7LMI
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![BU of 7lmi by Molmil](/molmil-images/mine/7lmi) | SARS-CoV-1 3CLPro in complex with N-(4-(1H-pyrazol-4-yl)phenyl)-2-(1H-benzo[d][1,2,3]triazol-1-yl)-N-(thiophen-3-ylmethyl)acetamide | Descriptor: | 2-(benzotriazol-1-yl)-~{N}-[4-(1~{H}-pyrazol-4-yl)phenyl]-~{N}-(thiophen-3-ylmethyl)ethanamide, 3C-like proteinase, GLYCEROL | Authors: | Arya, T, Goins, C.M, Macdonald, J.D, Stauffer, S.R. | Deposit date: | 2021-02-05 | Release date: | 2021-08-11 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.707 Å) | Cite: | Structure-Based Optimization of ML300-Derived, Noncovalent Inhibitors Targeting the Severe Acute Respiratory Syndrome Coronavirus 3CL Protease (SARS-CoV-2 3CL pro ). J.Med.Chem., 65, 2022
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7LMD
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![BU of 7lmd by Molmil](/molmil-images/mine/7lmd) | SARS-CoV-2 3CLPro in complex with 2-(benzotriazol-1-yl)-N-[4-(1H-pyrazol-4-yl)phenyl]-N-(3-thienylmethyl)acetamide | Descriptor: | 2-(benzotriazol-1-yl)-~{N}-[4-(1~{H}-pyrazol-4-yl)phenyl]-~{N}-(thiophen-3-ylmethyl)ethanamide, 3C-like proteinase | Authors: | Goins, C.M, Arya, T, Macdonald, J.D, Stauffer, S.R. | Deposit date: | 2021-02-05 | Release date: | 2021-08-11 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | Structure-Based Optimization of ML300-Derived, Noncovalent Inhibitors Targeting the Severe Acute Respiratory Syndrome Coronavirus 3CL Protease (SARS-CoV-2 3CL pro ). J.Med.Chem., 65, 2022
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7LME
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![BU of 7lme by Molmil](/molmil-images/mine/7lme) | SARS-CoV-2 3CLPro in complex with N-[4-[[2-(benzotriazol-1-yl)acetyl]-(3-thienylmethyl)amino]phenyl]cyclopropanecarboxamide | Descriptor: | 3C-like proteinase, ~{N}-[4-[2-(benzotriazol-1-yl)ethanoyl-(thiophen-3-ylmethyl)amino]phenyl]cyclopropanecarboxamide | Authors: | Goins, C.M, Arya, T, Macdonald, J.D, Stauffer, S.R. | Deposit date: | 2021-02-05 | Release date: | 2021-08-11 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structure-Based Optimization of ML300-Derived, Noncovalent Inhibitors Targeting the Severe Acute Respiratory Syndrome Coronavirus 3CL Protease (SARS-CoV-2 3CL pro ). J.Med.Chem., 65, 2022
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7LMH
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![BU of 7lmh by Molmil](/molmil-images/mine/7lmh) | SARS-CoV-1 3CLPro in complex with 2-(1H-benzo[d][1,2,3]triazol-1-yl)-N-(4-(pyridin-3-yl)phenyl)-N-(thiophen-3-ylmethyl)acetamide | Descriptor: | 2-(benzotriazol-1-yl)-~{N}-(4-pyridin-3-ylphenyl)-~{N}-(thiophen-3-ylmethyl)ethanamide, 3C-like proteinase, GLYCEROL | Authors: | Arya, T, Goins, C.M, Macdonald, J.D, Stauffer, S.R. | Deposit date: | 2021-02-05 | Release date: | 2021-08-11 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Structure-Based Optimization of ML300-Derived, Noncovalent Inhibitors Targeting the Severe Acute Respiratory Syndrome Coronavirus 3CL Protease (SARS-CoV-2 3CL pro ). J.Med.Chem., 65, 2022
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7LMJ
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![BU of 7lmj by Molmil](/molmil-images/mine/7lmj) | SARS-CoV-1 3CLPro in complex with 2-(1H-benzo[d][1,2,3]triazol-1-yl)-N-(3-chlorobenzyl)-N-(4-(2-oxo-1,2-dihydropyridin-3-yl)phenyl)acetamide | Descriptor: | 2-(benzotriazol-1-yl)-~{N}-[(3-chlorophenyl)methyl]-~{N}-[4-(2-oxidanylidene-1~{H}-pyridin-3-yl)phenyl]ethanamide, 3C-like proteinase, DI(HYDROXYETHYL)ETHER, ... | Authors: | Arya, T, Goins, C.M, Macdonald, J.D, Stauffer, S.R. | Deposit date: | 2021-02-05 | Release date: | 2021-08-11 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.686 Å) | Cite: | Structure-Based Optimization of ML300-Derived, Noncovalent Inhibitors Targeting the Severe Acute Respiratory Syndrome Coronavirus 3CL Protease (SARS-CoV-2 3CL pro ). J.Med.Chem., 65, 2022
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7LMF
