7QVZ
 
 | | ARUK3001043_Notum | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ... | | Authors: | Zhao, Y, Hillier, J, Willis, N.J, Mahy, W, Fish, P, Jones, E.Y. | | Deposit date: | 2022-01-24 | | Release date: | 2022-05-04 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.47 Å) | | Cite: | Structure Activity Analysis of Notum Fragment Screen Hits with Development
To Be Published
|
|
4E47
 | | SET7/9 in complex with inhibitor (R)-(3-(3-cyanophenyl)-1-oxo-1-(pyrrolidin-1-yl)propan-2-yl)-1,2,3,4-tetrahydroisoquinoline-6- sulfonamide and S-adenosylmethionine | | Descriptor: | (R)-(3-(3-cyanophenyl)-1-oxo-1-(pyrrolidin-1-yl)propan-2-yl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide, BETA-MERCAPTOETHANOL, Histone-lysine N-methyltransferase SETD7, ... | | Authors: | Walker, J.R, Ouyang, H, Dong, A, Fish, P, Cook, A, Barsyte, D, Vedadi, M, Tatlock, J, Owen, D, Bunnage, M, Bountra, C, Weigelt, J, Edwards, A.M, Arrowsmith, C.H, Brown, P.J, Structural Genomics Consortium (SGC) | | Deposit date: | 2012-03-12 | | Release date: | 2012-03-28 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Setd7 in Complex with Inhibitor and SAM
To be Published
|
|
7B3X
 | | Notum complex with ARUK3003748 | | Descriptor: | 6-(m-tolylthio)-[1,2,4]triazolo[4,3-b]pyridazin-3(2H)-one, DIMETHYL SULFOXIDE, Palmitoleoyl-protein carboxylesterase NOTUM, ... | | Authors: | Fish, P, Jones, E.Y. | | Deposit date: | 2020-12-01 | | Release date: | 2021-12-08 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.34 Å) | | Cite: | Virtual Screening Directly Identifies New Fragment-Sized Inhibitors of Carboxylesterase Notum with Nanomolar Activity.
J.Med.Chem., 65, 2022
|
|
7B45
 | | Notum complex with ARUK3003934 | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 6-(3-methylsulfanylphenyl)sulfanyl-2~{H}-[1,2,4]triazolo[4,3-b]pyridazin-3-one, ... | | Authors: | Fish, P, Jones, E.Y. | | Deposit date: | 2020-12-02 | | Release date: | 2022-01-12 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.38 Å) | | Cite: | Virtual Screening Directly Identifies New Fragment-Sized Inhibitors of Carboxylesterase Notum with Nanomolar Activity.
J.Med.Chem., 65, 2022
|
|
5T4V
 | | Crystal structure of the bromodomain of human BRPF1 in complex with NI-48 ligand | | Descriptor: | 1,2-ETHANEDIOL, 4-cyano-N-(7-methoxy-1,4-dimethyl-2-oxo-1,2-dihydroquinolin-6-yl)benzene-1-sulfonamide, FORMIC ACID, ... | | Authors: | 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) | | Deposit date: | 2016-08-30 | | Release date: | 2017-02-08 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | 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
|
|
5T4U
 | | Crystal structure of the bromodomain of human BRPF1 in complex with a quinolinone ligand | | Descriptor: | 1-METHYLQUINOLIN-2(1H)-ONE, NITRATE ION, Peregrin | | Authors: | 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) | | Deposit date: | 2016-08-30 | | Release date: | 2017-02-08 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | 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
|
|
5MYG
 | | Crystal structure of the bromodomain of human BRPF1 in complex with NI-57 chemical probe | | Descriptor: | 4-cyano-~{N}-(1,3-dimethyl-2-oxidanylidene-quinolin-6-yl)-2-methoxy-benzenesulfonamide, Peregrin | | Authors: | 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) | | Deposit date: | 2017-01-26 | | Release date: | 2017-08-09 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Design of a Chemical Probe for the Bromodomain and Plant Homeodomain Finger-Containing (BRPF) Family of Proteins.
