7R59
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![BU of 7r59 by Molmil](/molmil-images/mine/7r59) | PARP2 catalytic domain in complex with OUL245 | Descriptor: | GLYCEROL, Poly [ADP-ribose] polymerase 2, [1,2,4]triazolo[3,4-b][1,3]benzothiazol-6-ol | Authors: | Galera-Prat, A, Maksimainen, M.M, Lehtio, L. | Deposit date: | 2022-02-10 | Release date: | 2023-01-25 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | [1,2,4]Triazolo[3,4- b ]benzothiazole Scaffold as Versatile Nicotinamide Mimic Allowing Nanomolar Inhibition of Different PARP Enzymes. J.Med.Chem., 66, 2023
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7AEO
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![BU of 7aeo by Molmil](/molmil-images/mine/7aeo) | Human ARTD2 in complex with DNA oligonucleotides | Descriptor: | DNA, Poly [ADP-ribose] polymerase 2, SULFATE ION | Authors: | Obaji, E, Maksimainen, M.M, Galera-Prat, A, Lehtio, L. | Deposit date: | 2020-09-17 | Release date: | 2021-05-19 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Activation of PARP2/ARTD2 by DNA damage induces conformational changes relieving enzyme autoinhibition. Nat Commun, 12, 2021
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7O6X
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![BU of 7o6x by Molmil](/molmil-images/mine/7o6x) | Tankyrase 2 in complex with an inhibitor (OM-153) | Descriptor: | N-[3-[5-(5-ethoxypyridin-2-yl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]quinoxaline-5-carboxamide, Poly [ADP-ribose] polymerase tankyrase-2, ZINC ION | Authors: | Sowa, S.T, Lehtio, L. | Deposit date: | 2021-04-12 | Release date: | 2022-01-12 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Development of a 1,2,4-Triazole-Based Lead Tankyrase Inhibitor: Part II. J.Med.Chem., 64, 2021
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6GJF
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![BU of 6gjf by Molmil](/molmil-images/mine/6gjf) | Ancestral endocellulase Cel5A | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, ENDOGLUCANASE, ... | Authors: | Gavira, J.A, Perez-Jimenez, R, Barruetabena-Garate, N. | Deposit date: | 2018-05-16 | Release date: | 2019-06-12 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Resurrection of efficient Precambrian endoglucanases for lignocellulosic biomass hydrolysis Commun Chem, 2019
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7Z1W
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![BU of 7z1w by Molmil](/molmil-images/mine/7z1w) | PARP15 catalytic domain in complex with OUL246 | Descriptor: | 6-chloranyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole, DIMETHYL SULFOXIDE, Protein mono-ADP-ribosyltransferase PARP15 | Authors: | Maksimainen, M.M, Lehtio, L. | Deposit date: | 2022-02-25 | Release date: | 2023-01-25 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | [1,2,4]Triazolo[3,4- b ]benzothiazole Scaffold as Versatile Nicotinamide Mimic Allowing Nanomolar Inhibition of Different PARP Enzymes. J.Med.Chem., 66, 2023
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7Z41
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![BU of 7z41 by Molmil](/molmil-images/mine/7z41) | PARP15 catalytic domain in complex with OUL209 | Descriptor: | 5,8-dimethoxy-[1,2,4]triazolo[3,4-b][1,3]benzothiazole, DIMETHYL SULFOXIDE, Protein mono-ADP-ribosyltransferase PARP15 | Authors: | Murthy, S, Maksimainen, M.M, Lehtio, L. | Deposit date: | 2022-03-03 | Release date: | 2023-01-25 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | [1,2,4]Triazolo[3,4- b ]benzothiazole Scaffold as Versatile Nicotinamide Mimic Allowing Nanomolar Inhibition of Different PARP Enzymes. J.Med.Chem., 66, 2023
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7Z1Y