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![BU of 7lmf by Molmil](/molmil-images/mine/7lmf) | SARS-CoV-2 3CLPro in complex with 2-(benzotriazol-1-yl)-N-[4-(1H-imidazol-4-yl)phenyl]-N-(3-thienylmethyl)acetamide | Descriptor: | 2-(benzotriazol-1-yl)-~{N}-[4-(1~{H}-imidazol-4-yl)phenyl]-~{N}-(thiophen-3-ylmethyl)ethanamide, 3C-like proteinase | Authors: | Goins, C.M, Arya, T, Macdonald, J.D, Stauffer, S.R. | Deposit date: | 2021-02-05 | Release date: | 2021-08-11 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structure-Based Optimization of ML300-Derived, Noncovalent Inhibitors Targeting the Severe Acute Respiratory Syndrome Coronavirus 3CL Protease (SARS-CoV-2 3CL pro ). J.Med.Chem., 65, 2022
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7LMG
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![BU of 7lmg by Molmil](/molmil-images/mine/7lmg) | SARS-CoV-1 3CLPro in complex with N-(4-(1H-imidazol-4-yl)phenyl)-2-(1H-benzo[d][1,2,3]triazol-1-yl)-N-(thiophen-3-ylmethyl)acetamide | Descriptor: | 2-(benzotriazol-1-yl)-~{N}-[4-(1~{H}-imidazol-4-yl)phenyl]-~{N}-(thiophen-3-ylmethyl)ethanamide, 3C-like proteinase, DI(HYDROXYETHYL)ETHER, ... | Authors: | Arya, T, Goins, C.M, Macdonald, J.D, Stauffer, S.R. | Deposit date: | 2021-02-05 | Release date: | 2021-08-11 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Structure-Based Optimization of ML300-Derived, Noncovalent Inhibitors Targeting the Severe Acute Respiratory Syndrome Coronavirus 3CL Protease (SARS-CoV-2 3CL pro ). J.Med.Chem., 65, 2022
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8SF8
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![BU of 8sf8 by Molmil](/molmil-images/mine/8sf8) | Structure of bovine PKA bound to (R)-N-(4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl)-2-amino-4-methylpentanamide | Descriptor: | N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]-D-leucinamide, cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha | Authors: | Coker, J.A, Arya, T, Goins, C.M, Maw, J.J, Macdonald, J.D, Stauffer, S.R. | Deposit date: | 2023-04-10 | Release date: | 2024-02-21 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Discovery and Characterization of Selective, First-in-Class Inhibitors of Citron Kinase. J.Med.Chem., 67, 2024
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6U80
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![BU of 6u80 by Molmil](/molmil-images/mine/6u80) | |
6U5Y
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![BU of 6u5y by Molmil](/molmil-images/mine/6u5y) | |
6U5M
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![BU of 6u5m by Molmil](/molmil-images/mine/6u5m) | |
6U8B
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![BU of 6u8b by Molmil](/molmil-images/mine/6u8b) | |
6U6W
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![BU of 6u6w by Molmil](/molmil-images/mine/6u6w) | |
6U8L
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![BU of 6u8l by Molmil](/molmil-images/mine/6u8l) | |
6U8O
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![BU of 6u8o by Molmil](/molmil-images/mine/6u8o) | |
6D9X
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![BU of 6d9x by Molmil](/molmil-images/mine/6d9x) | Discovery of Potent 2-Aryl-6,7-Dihydro-5HPyrrolo[ 1,2-a]imidazoles as WDR5 WIN-site Inhibitors Using Fragment-Based Methods and Structure-Based Design | Descriptor: | 2-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole, SODIUM ION, WD repeat-containing protein 5 | Authors: | Phan, J, Fesik, S.W. | Deposit date: | 2018-04-30 | Release date: | 2018-09-05 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.83 Å) | Cite: | Discovery of Potent 2-Aryl-6,7-dihydro-5 H-pyrrolo[1,2- a]imidazoles as WDR5-WIN-Site Inhibitors Using Fragment-Based Methods and Structure-Based Design. J. Med. Chem., 61, 2018
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6DAI
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![BU of 6dai by Molmil](/molmil-images/mine/6dai) | Discovery of Potent 2-Aryl-6,7-Dihydro-5HPyrrolo[ 1,2-a]imidazoles as WDR5 WIN-site Inhibitors Using Fragment-Based Methods and Structure-Based Design | Descriptor: | 6-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-1-methylindoline, DIMETHYL SULFOXIDE, WD repeat-containing protein 5 | Authors: | Phan, J, Fesik, S.W. | Deposit date: | 2018-05-01 | Release date: | 2018-09-05 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.63 Å) | Cite: | Discovery of Potent 2-Aryl-6,7-dihydro-5 H-pyrrolo[1,2- a]imidazoles as WDR5-WIN-Site Inhibitors Using Fragment-Based Methods and Structure-Based Design. J. Med. Chem., 61, 2018
