2VNT
| UROKINASE-TYPE PLASMINOGEN ACTIVATOR INHIBITOR COMPLEX WITH A 1-(7- SULPHOAMIDOISOQUINOLINYL)GUANIDINE | Descriptor: | 1-({4-CHLORO-1-[(DIAMINOMETHYLIDENE)AMINO]ISOQUINOLIN-7-YL}SULFONYL)-D-PROLINE, SULFATE ION, UROKINASE-TYPE PLASMINOGEN ACTIVATOR | Authors: | 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. | Deposit date: | 2008-02-07 | Release date: | 2008-02-19 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Selective Urokinase-Type Plasminogen Activator (Upa) Inhibitors 4. 1-(7-Sulphonamidoisoquinolinyl) Guanidines J.Med.Chem., 50, 2007
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4HBW
| Crystal Structure of the first bromodomain of human BRD4 in complex with a quinazoline ligand | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, N-ethyl-3-methyl-2-oxo-1,2,3,4-tetrahydroquinazoline-6-sulfonamide, ... | Authors: | 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) | Deposit date: | 2012-09-28 | Release date: | 2012-10-31 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.69 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
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4HBY
| Crystal Structure of the first bromodomain of human BRD4 in complex with a quinazolin ligand | Descriptor: | 1,2-ETHANEDIOL, 3-methyl-2-oxo-N-phenyl-1,2,3,4-tetrahydroquinazoline-6-sulfonamide, Bromodomain-containing protein 4 | Authors: | 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) | Deposit date: | 2012-09-28 | Release date: | 2012-10-31 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.59 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
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4HBX
| Crystal Structure of the first bromodomain of human BRD4 in complex with a quinazolin ligand | Descriptor: | 3-methyl-6-(pyrrolidin-1-ylsulfonyl)-3,4-dihydroquinazolin-2(1H)-one, Bromodomain-containing protein 4 | Authors: | 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) | Deposit date: | 2012-09-28 | Release date: | 2012-10-31 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.62 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
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4HBV
| Crystal Structure of the first bromodomain of human BRD4 in complex with a quinazolin ligand | Descriptor: | 1,2-ETHANEDIOL, 6-bromo-3-methyl-3,4-dihydroquinazolin-2(1H)-one, Bromodomain-containing protein 4 | Authors: | 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) | Deposit date: | 2012-09-28 | Release date: | 2012-10-31 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.63 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
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5JUW
| complex of Dot1l with SS148 | Descriptor: | (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, ... | Authors: | 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) | Deposit date: | 2016-05-10 | Release date: | 2016-06-22 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.28 Å) | Cite: | Complex of Dot1l with SS148 To Be Published
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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
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6ZVL
| ARUK3000263 complex with Notum | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 5-[4-chloranyl-3-(trifluoromethyl)phenyl]-3~{H}-1,3,4-oxadiazol-2-one, ... | Authors: | Zhao, Y, Ruza, R. | Deposit date: | 2020-07-24 | Release date: | 2020-11-11 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | 5-Phenyl-1,3,4-oxadiazol-2(3 H )-ones Are Potent Inhibitors of Notum Carboxylesterase Activity Identified by the Optimization of a Crystallographic Fragment Screening Hit. J.Med.Chem., 63, 2020
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6ZUV
| Notum fragment 286 | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, Palmitoleoyl-protein carboxylesterase NOTUM, ... | Authors: | Zhao, Y, Jones, E.Y. | Deposit date: | 2020-07-23 | Release date: | 2020-11-11 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.54 Å) | Cite: | 5-Phenyl-1,3,4-oxadiazol-2(3 H )-ones Are Potent Inhibitors of Notum Carboxylesterase Activity Identified by the Optimization of a Crystallographic Fragment Screening Hit. J.Med.Chem., 63, 2020
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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