7OF9
 
 | | Keap1 kelch domain bound to a small molecule fragment | | Descriptor: | DIMETHYL SULFOXIDE, Kelch-like ECH-associated protein 1, [(4S)-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl]methanamine | | Authors: | Narayanan, D, Bach, A, Gajhede, M. | | Deposit date: | 2021-05-04 | | Release date: | 2022-11-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Development of Noncovalent Small-Molecule Keap1-Nrf2 Inhibitors by Fragment-Based Drug Discovery.
J.Med.Chem., 65, 2022
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7OFD
 | | Keap1 kelch domain bound to a small molecule fragment | | Descriptor: | 6-fluoranyl-2-methyl-quinolin-4-ol, DIMETHYL SULFOXIDE, Kelch-like ECH-associated protein 1, ... | | Authors: | Narayanan, D, Bach, A, Gajhede, M. | | Deposit date: | 2021-05-04 | | Release date: | 2022-11-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Development of Noncovalent Small-Molecule Keap1-Nrf2 Inhibitors by Fragment-Based Drug Discovery.
J.Med.Chem., 65, 2022
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7OFA
 | | Keap1 kelch domain bound to a small molecule fragment | | Descriptor: | 2,6-bis(chloranyl)-5-fluoranyl-pyridine-3-carboxylic acid, DIMETHYL SULFOXIDE, Kelch-like ECH-associated protein 1 | | Authors: | Narayanan, D, Bach, A, Gajhede, M. | | Deposit date: | 2021-05-04 | | Release date: | 2022-11-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.22 Å) | | Cite: | Development of Noncovalent Small-Molecule Keap1-Nrf2 Inhibitors by Fragment-Based Drug Discovery.
J.Med.Chem., 65, 2022
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7OFF
 | | Keap1 kelch domain bound to a small molecule inhibitor of the Keap1-Nrf2 protein-protein interaction | | Descriptor: | (2~{R})-2-[(9-oxidanylidenefluoren-4-yl)carbonylamino]-2-phenyl-ethanoic acid, DIMETHYL SULFOXIDE, Kelch-like ECH-associated protein 1, ... | | Authors: | Narayanan, D, Bach, A, Gajhede, M. | | Deposit date: | 2021-05-04 | | Release date: | 2022-11-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.37 Å) | | Cite: | Development of Noncovalent Small-Molecule Keap1-Nrf2 Inhibitors by Fragment-Based Drug Discovery.
J.Med.Chem., 65, 2022
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7OFE
 | | Keap1 kelch domain bound to a small molecule inhibitor of the Keap1-Nrf2 protein-protein interaction | | Descriptor: | 2-[(9-oxidanylidenefluoren-4-yl)carbonylamino]ethanoic acid, DIMETHYL SULFOXIDE, Kelch-like ECH-associated protein 1, ... | | Authors: | Narayanan, D, Bach, A, Gajhede, M. | | Deposit date: | 2021-05-04 | | Release date: | 2022-11-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.19 Å) | | Cite: | Development of Noncovalent Small-Molecule Keap1-Nrf2 Inhibitors by Fragment-Based Drug Discovery.
J.Med.Chem., 65, 2022
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7OFB
 | | Keap1 kelch domain bound to a small molecule fragment | | Descriptor: | DIMETHYL SULFOXIDE, Kelch-like ECH-associated protein 1, SULFATE ION, ... | | Authors: | Narayanan, D, Bach, A, Gajhede, M. | | Deposit date: | 2021-05-04 | | Release date: | 2022-11-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Development of Noncovalent Small-Molecule Keap1-Nrf2 Inhibitors by Fragment-Based Drug Discovery.
J.Med.Chem., 65, 2022
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7OFC
 | | Keap1 kelch domain bound to a small molecule fragment | | Descriptor: | DIMETHYL SULFOXIDE, Kelch-like ECH-associated protein 1, SULFATE ION, ... | | Authors: | Narayanan, D, Bach, A, Gajhede, M. | | Deposit date: | 2021-05-04 | | Release date: | 2022-11-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | Development of Noncovalent Small-Molecule Keap1-Nrf2 Inhibitors by Fragment-Based Drug Discovery.
