal structure of the bromodomain of human BRPF1 in complex with NI-48 ligand | 分子名称: | 1,2-ETHANEDIOL, 4-cyano-N-(7-methoxy-1,4-dimethyl-2-oxo-1,2-dihydroquinolin-6-yl)benzene-1-sulfonamide, FORMIC ACID, ... | 著者 | Tallant, C, Igoe, N, Bayle, E.D, Nunez-Alonso, G, Newman, J.A, Mathea, S, Savitsky, P, Fedorov, O, Brennan, P.E, Muller, S, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Fish, P, Knapp, S, Structural Genomics Consortium (SGC) | 登録日 | 2016-08-30 | 公開日 | 2017-02-08 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | 主引用文献 | Design of a Biased Potent Small Molecule Inhibitor of the Bromodomain and PHD Finger-Containing (BRPF) Proteins Suitable for Cellular and in Vivo Studies. J. Med. Chem., 60, 2017
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6T2H
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![BU of 6t2h by Molmil](/molmil-images/mine/6t2h) | Furano[2,3-d]prymidine amides as Notum inhibitors | 分子名称: | 1,2-ETHANEDIOL, 2-[[(4~{S})-5-chloranyl-6-methyl-1,2,3,4-tetrahydrothieno[2,3-d]pyrimidin-4-yl]sulfanyl]ethanoic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | 著者 | Zhao, Y, Jones, E.Y. | 登録日 | 2019-10-08 | 公開日 | 2020-01-01 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.41 Å) | 主引用文献 | Scaffold-hopping identifies furano[2,3-d]pyrimidine amides as potent Notum inhibitors. Bioorg.Med.Chem.Lett., 30, 2020
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6T2K
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![BU of 6t2k by Molmil](/molmil-images/mine/6t2k) | Furano[2,3-d]prymidine amides as Notum inhibitors | 分子名称: | 1,2-ETHANEDIOL, 2-(6-chloranyl-7-cyclopropyl-thieno[3,2-d]pyrimidin-4-yl)sulfanylethanoic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | 著者 | Zhao, Y, Jones, E.Y. | 登録日 | 2019-10-08 | 公開日 | 2020-01-01 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.38 Å) | 主引用文献 | Scaffold-hopping identifies furano[2,3-d]pyrimidine amides as potent Notum inhibitors. Bioorg.Med.Chem.Lett., 30, 2020
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7PJR
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![BU of 7pjr by Molmil](/molmil-images/mine/7pjr) | Notum_ARUK3000438 | 分子名称: | 1-[4-chloranyl-3-(trifluoromethyl)phenyl]-1,2,3-triazole, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ... | 著者 | Vecchia, L, Zhao, Y, Fish, P, Jones, E.Y. | 登録日 | 2021-08-24 | 公開日 | 2022-09-07 | 最終更新日 | 2023-03-22 | 実験手法 | X-RAY DIFFRACTION (1.51 Å) | 主引用文献 | Design of a Potent, Selective, and Brain-Penetrant Inhibitor of Wnt-Deactivating Enzyme Notum by Optimization of a Crystallographic Fragment Hit. J.Med.Chem., 65, 2022
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7PK3
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![BU of 7pk3 by Molmil](/molmil-images/mine/7pk3) | Notum_ARUK3001185 | 分子名称: | 1-[2,4-bis(chloranyl)-3-(trifluoromethyl)phenyl]-1,2,3-triazole, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ... | 著者 | Vecchia, L, Hillier, J, Zhao, Y, Fish, P, Jones, E.Y. | 登録日 | 2021-08-25 | 公開日 | 2022-09-07 | 最終更新日 | 2024-02-07 | 実験手法 | X-RAY DIFFRACTION (1.41 Å) | 主引用文献 | Design of a Potent, Selective, and Brain-Penetrant Inhibitor of Wnt-Deactivating Enzyme Notum by Optimization of a Crystallographic Fragment Hit. J.Med.Chem., 65, 2022
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7PKV
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![BU of 7pkv by Molmil](/molmil-images/mine/7pkv) | Notum_Inhibitor ARUK3000223 | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, Palmitoleoyl-protein carboxylesterase NOTUM, ... | 著者 | Ruza, R, Zhao, Y, Fish, P, Jones, E.Y. | 登録日 | 2021-08-26 | 公開日 | 2022-09-07 | 最終更新日 | 2024-02-07 | 実験手法 | X-RAY DIFFRACTION (1.68 Å) | 主引用文献 | Design of a Potent, Selective, and Brain-Penetrant Inhibitor of Wnt-Deactivating Enzyme Notum by Optimization of a Crystallographic Fragment Hit. J.Med.Chem., 65, 2022
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8BT7
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![BU of 8bt7 by Molmil](/molmil-images/mine/8bt7) | Notum Inhibitor ARUK3004903 | 分子名称: | 1,2-ETHANEDIOL, 1-[3,4-bis(chloranyl)-5-methyl-indol-1-yl]ethanone, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | 著者 | Zhao, Y, Jones, E.Y, Fish, P. | 登録日 | 2022-11-28 | 公開日 | 2022-12-14 | 最終更新日 | 2023-06-28 | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | 主引用文献 | Designed switch from covalent to non-covalent inhibitors of carboxylesterase Notum activity. Eur.J.Med.Chem., 251, 2023