J. Med. Chem., 60, 2017
|
|
7PJR
 | | Notum_ARUK3000438 | | Descriptor: | 1-[4-chloranyl-3-(trifluoromethyl)phenyl]-1,2,3-triazole, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ... | | Authors: | Vecchia, L, Zhao, Y, Fish, P, Jones, E.Y. | | Deposit date: | 2021-08-24 | | Release date: | 2022-09-07 | | Last modified: | 2023-03-22 | | Method: | X-RAY DIFFRACTION (1.51 Å) | | Cite: | 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
|
|
7PK3
 | | Notum_ARUK3001185 | | Descriptor: | 1-[2,4-bis(chloranyl)-3-(trifluoromethyl)phenyl]-1,2,3-triazole, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ... | | Authors: | Vecchia, L, Hillier, J, Zhao, Y, Fish, P, Jones, E.Y. | | Deposit date: | 2021-08-25 | | Release date: | 2022-09-07 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.41 Å) | | Cite: | 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
|
|
7PKV
 | | Notum_Inhibitor ARUK3000223 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, Palmitoleoyl-protein carboxylesterase NOTUM, ... | | Authors: | Ruza, R, Zhao, Y, Fish, P, Jones, E.Y. | | Deposit date: | 2021-08-26 | | Release date: | 2022-09-07 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.68 Å) | | Cite: | 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
|
|
4E96
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor PFi-1 | | Descriptor: | 1,2-ETHANEDIOL, 2-methoxy-N-(3-methyl-2-oxo-1,2,3,4-tetrahydroquinazolin-6-yl)benzenesulfonamide, Bromodomain-containing protein 4, ... | | Authors: | 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) | | Deposit date: | 2012-03-20 | | Release date: | 2012-04-18 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | 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
|
|
8BT7
 | | Notum Inhibitor ARUK3004903 | | Descriptor: | 1,2-ETHANEDIOL, 1-[3,4-bis(chloranyl)-5-methyl-indol-1-yl]ethanone, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Zhao, Y, Jones, E.Y, Fish, P. | | Deposit date: | 2022-11-28 | | Release date: | 2022-12-14 | | Last modified: | 2023-06-28 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Designed switch from covalent to non-covalent inhibitors of carboxylesterase Notum activity.
Eur.J.Med.Chem., 251, 2023
|
|
8BT0
 | | Notum Inhibitor ARUK3005518 | | Descriptor: | (3~{a}~{S})-2,2-bis(fluoranyl)-3~{a},4-dihydro-3~{H}-pyrrolo[1,2-a]indol-1-one, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Zhao, Y, Jones, E.Y, Fish, P. | | Deposit date: | 2022-11-27 | | Release date: | 2022-12-14 | | Last modified: | 2023-06-28 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Designed switch from covalent to non-covalent inhibitors of carboxylesterase Notum activity.
Eur.J.Med.Chem., 251, 2023
|
|
8BTH
 | | Notum Inhibitor ARUK3004552 | | Descriptor: | 1,2-ETHANEDIOL, 1-(2,3-dihydroindol-1-yl)prop-2-en-1-one, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Zhao, Y, Jones, E.Y, Fish, P. | | Deposit date: | 2022-11-28 | | Release date: | 2022-12-14 | | Last modified: | 2023-06-28 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Designed switch from covalent to non-covalent inhibitors of carboxylesterase Notum activity.
Eur.J.Med.Chem., 251, 2023
|
|
8BT8
 | | Notum Inhibitor ARUK3004048 | | Descriptor: | 1,2-ETHANEDIOL, 1-indol-1-ylethanone, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Zhao, Y, Jones, E.Y, Fish, P. | | Deposit date: | 2022-11-28 | | Release date: | 2022-12-28 | | Last modified: | 2023-07-19 | | Method: | X-RAY DIFFRACTION (1.28 Å) | | Cite: | Designed switch from covalent to non-covalent inhibitors of carboxylesterase Notum activity.
Eur.J.Med.Chem., 251, 2023
|
|
8BTC
 | | Notum Inhibitor ARUK3004558 | | Descriptor: | 1,2-ETHANEDIOL, 1-[4,5-bis(chloranyl)-2,3-dihydroindol-1-yl]ethanone, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Zhao, Y, Jones, E.Y, Fish, P. | | Deposit date: | 2022-11-28 | | Release date: | 2022-12-14 | | Last modified: | 2023-06-28 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | Designed switch from covalent to non-covalent inhibitors of carboxylesterase Notum activity.
Eur.J.Med.Chem., 251, 2023
|
|
8BSZ
 | | Notum Inhibitor ARUK3005522 | | Descriptor: | (3~{a}~{R})-2,3,3~{a},4-tetrahydropyrrolo[1,2-a]indol-1-one, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Zhao, Y, Jones, E.Y, Fish, P. | | Deposit date: | 2022-11-27 | | Release date: | 2022-12-14 | | Last modified: | 2023-06-28 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Designed switch from covalent to non-covalent inhibitors of carboxylesterase Notum activity.