J.Med.Chem., 65, 2022
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7OF8
 | | Keap1 kelch domain bound to a small molecule fragment | | Descriptor: | (2~{S})-2-cyclopentyl-2-oxidanyl-2-phenyl-ethanoic acid, Kelch-like ECH-associated protein 1 | | Authors: | Narayanan, D, Bach, A, Gajhede, M. | | Deposit date: | 2021-05-04 | | Release date: | 2022-11-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Development of Noncovalent Small-Molecule Keap1-Nrf2 Inhibitors by Fragment-Based Drug Discovery.
J.Med.Chem., 65, 2022
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7P58
 | | Pyrazole Carboxylic Acid Inhibitors of KEAP1:NRF2 interaction | | Descriptor: | 1-[6-(3-propan-2-yloxyphenyl)pyridin-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Davies, T.G. | | Deposit date: | 2021-07-14 | | Release date: | 2021-11-17 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.886 Å) | | Cite: | Fragment-Guided Discovery of Pyrazole Carboxylic Acid Inhibitors of the Kelch-like ECH-Associated Protein 1: Nuclear Factor Erythroid 2 Related Factor 2 (KEAP1:NRF2) Protein-Protein Interaction.
J.Med.Chem., 64, 2021
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7P5P
 | | Pyrazole Carboxylic Acid Inhibitors of KEAP1:NRF2 interaction | | Descriptor: | 5-[(1~{R},2~{R})-2-(1-methyl-1,2,3-triazol-4-yl)cyclopropyl]-1-[3-[3-[(2~{R})-2-propylpiperidin-1-yl]carbonylphenyl]phenyl]pyrazole-4-carboxylic acid, CHLORIDE ION, Kelch-like ECH-associated protein 1, ... | | Authors: | Davies, T.G. | | Deposit date: | 2021-07-14 | | Release date: | 2021-11-17 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Fragment-Guided Discovery of Pyrazole Carboxylic Acid Inhibitors of the Kelch-like ECH-Associated Protein 1: Nuclear Factor Erythroid 2 Related Factor 2 (KEAP1:NRF2) Protein-Protein Interaction.
J.Med.Chem., 64, 2021
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7P5E
 | | Pyrazole Carboxylic Acid Inhibitors of KEAP1:NRF2 interaction | | Descriptor: | 1-[6-[3-(dimethylcarbamoyl)phenyl]pyridin-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Davies, T.G, Cleasby, A. | | Deposit date: | 2021-07-14 | | Release date: | 2021-11-17 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.874 Å) | | Cite: | Fragment-Guided Discovery of Pyrazole Carboxylic Acid Inhibitors of the Kelch-like ECH-Associated Protein 1: Nuclear Factor Erythroid 2 Related Factor 2 (KEAP1:NRF2) Protein-Protein Interaction.
J.Med.Chem., 64, 2021
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7P5I
 | | Pyrazole Carboxylic Acid Inhibitors of KEAP1:NRF2 interaction | | Descriptor: | 1-[3-[3-(dimethylcarbamoyl)phenyl]phenyl]-5-[(1~{R},2~{R})-2-(1-methyl-1,2,3-triazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid, CHLORIDE ION, Kelch-like ECH-associated protein 1, ... | | Authors: | Davies, T.G, Cleasby, A. | | Deposit date: | 2021-07-14 | | Release date: | 2021-11-17 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Fragment-Guided Discovery of Pyrazole Carboxylic Acid Inhibitors of the Kelch-like ECH-Associated Protein 1: Nuclear Factor Erythroid 2 Related Factor 2 (KEAP1:NRF2) Protein-Protein Interaction.
J.Med.Chem., 64, 2021
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7P5K
 | | Pyrazole Carboxylic Acid Inhibitors of KEAP1:NRF2 interaction | | Descriptor: | 5-cyclopropyl-1-[3-[2-fluoranyl-3-[(2~{R})-2-propylpiperidin-1-yl]carbonyl-phenyl]phenyl]pyrazole-4-carboxylic acid, CHLORIDE ION, Kelch-like ECH-associated protein 1 | | Authors: | Davies, T.G. | | Deposit date: | 2021-07-14 | | Release date: | 2021-11-17 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Fragment-Guided Discovery of Pyrazole Carboxylic Acid Inhibitors of the Kelch-like ECH-Associated Protein 1: Nuclear Factor Erythroid 2 Related Factor 2 (KEAP1:NRF2) Protein-Protein Interaction.
