4M7X
| Staphylococcus aureus Type II pantothenate kinase in complex with a pantothenate analog | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, N-heptyl-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide, ... | Authors: | Mottaghi, K, Hong, B, Tempel, W, Park, H. | Deposit date: | 2013-08-12 | Release date: | 2014-09-03 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.42 Å) | Cite: | Discovery of Potent Pantothenamide Inhibitors of Staphylococcus aureus Pantothenate Kinase through a Minimal SAR Study: Inhibition Is Due to Trapping of the Product. ACS Infect Dis, 2, 2016
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7Q6U
| Crystal structure of the bromodomain of ATAD2 with phenol HTS hit (cpd 6) | Descriptor: | (1R,9S)-13-(3,5-dimethoxy-4-oxidanyl-phenyl)carbonyl-11,13-diazatricyclo[7.3.1.0^{2,7}]trideca-2,4,6-trien-10-one, ATPase family AAA domain-containing protein 2, SULFATE ION | Authors: | Patel, S.J, Winter-Holt, J.J. | Deposit date: | 2021-11-09 | Release date: | 2022-01-19 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Discovery of a Potent and Selective ATAD2 Bromodomain Inhibitor with Antiproliferative Activity in Breast Cancer Models. J.Med.Chem., 65, 2022
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7Q6T
| Crystal structure of the bromodomain of ATAD2 with AZ13824374 | Descriptor: | (1R,9S,12R)-13-[[8-[[1-(2-fluoranyl-2-methyl-propyl)piperidin-4-yl]amino]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]carbonyl]-12-propan-2-yl-11,13-diazatricyclo[7.3.1.0^{2,7}]trideca-2,4,6-trien-10-one, ATPase family AAA domain-containing protein 2, SULFATE ION | Authors: | Patel, S.J, Winter-Holt, J.J. | Deposit date: | 2021-11-09 | Release date: | 2022-01-19 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Discovery of a Potent and Selective ATAD2 Bromodomain Inhibitor with Antiproliferative Activity in Breast Cancer Models. J.Med.Chem., 65, 2022
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7Q6W
| Crystal structure of the bromodomain of ATAD2 with triazolopyridazine (cpd 22) | Descriptor: | (1R,9S)-13-[[3-methyl-8-[(1-methylpiperidin-4-yl)amino]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]carbonyl]-11,13-diazatricyclo[7.3.1.0^{2,7}]trideca-2,4,6-trien-10-one, ATPase family AAA domain-containing protein 2, SULFATE ION | Authors: | Patel, S.J, Winter-Holt, J.J. | Deposit date: | 2021-11-09 | Release date: | 2022-01-19 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | Discovery of a Potent and Selective ATAD2 Bromodomain Inhibitor with Antiproliferative Activity in Breast Cancer Models. J.Med.Chem., 65, 2022
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7Q6V
| Crystal structure of the bromodomain of ATAD2 with triazolopyridine (cpd 14) | Descriptor: | (1R,9S)-13-[(8-azanyl-3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)carbonyl]-11,13-diazatricyclo[7.3.1.0^{2,7}]trideca-2,4,6-trien-10-one, ATPase family AAA domain-containing protein 2, SULFATE ION | Authors: | Patel, S.J, Winter-Holt, J.J. | Deposit date: | 2021-11-09 | Release date: | 2022-01-19 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | Discovery of a Potent and Selective ATAD2 Bromodomain Inhibitor with Antiproliferative Activity in Breast Cancer Models. J.Med.Chem., 65, 2022
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9FQI
| E3 ligase Cbl-b in complex with a lactam scaffold inhibitor (compound 7) | Descriptor: | 8-[3-[(4~{R})-4-methyl-2-oxidanylidene-piperidin-4-yl]phenyl]-3-[[(3~{S})-3-methylpiperidin-1-yl]methyl]-5-(trifluoromethyl)-1$l^{4},7,8-triazabicyclo[4.3.0]nona-1(6),2,4-trien-9-one, E3 ubiquitin-protein ligase CBL-B, SODIUM ION, ... | Authors: | Schimpl, M. | Deposit date: | 2024-06-17 | Release date: | 2024-07-31 | Last modified: | 2024-09-04 | Method: | X-RAY DIFFRACTION (1.954 Å) | Cite: | Accelerated Discovery of Carbamate Cbl-b Inhibitors Using Generative AI Models and Structure-Based Drug Design. J.Med.Chem., 67, 2024
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9FQJ
