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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6Z6A
| Keap1 macrocycle complex | Descriptor: | (5S,8R)-8-[[(2S)-1-ethanoylpyrrolidin-2-yl]carbonylamino]-N,N-dimethyl-7,11-bis(oxidanylidene)-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide, CHLORIDE ION, Kelch-like ECH-associated protein 1, ... | Authors: | Johansson, P. | Deposit date: | 2020-05-28 | Release date: | 2020-12-30 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.37 Å) | Cite: | Mining Natural Products for Macrocycles to Drug Difficult Targets. J.Med.Chem., 64, 2021
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6ZEZ
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6ZF8
| Keap1 kelch domain bound to a small molecule inhibitor of the Keap1-Nrf2 protein-protein interaction | Descriptor: | 1-[3-[2-hydroxy-2-oxoethyl-(3-methoxyphenyl)sulfonyl-amino]phenyl]-5-[(1~{S},2~{S})-2-phenylcyclopropyl]pyrazole-4-carboxylic acid, DIMETHYL SULFOXIDE, Kelch-like ECH-associated protein 1, ... | Authors: | Narayanan, D, Bach, A, Gajhede, M. | Deposit date: | 2020-06-16 | Release date: | 2021-04-14 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Deconstructing Noncovalent Kelch-like ECH-Associated Protein 1 (Keap1) Inhibitors into Fragments to Reconstruct New Potent Compounds. J.Med.Chem., 64, 2021
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6ZF6
| Keap1 kelch domain bound to a small molecule inhibitor of the Keap1-Nrf2 protein-protein interaction | Descriptor: | 1-[3-[2-hydroxy-2-oxoethyl(phenylsulfonyl)amino]phenyl]-5-[(1~{S},2~{S})-2-phenylcyclopropyl]pyrazole-4-carboxylic acid, DIMETHYL SULFOXIDE, Kelch-like ECH-associated protein 1, ... | Authors: | Narayanan, D, Bach, A, Gajhede, M. | Deposit date: | 2020-06-16 | Release date: | 2021-04-14 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.38 Å) | Cite: | Deconstructing Noncovalent Kelch-like ECH-Associated Protein 1 (Keap1) Inhibitors into Fragments to Reconstruct New Potent Compounds. J.Med.Chem., 64, 2021
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6ZF5
| Keap1 kelch domain bound to a small molecule inhibitor of the Keap1-Nrf2 protein-protein interaction | Descriptor: | 1-[3-[(4-butylphenyl)sulfonyl-(2-hydroxy-2-oxoethyl)amino]phenyl]-5-cyclopropyl-pyrazole-4-carboxylic acid, DIMETHYL SULFOXIDE, Kelch-like ECH-associated protein 1, ... | Authors: | Narayanan, D, Bach, A, Gajhede, M. | Deposit date: | 2020-06-16 | Release date: | 2021-04-14 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.29 Å) | Cite: | Deconstructing Noncovalent Kelch-like ECH-Associated Protein 1 (Keap1) Inhibitors into Fragments to Reconstruct New Potent Compounds. J.Med.Chem., 64, 2021
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6ZEW
| Keap1 kelch domain bound to a small molecule fragment | Descriptor: | 7-methoxy-1~{H}-benzotriazole, DIMETHYL SULFOXIDE, Kelch-like ECH-associated protein 1, ... | Authors: | Narayanan, D, Bach, A, Gajhede, M. | Deposit date: | 2020-06-16 | Release date: | 2021-04-14 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.38 Å) | Cite: | Deconstructing Noncovalent Kelch-like ECH-Associated Protein 1 (Keap1) Inhibitors into Fragments to Reconstruct New Potent Compounds. J.Med.Chem., 64, 2021
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6ZEY
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6ZF4
| Keap1 kelch domain bound to a small molecule inhibitor of the Keap1-Nrf2 protein-protein interaction | Descriptor: | 5-cyclopropyl-1-[3-[2-hydroxy-2-oxoethyl-(2,3,5,6-tetramethylphenyl)sulfonyl-amino]phenyl]pyrazole-4-carboxylic acid, DIMETHYL SULFOXIDE, Kelch-like ECH-associated protein 1, ... | Authors: | Narayanan, D, Bach, A, Gajhede, M. | Deposit date: | 2020-06-16 | Release date: | 2021-04-14 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.21 Å) | Cite: | Deconstructing Noncovalent Kelch-like ECH-Associated Protein 1 (Keap1) Inhibitors into Fragments to Reconstruct New Potent Compounds. J.Med.Chem., 64, 2021
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6ZEX
| Keap1 kelch domain bound to a small molecule fragment | Descriptor: | 5-cyclopropyl-1-phenyl-pyrazole-4-carboxylic acid, DIMETHYL SULFOXIDE, Kelch-like ECH-associated protein 1 | Authors: | Narayanan, D, Bach, A, Gajhede, M. | Deposit date: | 2020-06-16 | Release date: | 2021-04-14 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | Deconstructing Noncovalent Kelch-like ECH-Associated Protein 1 (Keap1) Inhibitors into Fragments to Reconstruct New Potent Compounds. J.Med.Chem., 64, 2021
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6ZF7
