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6ZF4
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BU of 6zf4 by Molmil
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
6ZF7
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BU of 6zf7 by Molmil
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
7P58
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BU of 7p58 by Molmil
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
7P5E
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BU of 7p5e by Molmil
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
7P5I
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BU of 7p5i by Molmil
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
7P5F
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BU of 7p5f by Molmil
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
7P5N
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BU of 7p5n by Molmil
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
7P5P
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BU of 7p5p by Molmil
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
7P5K
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BU of 7p5k by Molmil
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
7OF9
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BU of 7of9 by Molmil
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
7OFE
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BU of 7ofe by Molmil
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
7OFD
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BU of 7ofd by Molmil
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
7OFA
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BU of 7ofa by Molmil
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
7OFF
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BU of 7off by Molmil
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
7OFB
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BU of 7ofb by Molmil
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
7OFC
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BU of 7ofc by Molmil
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
7OF8
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BU of 7of8 by Molmil
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
7K2B
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BU of 7k2b by Molmil
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:2024-10-23
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
7K2O
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BU of 7k2o by Molmil
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:2024-10-23
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
7K2K
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BU of 7k2k by Molmil
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:2024-10-23
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
7K2H
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BU of 7k2h by Molmil
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
7K2E
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BU of 7k2e by Molmil
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
7K2A
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BU of 7k2a by Molmil
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
7K2M
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BU of 7k2m by Molmil
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
7K2J
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BU of 7k2j by Molmil
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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