J.Med.Chem., 64, 2021
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7P5F
 | | Pyrazole Carboxylic Acid Inhibitors of KEAP1:NRF2 interaction | | Descriptor: | 5-cyclopropyl-1-[3-[3-(dimethylcarbamoyl)phenyl]phenyl]pyrazole-4-carboxylic acid, CHLORIDE ION, Kelch-like ECH-associated protein 1 | | Authors: | Davies, T.G. | | Deposit date: | 2021-07-14 | | Release date: | 2021-11-17 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | Fragment-Guided Discovery of Pyrazole Carboxylic Acid Inhibitors of the Kelch-like ECH-Associated Protein 1: Nuclear Factor Erythroid 2 Related Factor 2 (KEAP1:NRF2) Protein-Protein Interaction.
J.Med.Chem., 64, 2021
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7P5N
 | | Pyrazole Carboxylic Acid Inhibitors of KEAP1:NRF2 interaction | | Descriptor: | 1-[3-[(1~{R},3~{S})-3-[(2~{R})-2-butylpyrrolidin-1-yl]carbonylcyclohexyl]phenyl]-5-cyclopropyl-pyrazole-4-carboxylic acid, CHLORIDE ION, Kelch-like ECH-associated protein 1 | | Authors: | Davies, T.G. | | Deposit date: | 2021-07-14 | | Release date: | 2021-11-17 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Fragment-Guided Discovery of Pyrazole Carboxylic Acid Inhibitors of the Kelch-like ECH-Associated Protein 1: Nuclear Factor Erythroid 2 Related Factor 2 (KEAP1:NRF2) Protein-Protein Interaction.
J.Med.Chem., 64, 2021
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7K2B
 | | Kelch domain of human KEAP1 bound to Nrf2 peptide, ADEETGEFA | | Descriptor: | ACE-ALA-ASP-GLU-GLU-THR-GLY-GLU-PHE-ALA-NH2, Kelch-like ECH-associated protein 1 | | Authors: | Muellers, S.N, Allen, K.N. | | Deposit date: | 2020-09-08 | | Release date: | 2021-04-07 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.31 Å) | | Cite: | Recapitulating the Binding Affinity of Nrf2 for KEAP1 in a Cyclic Heptapeptide, Guided by NMR, X-ray Crystallography, and Machine Learning.
J.Am.Chem.Soc., 143, 2021
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7K2O
 | | Kelch domain of human KEAP1 bound to Nrf2-based cyclic peptide, c[GABA-DPETGE] | | Descriptor: | (ABU)DPETGE, Kelch-like ECH-associated protein 1 | | Authors: | Muellers, S.N, Allen, K.N. | | Deposit date: | 2020-09-08 | | Release date: | 2021-04-07 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.11 Å) | | Cite: | Recapitulating the Binding Affinity of Nrf2 for KEAP1 in a Cyclic Heptapeptide, Guided by NMR, X-ray Crystallography, and Machine Learning.
J.Am.Chem.Soc., 143, 2021
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7K2H
 | | Kelch domain of human KEAP1 bound to Nrf2 cyclic peptide, c[GDPETGE] | | Descriptor: | GLY-ASP-PRO-GLU-THR-GLY-GLU, Kelch-like ECH-associated protein 1 | | Authors: | Muellers, S.N, Allen, K.N. | | Deposit date: | 2020-09-08 | | Release date: | 2021-04-07 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.09 Å) | | Cite: | Recapitulating the Binding Affinity of Nrf2 for KEAP1 in a Cyclic Heptapeptide, Guided by NMR, X-ray Crystallography, and Machine Learning.
J.Am.Chem.Soc., 143, 2021
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7K2M
 | | Kelch domain of human KEAP1 bound to Nrf2 cyclic peptide, c[GEPETGE] | | Descriptor: | Kelch-like ECH-associated protein 1, Nrf2 cyclic peptide,c[GEPETGE] | | Authors: | Muellers, S.N, Allen, K.N. | | Deposit date: | 2020-09-08 | | Release date: | 2021-04-07 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | Recapitulating the Binding Affinity of Nrf2 for KEAP1 in a Cyclic Heptapeptide, Guided by NMR, X-ray Crystallography, and Machine Learning.