| Keap1 kelch domain bound to a small molecule inhibitor of the Keap1-Nrf2 protein-protein interaction | Descriptor: | 5-cyclopropyl-1-[3-[2-hydroxy-2-oxoethyl-(3-methoxyphenyl)sulfonyl-amino]phenyl]pyrazole-4-carboxylic acid, DIMETHYL SULFOXIDE, Kelch-like ECH-associated protein 1, ... | Authors: | Narayanan, D, Bach, A, Gajhede, M. | Deposit date: | 2020-06-16 | Release date: | 2021-04-14 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.37 Å) | Cite: | Deconstructing Noncovalent Kelch-like ECH-Associated Protein 1 (Keap1) Inhibitors into Fragments to Reconstruct New Potent Compounds. J.Med.Chem., 64, 2021
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6ZF1
| Keap1 kelch domain bound to a small molecule inhibitor of the Keap1-Nrf2 protein-protein interaction | Descriptor: | 5-cyclopropyl-1-[3-[2-hydroxy-2-oxoethyl(phenylsulfonyl)amino]phenyl]pyrazole-4-carboxylic acid, DIMETHYL SULFOXIDE, Kelch-like ECH-associated protein 1, ... | Authors: | Narayanan, D, Bach, A, Gajhede, M. | Deposit date: | 2020-06-16 | Release date: | 2021-04-14 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.74 Å) | Cite: | Deconstructing Noncovalent Kelch-like ECH-Associated Protein 1 (Keap1) Inhibitors into Fragments to Reconstruct New Potent Compounds. J.Med.Chem., 64, 2021
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6ZF0
| Keap1 kelch domain bound to a small molecule inhibitor of the Keap1-Nrf2 protein-protein interaction | Descriptor: | 5-cyclopropyl-1-[3-[(2,3,5,6-tetramethylphenyl)sulfonylamino]phenyl]pyrazole-4-carboxylic acid, DIMETHYL SULFOXIDE, Kelch-like ECH-associated protein 1, ... | Authors: | Narayanan, D, Bach, A, Gajhede, M. | Deposit date: | 2020-06-16 | Release date: | 2021-04-14 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Deconstructing Noncovalent Kelch-like ECH-Associated Protein 1 (Keap1) Inhibitors into Fragments to Reconstruct New Potent Compounds. J.Med.Chem., 64, 2021
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6ZF2
| Keap1 kelch domain bound to a small molecule inhibitor of the Keap1-Nrf2 protein-protein interaction | Descriptor: | 5-cyclopropyl-1-[3-[(4-propylphenyl)sulfonylamino]phenyl]pyrazole-4-carboxylic acid, DIMETHYL SULFOXIDE, Kelch-like ECH-associated protein 1, ... | Authors: | Narayanan, D, Bach, A, Gajhede, M. | Deposit date: | 2020-06-16 | Release date: | 2021-04-14 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Deconstructing Noncovalent Kelch-like ECH-Associated Protein 1 (Keap1) Inhibitors into Fragments to Reconstruct New Potent Compounds. J.Med.Chem., 64, 2021
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6ZF3
| Keap1 kelch domain bound to a small molecule inhibitor of the Keap1-Nrf2 protein-protein interaction | Descriptor: | DIMETHYL SULFOXIDE, Kelch-like ECH-associated protein 1, SULFATE ION, ... | Authors: | Narayanan, D, Bach, A, Gajhede, M. | Deposit date: | 2020-06-16 | Release date: | 2021-04-14 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.28 Å) | Cite: | Deconstructing Noncovalent Kelch-like ECH-Associated Protein 1 (Keap1) Inhibitors into Fragments to Reconstruct New Potent Compounds. 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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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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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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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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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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7K2N
| Kelch domain of human KEAP1 bound to Nrf2-based cyclic peptide, c[BAL-DEETGE] | Descriptor: | (BAL)DPETGE, Kelch-like ECH-associated protein 1, SULFATE ION | 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 (2.22 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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7K2G
| Kelch domain of human KEAP1 bound to Nrf2 cyclic peptide, c[GDEEAGE] | Descriptor: | GLY-ASP-GLU-GLU-ALA-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 (2.15 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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7K2S
| Kelch domain of human KEAP1 bound to Nrf2 cyclic peptide, c[DhA-GDPETGE] | Descriptor: | B3A-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: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.13 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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