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![BU of 7z1y by Molmil](/molmil-images/mine/7z1y) | PARP15 catalytic domain in complex with OUL245 | Descriptor: | DIMETHYL SULFOXIDE, Protein mono-ADP-ribosyltransferase PARP15, [1,2,4]triazolo[3,4-b][1,3]benzothiazol-6-ol | Authors: | Maksimainen, M.M, Lehtio, L. | Deposit date: | 2022-02-25 | Release date: | 2023-01-25 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | [1,2,4]Triazolo[3,4- b ]benzothiazole Scaffold as Versatile Nicotinamide Mimic Allowing Nanomolar Inhibition of Different PARP Enzymes. J.Med.Chem., 66, 2023
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7Z2Q
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![BU of 7z2q by Molmil](/molmil-images/mine/7z2q) | PARP15 catalytic domain in complex with OUL232 | Descriptor: | 5,8-dimethoxy-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-amine, DIMETHYL SULFOXIDE, Protein mono-ADP-ribosyltransferase PARP15 | Authors: | Maksimainen, M.M, Lehtio, L. | Deposit date: | 2022-02-28 | Release date: | 2023-01-25 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | [1,2,4]Triazolo[3,4- b ]benzothiazole Scaffold as Versatile Nicotinamide Mimic Allowing Nanomolar Inhibition of Different PARP Enzymes. J.Med.Chem., 66, 2023
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7Z2O
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![BU of 7z2o by Molmil](/molmil-images/mine/7z2o) | PARP15 catalytic domain in complex with OUL215 | Descriptor: | 8-methoxy-[1,2,4]triazolo[3,4-b][1,3]benzothiazole, DIMETHYL SULFOXIDE, Protein mono-ADP-ribosyltransferase PARP15 | Authors: | Maksimainen, M.M, Lehtio, L. | Deposit date: | 2022-02-28 | Release date: | 2023-01-25 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | [1,2,4]Triazolo[3,4- b ]benzothiazole Scaffold as Versatile Nicotinamide Mimic Allowing Nanomolar Inhibition of Different PARP Enzymes. J.Med.Chem., 66, 2023
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7Z1V
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![BU of 7z1v by Molmil](/molmil-images/mine/7z1v) | PARP15 catalytic domain in complex with OUL208 | Descriptor: | 6-methoxy-[1,2,4]triazolo[3,4-b][1,3]benzothiazole, DIMETHYL SULFOXIDE, Protein mono-ADP-ribosyltransferase PARP15 | Authors: | Maksimainen, M.M, Lehtio, L. | Deposit date: | 2022-02-25 | Release date: | 2023-01-25 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | [1,2,4]Triazolo[3,4- b ]benzothiazole Scaffold as Versatile Nicotinamide Mimic Allowing Nanomolar Inhibition of Different PARP Enzymes. J.Med.Chem., 66, 2023
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8TV6
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![BU of 8tv6 by Molmil](/molmil-images/mine/8tv6) | SARS-CoV-2 Mac1 in complex with MDOLL-0169 | Descriptor: | (1R,6R)-6-{[3-(methoxycarbonyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]carbamoyl}cyclohex-3-ene-1-carboxylic acid, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | Authors: | Wazir, S, Maksimainen, M, Lehtio, L. | Deposit date: | 2023-08-17 | Release date: | 2024-04-17 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.74 Å) | Cite: | Discovery of 2-Amide-3-methylester Thiophenes that Target SARS-CoV-2 Mac1 and Repress Coronavirus Replication, Validating Mac1 as an Antiviral Target. J.Med.Chem., 67, 2024
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8TV7
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![BU of 8tv7 by Molmil](/molmil-images/mine/8tv7) | SARS-CoV-2 Mac1 in complex with MDOLL-0229 | Descriptor: | (1R,2R)-2-{[3-(methoxycarbonyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl]carbamoyl}cyclohexane-1-carboxylic acid, GLYCEROL, Papain-like protease nsp3 | Authors: | Wazir, S, Maksimainen, M, Lehtio, L. | Deposit date: | 2023-08-17 | Release date: | 2024-04-24 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Discovery of 2-Amide-3-methylester Thiophenes that Target SARS-CoV-2 Mac1 and Repress Coronavirus Replication, Validating Mac1 as an Antiviral Target. J.Med.Chem., 67, 2024
