5BPM
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5bpm by Molmil](/molmil-images/mine/5bpm) | |
5BPL
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5bpl by Molmil](/molmil-images/mine/5bpl) | |
7OF9
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7of9 by Molmil](/molmil-images/mine/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
|
|
7OFD
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7ofd by Molmil](/molmil-images/mine/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
|
|
7OFA
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7ofa by Molmil](/molmil-images/mine/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
|
|
7OFF
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7off by Molmil](/molmil-images/mine/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
|
|
7OFE
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7ofe by Molmil](/molmil-images/mine/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
|
|
7OFB
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7ofb by Molmil](/molmil-images/mine/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
|
|
7OFC
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7ofc by Molmil](/molmil-images/mine/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
|
|
7OF8
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7of8 by Molmil](/molmil-images/mine/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
|
|
5BN8
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5bn8 by Molmil](/molmil-images/mine/5bn8) | |
5BPN
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5bpn by Molmil](/molmil-images/mine/5bpn) | |
5BN9
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5bn9 by Molmil](/molmil-images/mine/5bn9) | |
5BX7
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5bx7 by Molmil](/molmil-images/mine/5bx7) | PKA in complex with a benzothiophene fragment compound. | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 1,2-ETHANEDIOL, 1-benzothiophen-3-ylmethanol, ... | Authors: | Narayanan, D, Alam, K.A, Engh, R.A. | Deposit date: | 2015-06-08 | Release date: | 2016-09-14 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.89 Å) | Cite: | PKA based studies of ligand interactions with a methionine gatekeeper. To Be Published
|
|
5BX6
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5bx6 by Molmil](/molmil-images/mine/5bx6) | |
6ZF6
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6zf6 by Molmil](/molmil-images/mine/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
|
|
6ZEZ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6zez by Molmil](/molmil-images/mine/6zez) | |
6ZF8
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6zf8 by Molmil](/molmil-images/mine/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
|
|
6ZEY
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6zey by Molmil](/molmil-images/mine/6zey) | |
6ZEX
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6zex by Molmil](/molmil-images/mine/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
|
|
6ZF1
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6zf1 by Molmil](/molmil-images/mine/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
|
|
6ZF5
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6zf5 by Molmil](/molmil-images/mine/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
|
|
6ZF2
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6zf2 by Molmil](/molmil-images/mine/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
|
|
6ZF3
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6zf3 by Molmil](/molmil-images/mine/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
|
|
6ZEW
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6zew by Molmil](/molmil-images/mine/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
|
|