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6DAR
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![BU of 6dar by Molmil](/molmil-images/mine/6dar) | Discovery of Potent 2-Aryl-6,7-Dihydro-5HPyrrolo[ 1,2-a]imidazoles as WDR5 WIN-site Inhibitors Using Fragment-Based Methods and Structure-Based Design | Descriptor: | DIMETHYL SULFOXIDE, N-(cyclopropylmethyl)-N-{[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]methyl}-3-methoxybenzamide, SULFATE ION, ... | Authors: | Phan, J, Fesik, S.W. | Deposit date: | 2018-05-01 | Release date: | 2018-09-05 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.88 Å) | Cite: | Discovery of Potent 2-Aryl-6,7-dihydro-5 H-pyrrolo[1,2- a]imidazoles as WDR5-WIN-Site Inhibitors Using Fragment-Based Methods and Structure-Based Design. J. Med. Chem., 61, 2018
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6DAS
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![BU of 6das by Molmil](/molmil-images/mine/6das) | Discovery of Potent 2-Aryl-6,7-Dihydro-5HPyrrolo[ 1,2-a]imidazoles as WDR5 WIN-site Inhibitors Using Fragment-Based Methods and Structure-Based Design | Descriptor: | N-[(1R)-6-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-2,3-dihydro-1H-inden-1-yl]-3-methoxy-4-methylbenzamide, WD repeat-containing protein 5 | Authors: | Phan, J, Fesik, S.W. | Deposit date: | 2018-05-01 | Release date: | 2018-07-18 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Discovery of Potent 2-Aryl-6,7-dihydro-5 H-pyrrolo[1,2- a]imidazoles as WDR5-WIN-Site Inhibitors Using Fragment-Based Methods and Structure-Based Design. J. Med. Chem., 61, 2018
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6DAK
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![BU of 6dak by Molmil](/molmil-images/mine/6dak) | Discovery of Potent 2-Aryl-6,7-Dihydro-5HPyrrolo[ 1,2-a]imidazoles as WDR5 WIN-site Inhibitors Using Fragment-Based Methods and Structure-Based Design | Descriptor: | DIMETHYL SULFOXIDE, N-{[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]methyl}benzamide, WD repeat-containing protein 5 | Authors: | Phan, J, Fesik, S.W. | Deposit date: | 2018-05-01 | Release date: | 2018-09-05 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Discovery of Potent 2-Aryl-6,7-dihydro-5 H-pyrrolo[1,2- a]imidazoles as WDR5-WIN-Site Inhibitors Using Fragment-Based Methods and Structure-Based Design. J. Med. Chem., 61, 2018
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6DY7
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![BU of 6dy7 by Molmil](/molmil-images/mine/6dy7) | WDR5 in complex with a WIN site inhibitor | Descriptor: | DIMETHYL SULFOXIDE, N-[3-(2,4-dichlorophenoxy)propyl]-1H-imidazol-2-amine, SULFATE ION, ... | Authors: | Phan, J, Wang, F, Fesik, S.W. | Deposit date: | 2018-07-01 | Release date: | 2019-03-13 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Displacement of WDR5 from Chromatin by a WIN Site Inhibitor with Picomolar Affinity. Cell Rep, 26, 2019
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6E1Y
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6DYA
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![BU of 6dya by Molmil](/molmil-images/mine/6dya) | WDR5 in complex with a WIN site inhibitor | Descriptor: | DIMETHYL SULFOXIDE, N-[(3,5-dichlorophenyl)methyl]-3-[(1H-imidazol-1-yl)methyl]benzamide, SULFATE ION, ... | Authors: | Phan, J, Wang, F, Fesik, S.W. | Deposit date: | 2018-07-01 | Release date: | 2019-03-13 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.56 Å) | Cite: | Displacement of WDR5 from Chromatin by a WIN Site Inhibitor with Picomolar Affinity. Cell Rep, 26, 2019
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6E1Z
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![BU of 6e1z by Molmil](/molmil-images/mine/6e1z) | |
6E23
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![BU of 6e23 by Molmil](/molmil-images/mine/6e23) | |