Eur.J.Med.Chem., 251, 2023
|
|
8BTE
 | | Notum Inhibitor ARUK3004470 | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ... | | Authors: | Zhao, Y, Jones, E.Y, Fish, P. | | Deposit date: | 2022-11-28 | | Release date: | 2022-12-14 | | Last modified: | 2023-06-28 | | Method: | X-RAY DIFFRACTION (1.62 Å) | | Cite: | Designed switch from covalent to non-covalent inhibitors of carboxylesterase Notum activity.
Eur.J.Med.Chem., 251, 2023
|
|
8BSR
 | | Notum Inhibitor ARUK3006562 | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ... | | Authors: | Zhao, Y, Jones, E.Y, Fish, P. | | Deposit date: | 2022-11-26 | | Release date: | 2022-12-14 | | Last modified: | 2023-06-28 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Designed switch from covalent to non-covalent inhibitors of carboxylesterase Notum activity.
Eur.J.Med.Chem., 251, 2023
|
|
8BSQ
 | | Notum Inhibitor ARUK3006561 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, Palmitoleoyl-protein carboxylesterase NOTUM, ... | | Authors: | Zhao, Y, Jones, E.Y, Fish, P. | | Deposit date: | 2022-11-26 | | Release date: | 2022-12-14 | | Last modified: | 2023-06-28 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Designed switch from covalent to non-covalent inhibitors of carboxylesterase Notum activity.
Eur.J.Med.Chem., 251, 2023
|
|
8BT2
 | | Notum Inhibitor ARUK3004876 | | Descriptor: | 1,2-ETHANEDIOL, 1-[5-chloranyl-4-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethanone, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Zhao, Y, Jones, E.Y, Fish, P. | | Deposit date: | 2022-11-27 | | Release date: | 2022-12-14 | | Last modified: | 2023-06-28 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Designed switch from covalent to non-covalent inhibitors of carboxylesterase Notum activity.
Eur.J.Med.Chem., 251, 2023
|
|
8BSP
 | | Notum Inhibitor ARUK3006560 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, Palmitoleoyl-protein carboxylesterase NOTUM, ... | | Authors: | Zhao, Y, Jones, E.Y, Fish, P. | | Deposit date: | 2022-11-26 | | Release date: | 2022-12-14 | | Last modified: | 2023-06-28 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Designed switch from covalent to non-covalent inhibitors of carboxylesterase Notum activity.
Eur.J.Med.Chem., 251, 2023
|
|
8BTA
 | | Notum Inhibitor ARUK3004308 | | Descriptor: | 1,2-ETHANEDIOL, 1-(4-chloranyl-2,3-dihydroindol-1-yl)ethanone, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Zhao, Y, Jones, E.Y, Fish, P. | | Deposit date: | 2022-11-28 | | Release date: | 2022-12-14 | | Last modified: | 2023-06-28 | | Method: | X-RAY DIFFRACTION (1.34 Å) | | Cite: | Designed switch from covalent to non-covalent inhibitors of carboxylesterase Notum activity.
Eur.J.Med.Chem., 251, 2023
|
|
8BT5
 | | Notum Inhibitor ARUK3004877 | | Descriptor: | 1,2-ETHANEDIOL, 1-(4-fluoranylspiro[2~{H}-indole-3,1'-cyclobutane]-1-yl)ethanone, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Zhao, Y, Jones, E.Y, Fish, P. | | Deposit date: | 2022-11-27 | | Release date: | 2022-12-14 | | Last modified: | 2023-06-28 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Designed switch from covalent to non-covalent inhibitors of carboxylesterase Notum activity.
Eur.J.Med.Chem., 251, 2023
|
|
8BTI
 | | Notum Inhibitor ARUK3004556 | | Descriptor: | 1,2-ETHANEDIOL, 1-(4-chloranylindol-1-yl)-2-methoxy-ethanone, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Zhao, Y, Jones, E.Y, Fish, P. | | Deposit date: | 2022-11-28 | | Release date: | 2022-12-14 | | Last modified: | 2023-06-28 | | Method: | X-RAY DIFFRACTION (1.31 Å) | | Cite: | Designed switch from covalent to non-covalent inhibitors of carboxylesterase Notum activity.
Eur.J.Med.Chem., 251, 2023
|
|