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8BTC
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![BU of 8btc by Molmil](/molmil-images/mine/8btc) | Notum Inhibitor ARUK3004558 | 分子名称: | 1,2-ETHANEDIOL, 1-[4,5-bis(chloranyl)-2,3-dihydroindol-1-yl]ethanone, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | 著者 | Zhao, Y, Jones, E.Y, Fish, P. | 登録日 | 2022-11-28 | 公開日 | 2022-12-14 | 最終更新日 | 2023-06-28 | 実験手法 | X-RAY DIFFRACTION (1.54 Å) | 主引用文献 | Designed switch from covalent to non-covalent inhibitors of carboxylesterase Notum activity. Eur.J.Med.Chem., 251, 2023
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8BT5
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![BU of 8bt5 by Molmil](/molmil-images/mine/8bt5) | Notum Inhibitor ARUK3004877 | 分子名称: | 1,2-ETHANEDIOL, 1-(4-fluoranylspiro[2~{H}-indole-3,1'-cyclobutane]-1-yl)ethanone, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | 著者 | Zhao, Y, Jones, E.Y, Fish, P. | 登録日 | 2022-11-27 | 公開日 | 2022-12-14 | 最終更新日 | 2023-06-28 | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | 主引用文献 | Designed switch from covalent to non-covalent inhibitors of carboxylesterase Notum activity. Eur.J.Med.Chem., 251, 2023
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8BTI
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![BU of 8bti by Molmil](/molmil-images/mine/8bti) | Notum Inhibitor ARUK3004556 | 分子名称: | 1,2-ETHANEDIOL, 1-(4-chloranylindol-1-yl)-2-methoxy-ethanone, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | 著者 | Zhao, Y, Jones, E.Y, Fish, P. | 登録日 | 2022-11-28 | 公開日 | 2022-12-14 | 最終更新日 | 2023-06-28 | 実験手法 | X-RAY DIFFRACTION (1.31 Å) | 主引用文献 | Designed switch from covalent to non-covalent inhibitors of carboxylesterase Notum activity. Eur.J.Med.Chem., 251, 2023
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8BSQ
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![BU of 8bsq by Molmil](/molmil-images/mine/8bsq) | Notum Inhibitor ARUK3006561 | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, Palmitoleoyl-protein carboxylesterase NOTUM, ... | 著者 | Zhao, Y, Jones, E.Y, Fish, P. | 登録日 | 2022-11-26 | 公開日 | 2022-12-14 | 最終更新日 | 2023-06-28 | 実験手法 | X-RAY DIFFRACTION (1.45 Å) | 主引用文献 | Designed switch from covalent to non-covalent inhibitors of carboxylesterase Notum activity. Eur.J.Med.Chem., 251, 2023
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8BSP
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![BU of 8bsp by Molmil](/molmil-images/mine/8bsp) | Notum Inhibitor ARUK3006560 | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, Palmitoleoyl-protein carboxylesterase NOTUM, ... | 著者 | Zhao, Y, Jones, E.Y, Fish, P. | 登録日 | 2022-11-26 | 公開日 | 2022-12-14 | 最終更新日 | 2023-06-28 | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | 主引用文献 | Designed switch from covalent to non-covalent inhibitors of carboxylesterase Notum activity. Eur.J.Med.Chem., 251, 2023
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8BSR
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![BU of 8bsr by Molmil](/molmil-images/mine/8bsr) | Notum Inhibitor ARUK3006562 | 分子名称: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ... | 著者 | Zhao, Y, Jones, E.Y, Fish, P. | 登録日 | 2022-11-26 | 公開日 | 2022-12-14 | 最終更新日 | 2023-06-28 | 実験手法 | X-RAY DIFFRACTION (1.45 Å) | 主引用文献 | Designed switch from covalent to non-covalent inhibitors of carboxylesterase Notum activity. Eur.J.Med.Chem., 251, 2023
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8BT2
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![BU of 8bt2 by Molmil](/molmil-images/mine/8bt2) | Notum Inhibitor ARUK3004876 | 分子名称: | 1,2-ETHANEDIOL, 1-[5-chloranyl-4-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethanone, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | 著者 | Zhao, Y, Jones, E.Y, Fish, P. | 登録日 | 2022-11-27 | 公開日 | 2022-12-14 | 最終更新日 | 2023-06-28 | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | 主引用文献 | Designed switch from covalent to non-covalent inhibitors of carboxylesterase Notum activity. Eur.J.Med.Chem., 251, 2023
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