| E3 ligase Cbl-b in complex with a carbamate scaffold inhibitor (compound 12) | Descriptor: | 2-cyclopropyl-6-methyl-~{N}-[3-[(6~{S})-6-methyl-2-oxidanylidene-1,3-oxazinan-6-yl]phenyl]pyrimidine-4-carboxamide, E3 ubiquitin-protein ligase CBL-B, SODIUM ION, ... | Authors: | Schimpl, M. | Deposit date: | 2024-06-17 | Release date: | 2024-07-31 | Last modified: | 2024-09-04 | Method: | X-RAY DIFFRACTION (1.563 Å) | Cite: | Accelerated Discovery of Carbamate Cbl-b Inhibitors Using Generative AI Models and Structure-Based Drug Design. J.Med.Chem., 67, 2024
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9FQH
| E3 ligase Cbl-b in complex with a triazolone core inhibitor (compound 1) | Descriptor: | 8-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-[[(3~{S})-3-methylpiperidin-1-yl]methyl]-5-(trifluoromethyl)-1$l^{4},7,8-triazabicyclo[4.3.0]nona-1(6),2,4-trien-9-one, E3 ubiquitin-protein ligase CBL-B, SODIUM ION, ... | Authors: | Schimpl, M. | Deposit date: | 2024-06-17 | Release date: | 2024-07-31 | Last modified: | 2024-09-04 | Method: | X-RAY DIFFRACTION (1.786 Å) | Cite: | Accelerated Discovery of Carbamate Cbl-b Inhibitors Using Generative AI Models and Structure-Based Drug Design. J.Med.Chem., 67, 2024
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5A2S
| Potent, selective and CNS-penetrant tetrasubstituted cyclopropane class IIa histone deacetylase (HDAC) inhibitors | Descriptor: | (1S,2S,3S)-1-fluoranyl-2-[4-(5-fluoranylpyrimidin-2-yl)phenyl]-N-oxidanyl-3-phenyl-cyclopropane-1-carboxamide, HISTONE DEACETYLASE 4, SODIUM ION, ... | Authors: | Luckhurst, C.A, Breccia, P, Stott, A.J, Aziz, O, Birch, H, Burli, R.W, Hughes, S, Jarvis, R.E, Lamers, M, Leonard, P, Matthews, K.L, McAllister, G, Pollack, S, Saville-Stones, E, Wishart, G, Yates, D, Dominguez, C. | Deposit date: | 2015-05-22 | Release date: | 2016-02-10 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Potent, Selective, and Cns-Penetrant Tetrasubstituted Cyclopropane Class Iia Histone Deacetylase (Hdac) Inhibitors. Acs Med.Chem.Lett., 7, 2016
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2YIY
| Crystal structure of compound 8 bound to TAK1-TAB | Descriptor: | (1E)-1-[5-TERT-BUTYL-2-(3-FLUOROPHENYL)-1H-PYRAZOL-3-YLIDENE]-3-(4-PYRIDIN-3-YLOXYPHENYL)UREA, MITOGEN-ACTIVATED PROTEIN KINASE KINASE KINASE 7, TGF-BETA-ACTIVATED KINASE 1 AND MAP3K7-BINDING PROTEIN 1 | Authors: | Brown, D.G, Phillips, C. | Deposit date: | 2011-05-17 | Release date: | 2012-05-23 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.49 Å) | Cite: | The Discovery and Synthesis of Selective Dfg-Out Tak-1 Inhibitors To be Published
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6RN7
| DPP1 in complex with inhibitor | Descriptor: | (2~{S})-~{N}-[(2~{S})-1-azanyl-3-[4-(4-cyanophenyl)phenyl]propan-2-yl]pyrrolidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Kack, H. | Deposit date: | 2019-05-08 | Release date: | 2019-08-28 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.66 Å) | Cite: | DPP1 Inhibitors: Exploring the Role of Water in the S2 Pocket of DPP1 with Substituted Pyrrolidines. Acs Med.Chem.Lett., 10, 2019
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6RN6
| DPP1 in complex with inhibitor | Descriptor: | (2~{S},4~{R})-~{N}-[(2~{S})-1-azanyl-3-(4-phenylphenyl)propan-2-yl]-4-oxidanyl-pyrrolidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, ... | Authors: | Kack, H. | Deposit date: | 2019-05-08 | Release date: | 2019-08-28 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | DPP1 Inhibitors: Exploring the Role of Water in the S2 Pocket of DPP1 with Substituted Pyrrolidines. Acs Med.Chem.Lett., 10, 2019
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6RN9
| DPP1 in complex with inhibitor | Descriptor: | (2~{S},4~{S})-~{N}-[(2~{S})-1-azanyl-3-[4-(4-cyanophenyl)phenyl]propan-2-yl]-4-oxidanyl-pyrrolidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Kack, H. | Deposit date: | 2019-05-08 | Release date: | 2019-08-28 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | DPP1 Inhibitors: Exploring the Role of Water in the S2 Pocket of DPP1 with Substituted Pyrrolidines. Acs Med.Chem.Lett., 10, 2019
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6RNI
| DPP1 in complex with inhibitor | Descriptor: | (2~{S},4~{S})-~{N}-[(2~{S})-1-azanyl-3-[4-(4-cyanophenyl)phenyl]propan-2-yl]-4-methylsulfanyl-pyrrolidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Kack, H. | Deposit date: | 2019-05-08 | Release date: | 2019-08-28 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.54 Å) | Cite: | DPP1 Inhibitors: Exploring the Role of Water in the S2 Pocket of DPP1 with Substituted Pyrrolidines. Acs Med.Chem.Lett., 10, 2019