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6TKS
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![BU of 6tks by Molmil](/molmil-images/mine/6tks) | Tankyrase 2 in complex with an inhibitor (OM-1720) | Descriptor: | Tankyrase-2, ZINC ION, ~{N}-[3-[5-(5-ethoxypyridin-2-yl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]-1,6-naphthyridine-2-carboxamide | Authors: | Sowa, S.T, Lehtio, L. | Deposit date: | 2019-11-28 | Release date: | 2020-07-08 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Preclinical Lead Optimization of a 1,2,4-Triazole Based Tankyrase Inhibitor. J.Med.Chem., 63, 2020
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6TG4
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![BU of 6tg4 by Molmil](/molmil-images/mine/6tg4) | Tankyrase 2 in complex with an inhibitor (OM-1700) | Descriptor: | N-[3-[5-(5-ethoxypyridin-2-yl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]pyridine-2-carboxamide, Tankyrase-2, ZINC ION | Authors: | Sowa, S.T, Lehtio, L. | Deposit date: | 2019-11-15 | Release date: | 2020-07-08 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.76 Å) | Cite: | Preclinical Lead Optimization of a 1,2,4-Triazole Based Tankyrase Inhibitor. J.Med.Chem., 63, 2020
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6TKP
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![BU of 6tkp by Molmil](/molmil-images/mine/6tkp) | Tankyrase 2 in complex with an inhibitor (OM-1900) | Descriptor: | Tankyrase-2, ZINC ION, ~{N}-[3-[4-(2-chlorophenyl)-5-(5-ethoxypyridin-2-yl)-1,2,4-triazol-3-yl]cyclobutyl]-1,5-naphthyridine-4-carboxamide | Authors: | Sowa, S.T, Lehtio, L. | Deposit date: | 2019-11-28 | Release date: | 2020-07-08 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Preclinical Lead Optimization of a 1,2,4-Triazole Based Tankyrase Inhibitor. J.Med.Chem., 63, 2020
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6TKN
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![BU of 6tkn by Molmil](/molmil-images/mine/6tkn) | Tankyrase 2 in complex with an inhibitor (OM-1000) | Descriptor: | Tankyrase-2, ZINC ION, ~{N}-[3-[4-(2-chlorophenyl)-5-pyrimidin-4-yl-1,2,4-triazol-3-yl]-1-bicyclo[1.1.1]pentanyl]pyridine-2-carboxamide | Authors: | Sowa, S.T, Lehtio, L. | Deposit date: | 2019-11-28 | Release date: | 2020-07-08 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Preclinical Lead Optimization of a 1,2,4-Triazole Based Tankyrase Inhibitor. J.Med.Chem., 63, 2020
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6TKR
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![BU of 6tkr by Molmil](/molmil-images/mine/6tkr) | Tankyrase 2 in complex with an inhibitor (OM-1704) | Descriptor: | Tankyrase-2, ZINC ION, ~{N}-[3-[5-(5-ethoxypyridin-2-yl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]-1,5-naphthyridine-2-carboxamide | Authors: | Sowa, S.T, Lehtio, L. | Deposit date: | 2019-11-28 | Release date: | 2020-07-08 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.75 Å) | Cite: | Preclinical Lead Optimization of a 1,2,4-Triazole Based Tankyrase Inhibitor. J.Med.Chem., 63, 2020
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6TKM
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![BU of 6tkm by Molmil](/molmil-images/mine/6tkm) | Tankyrase 2 in complex with an inhibitor (OM-1800) | Descriptor: | Tankyrase-2, ZINC ION, ~{N}-[3-[5-(5-ethoxypyridin-2-yl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]-1,5-naphthyridine-4-carboxamide | Authors: | Sowa, S.T, Lehtio, L. | Deposit date: | 2019-11-28 | Release date: | 2020-07-08 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Preclinical Lead Optimization of a 1,2,4-Triazole Based Tankyrase Inhibitor. J.Med.Chem., 63, 2020