J.Am.Chem.Soc., 143, 2021
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7K2J
 | | Kelch domain of human KEAP1 bound to Nrf2 cyclic peptide, c[GDPEAGE] | | Descriptor: | Kelch-like ECH-associated protein 1, Nrf2 cyclic peptide,c[GDPEAGE] | | Authors: | Muellers, S.N, Allen, K.N. | | Deposit date: | 2020-09-08 | | Release date: | 2021-04-07 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.52 Å) | | Cite: | Recapitulating the Binding Affinity of Nrf2 for KEAP1 in a Cyclic Heptapeptide, Guided by NMR, X-ray Crystallography, and Machine Learning.
J.Am.Chem.Soc., 143, 2021
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7K2E
 | | Kelch domain of human KEAP1 bound to Nrf2-based cyclic peptide, c[GDEETGE] | | Descriptor: | GLY-ASP-GLU-GLU-THR-GLY-GLU, Kelch-like ECH-associated protein 1 | | Authors: | Muellers, S.N, Allen, K.N. | | Deposit date: | 2020-09-08 | | Release date: | 2021-04-07 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.03 Å) | | Cite: | Recapitulating the Binding Affinity of Nrf2 for KEAP1 in a Cyclic Heptapeptide, Guided by NMR, X-ray Crystallography, and Machine Learning.
J.Am.Chem.Soc., 143, 2021
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7K28
 | | Kelch domain of human KEAP1 bound to Nrf2 peptide, ADEETGEFL | | Descriptor: | Kelch-like ECH-associated protein 1, Nrf2 peptide,ADEETGEFL | | Authors: | Muellers, S.N, Allen, K.N. | | Deposit date: | 2020-09-08 | | Release date: | 2021-04-07 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Recapitulating the Binding Affinity of Nrf2 for KEAP1 in a Cyclic Heptapeptide, Guided by NMR, X-ray Crystallography, and Machine Learning.
J.Am.Chem.Soc., 143, 2021
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7K2K
 | | Kelch domain of human KEAP1 bound to Nrf2 cyclic peptide, c[BAL-DEETGE] | | Descriptor: | BAL-ASP-GLU-GLU-THR-GLY-GLU, Kelch-like ECH-associated protein 1 | | Authors: | Muellers, S.N, Allen, K.N. | | Deposit date: | 2020-09-08 | | Release date: | 2021-04-07 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Recapitulating the Binding Affinity of Nrf2 for KEAP1 in a Cyclic Heptapeptide, Guided by NMR, X-ray Crystallography, and Machine Learning.
J.Am.Chem.Soc., 143, 2021
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7K2A
 | | Kelch domain of human KEAP1 bound to Nrf2 peptide, LDEETGEFA | | Descriptor: | ACE-LEU-ASP-GLU-GLU-THR-GLY-GLU-PHE-ALA-NH2, Kelch-like ECH-associated protein 1 | | Authors: | Muellers, S.N, Allen, K.N. | | Deposit date: | 2020-09-08 | | Release date: | 2021-04-07 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Recapitulating the Binding Affinity of Nrf2 for KEAP1 in a Cyclic Heptapeptide, Guided by NMR, X-ray Crystallography, and Machine Learning.
J.Am.Chem.Soc., 143, 2021
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7K2D
 | | Kelch domain of human KEAP1 bound to Nrf2 linear peptide, Ac-GDEETGE-NH2 | | Descriptor: | Kelch-like ECH-associated protein 1, Nrf2 linear peptide, Ace-GDEETGE-NH2 | | Authors: | Muellers, S.N, Allen, K.N. | | Deposit date: | 2020-09-08 | | Release date: | 2021-04-07 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.21 Å) | | Cite: | Recapitulating the Binding Affinity of Nrf2 for KEAP1 in a Cyclic Heptapeptide, Guided by NMR, X-ray Crystallography, and Machine Learning.
J.Am.Chem.Soc., 143, 2021
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