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6RNE
| DPP1 in complex with inhibitor | Descriptor: | (2~{S},4~{S})-~{N}-[(2~{S})-1-azanyl-3-[4-(4-cyanophenyl)phenyl]propan-2-yl]-4-fluoranyl-pyrrolidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Kack, H. | Deposit date: | 2019-05-08 | Release date: | 2019-08-28 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | DPP1 Inhibitors: Exploring the Role of Water in the S2 Pocket of DPP1 with Substituted Pyrrolidines. Acs Med.Chem.Lett., 10, 2019
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8QTK
| Crystal structure of CBL-b in complex with an allosteric inhibitor (compound 31) | Descriptor: | 3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-1-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]-5-(trifluoromethyl)pyridin-2-one, E3 ubiquitin-protein ligase CBL-B, SODIUM ION, ... | Authors: | Schimpl, M. | Deposit date: | 2023-10-12 | Release date: | 2024-01-24 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.873 Å) | Cite: | Discovery, Optimization, and Biological Evaluation of Arylpyridones as Cbl-b Inhibitors. J.Med.Chem., 67, 2024
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8QTG
| Crystal structure of CBL-b in complex with an allosteric inhibitor (compound 9) | Descriptor: | 3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-5-(trifluoromethyl)-1~{H}-pyridin-2-one, E3 ubiquitin-protein ligase CBL-B, SODIUM ION, ... | Authors: | Schimpl, M. | Deposit date: | 2023-10-12 | Release date: | 2024-01-10 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.419 Å) | Cite: | Discovery, Optimization, and Biological Evaluation of Arylpyridones as Cbl-b Inhibitors. J.Med.Chem., 67, 2024
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8QTH
| Crystal structure of CBL-b in complex with an allosteric inhibitor (compound 8) | Descriptor: | 1-methyl-5-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-(trifluoromethyl)-7H-pyrrolo[2,3-b]pyridin-6-one, E3 ubiquitin-protein ligase CBL-B, SODIUM ION, ... | Authors: | Schimpl, M. | Deposit date: | 2023-10-12 | Release date: | 2024-01-10 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.198 Å) | Cite: | Discovery, Optimization, and Biological Evaluation of Arylpyridones as Cbl-b Inhibitors. J.Med.Chem., 67, 2024
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8QTJ
| Crystal structure of Cbl-b in complex with an allosteric inhibitor (compound 30) | Descriptor: | 3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-1-[(1~{R})-1-(1-methylpyrazol-4-yl)ethyl]-5-(trifluoromethyl)pyridin-2-one, E3 ubiquitin-protein ligase CBL-B, SODIUM ION, ... | Authors: | Schimpl, M. | Deposit date: | 2023-10-12 | Release date: | 2024-01-10 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.523 Å) | Cite: | Discovery, Optimization, and Biological Evaluation of Arylpyridones as Cbl-b Inhibitors. J.Med.Chem., 67, 2024
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7QVL
| OESTROGEN RECEPTOR LIGAND BINDING DOMAIN IN COMPLEX WITH COMPOUND 38 | Descriptor: | (2~{R})-3-[(1~{R},3~{R})-1-[5-fluoranyl-2-[2-(3-fluoranylpropylamino)ethoxy]-3-methyl-pyridin-4-yl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methyl-propanoic acid, Estrogen receptor | Authors: | Breed, J. | Deposit date: | 2022-01-21 | Release date: | 2023-02-01 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Discovery of a Potent and Orally Bioavailable Zwitterionic Series of Selective Estrogen Receptor Degrader-Antagonists. J.Med.Chem., 66, 2023
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7QVJ
| ESTROGEN RECEPTOR ALPHA IN COMPLEX WITH COMPOUND 29 | Descriptor: | 2,2-bis(fluoranyl)-3-[(1~{R},3~{R})-1-[6-fluoranyl-3-[2-(3-fluoranylpropylamino)ethoxy]-2-methyl-phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol, Estrogen receptor | Authors: | Breed, J. | Deposit date: | 2022-01-21 | Release date: | 2023-02-01 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.68 Å) | Cite: | Discovery of a Potent and Orally Bioavailable Zwitterionic Series of Selective Estrogen Receptor Degrader-Antagonists. J.Med.Chem., 66, 2023
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