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6RY4
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![BU of 6ry4 by Molmil](/molmil-images/mine/6ry4) | |
6TKQ
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![BU of 6tkq by Molmil](/molmil-images/mine/6tkq) | Tankyrase 2 in complex with an inhibitor (OM-2700) | Descriptor: | Tankyrase-2, ZINC ION, ~{N}-[3-[5-(5-ethoxypyridin-2-yl)-4-phenyl-1,2,4-triazol-3-yl]cyclobutyl]-1,5-naphthyridine-4-carboxamide | Authors: | Sowa, S.T, Lehtio, L. | Deposit date: | 2019-11-28 | Release date: | 2020-07-08 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Preclinical Lead Optimization of a 1,2,4-Triazole Based Tankyrase Inhibitor. J.Med.Chem., 63, 2020
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7OTH
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![BU of 7oth by Molmil](/molmil-images/mine/7oth) | PARP15 catalytic domain in complex with OUL219 | Descriptor: | 8-propan-2-yloxy-4~{H}-thieno[2,3-c]isoquinolin-5-one, DIMETHYL SULFOXIDE, Protein mono-ADP-ribosyltransferase PARP15 | Authors: | Maksimainen, M.M, Lehtio, L. | Deposit date: | 2021-06-10 | Release date: | 2021-12-08 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Analogs of TIQ-A as inhibitors of human mono-ADP-ribosylating PARPs. Bioorg.Med.Chem., 52, 2021
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7OM1
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![BU of 7om1 by Molmil](/molmil-images/mine/7om1) | Tankyrase 2 in complex with an inhibitor (OUL220) | Descriptor: | 8-methoxy-4~{H}-thieno[2,3-c]isoquinolin-5-one, GLYCEROL, Poly [ADP-ribose] polymerase tankyrase-2, ... | Authors: | Sowa, S.T, Lehtio, L. | Deposit date: | 2021-05-21 | Release date: | 2021-12-08 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Analogs of TIQ-A as inhibitors of human mono-ADP-ribosylating PARPs. Bioorg.Med.Chem., 52, 2021
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7OLJ
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![BU of 7olj by Molmil](/molmil-images/mine/7olj) | Tankyrase 2 in complex with an inhibitor (OUL219) | Descriptor: | 8-propan-2-yloxy-4~{H}-thieno[2,3-c]isoquinolin-5-one, GLYCEROL, Poly [ADP-ribose] polymerase tankyrase-2, ... | Authors: | Sowa, S.T, Lehtio, L. | Deposit date: | 2021-05-20 | Release date: | 2021-12-08 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Analogs of TIQ-A as inhibitors of human mono-ADP-ribosylating PARPs. Bioorg.Med.Chem., 52, 2021
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7OMC
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![BU of 7omc by Molmil](/molmil-images/mine/7omc) | Tankyrase 2 in complex with an inhibitor (OUL228) | Descriptor: | 8-propan-2-yloxy-4~{H}-thieno[2,3-c]isoquinolin-5-one, GLYCEROL, Poly [ADP-ribose] polymerase tankyrase-2, ... | Authors: | Sowa, S.T, Lehtio, L. | Deposit date: | 2021-05-21 | Release date: | 2021-12-08 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Analogs of TIQ-A as inhibitors of human mono-ADP-ribosylating PARPs. Bioorg.Med.Chem., 52, 2021
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7OSP
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![BU of 7osp by Molmil](/molmil-images/mine/7osp) | PARP15 catalytic domain in complex with OUL113 | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 4-[(3-bromophenyl)methoxy]benzamide, DIMETHYL SULFOXIDE, ... | Authors: | Maksimainen, M.M, Lehtio, L. | Deposit date: | 2021-06-09 | Release date: | 2021-12-08 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.44 Å) | Cite: | Analogs of TIQ-A as inhibitors of human mono-ADP-ribosylating PARPs. Bioorg.Med.Chem., 52, 2021
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