6OMU
 
 | | Structure of human Bruton's Tyrosine Kinase in complex with Evobrutinib | | Descriptor: | 1-[4-({[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino}methyl)piperidin-1-yl]prop-2-en-1-one, CHLORIDE ION, Tyrosine-protein kinase BTK | | Authors: | Mochalkin, I, Gardberg, A.S. | | Deposit date: | 2019-04-19 | | Release date: | 2019-08-14 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.41 Å) | | Cite: | Discovery of Evobrutinib: An Oral, Potent, and Highly Selective, Covalent Bruton's Tyrosine Kinase (BTK) Inhibitor for the Treatment of Immunological Diseases.
J.Med.Chem., 62, 2019
|
|
7U8H
 | | Discovery of a KRAS G12V Inhibitor in vivo Tool Compound starting from an HSQC-NMR based Fragment Hit | | Descriptor: | 1H-benzimidazol-2-ylmethanethiol, 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile, GTPase KRas, ... | | Authors: | Phan, J, Fesik, S.W. | | Deposit date: | 2022-03-08 | | Release date: | 2022-11-09 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.702 Å) | | Cite: | Fragment Optimization of Reversible Binding to the Switch II Pocket on KRAS Leads to a Potent, In Vivo Active KRAS G12C Inhibitor.
J.Med.Chem., 65, 2022
|
|
6VN4
 | | USP7 IN COMPLEX WITH LIGAND COMPOUND 1 | | Descriptor: | 3-({4-hydroxy-1-[(2R)-2-methyl-3-phenylpropanoyl]piperidin-4-yl}methyl)quinazolin-4(3H)-one, Ubiquitin carboxyl-terminal hydrolase 7 | | Authors: | Leger, P.R, Wustrow, D.J, Hu, D.X, Krapp, S, Maskos, K, Blaesse, M. | | Deposit date: | 2020-01-29 | | Release date: | 2020-04-29 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.69 Å) | | Cite: | Discovery of Potent, Selective, and Orally Bioavailable Inhibitors of USP7 with In Vivo Antitumor Activity.
J.Med.Chem., 63, 2020
|
|
7B32
 | | MST3 in complex with MRIA7 | | Descriptor: | 8-[(5-azanyl-1,3-dioxan-2-yl)methyl]-6-[2-chloranyl-4-(6-methylpyridin-2-yl)phenyl]-2-[(2-methoxyphenyl)amino]pyrido[2,3-d]pyrimidin-7-one, Serine/threonine-protein kinase 24 | | Authors: | Tesch, R, Rak, M, Joerger, A.C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-11-28 | | Release date: | 2020-12-16 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Structure-Based Design of Selective Salt-Inducible Kinase Inhibitors.
J.Med.Chem., 64, 2021
|
|
7B31
 | | MST3 in complex with compound MRIA9 | | Descriptor: | 1-[(5-azanyl-1,3-dioxan-2-yl)methyl]-3-[2-chloranyl-4-(3-fluoranylpyridin-2-yl)phenyl]-7-(methylamino)-1,6-naphthyridin-2-one, Serine/threonine-protein kinase 24 | | Authors: | Tesch, R, Rak, M, Joerger, A.C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-11-28 | | Release date: | 2020-12-16 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structure-Based Design of Selective Salt-Inducible Kinase Inhibitors.
J.Med.Chem., 64, 2021
|
|
8V4U
 | |
8E9E
 | | Rat protein farnesyltransferase in complex with FPP and inhibitor 2f | | Descriptor: | (5S)-4-({1-[(4-bromophenyl)methyl]-1H-imidazol-5-yl}methyl)-5-butyl-1-[3-(trifluoromethoxy)phenyl]piperazin-2-one, 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ... | | Authors: | Wang, Y, Shi, Y, Beese, L.S. | | Deposit date: | 2022-08-26 | | Release date: | 2022-10-26 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.844 Å) | | Cite: | Structure-Guided Discovery of Potent Antifungals that Prevent Ras Signaling by Inhibiting Protein Farnesyltransferase.
J.Med.Chem., 65, 2022
|
|
6VXQ
 | | Bruton's tyrosine kinase in complex with compound 5 | | Descriptor: | DIMETHYL SULFOXIDE, N-{[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl}benzamide, Tyrosine-protein kinase BTK | | Authors: | Metrick, C.M, Marcotte, D.J. | | Deposit date: | 2020-02-23 | | Release date: | 2020-12-16 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Discovery of BIIB068: A Selective, Potent, Reversible Bruton's Tyrosine Kinase Inhibitor as an Orally Efficacious Agent for Autoimmune Diseases.
J.Med.Chem., 63, 2020
|
|
6W06
 | | Bruton's tyrosine kinase in complex with compound 6 | | Descriptor: | 2,3-DIHYDROXY-1,4-DITHIOBUTANE, 4-~{tert}-butyl-~{N}-[[4-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]benzamide, DIMETHYL SULFOXIDE, ... | | Authors: | Metrick, C.M, Marcotte, D.J. | | Deposit date: | 2020-02-29 | | Release date: | 2020-12-16 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Discovery of BIIB068: A Selective, Potent, Reversible Bruton's Tyrosine Kinase Inhibitor as an Orally Efficacious Agent for Autoimmune Diseases.
J.Med.Chem., 63, 2020
|
|
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
|
|
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
 | |
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
|
|
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
|
|
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
|
|
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
|
|
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
|
|
7R59
 | | PARP2 catalytic domain in complex with OUL245 | | Descriptor: | GLYCEROL, Poly [ADP-ribose] polymerase 2, [1,2,4]triazolo[3,4-b][1,3]benzothiazol-6-ol | | Authors: | Galera-Prat, A, Maksimainen, M.M, Lehtio, L. | | Deposit date: | 2022-02-10 | | Release date: | 2023-01-25 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | [1,2,4]Triazolo[3,4- b ]benzothiazole Scaffold as Versatile Nicotinamide Mimic Allowing Nanomolar Inhibition of Different PARP Enzymes.
J.Med.Chem., 66, 2023
|
|
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
|
|
7BJL
 | | 14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-142 | | Descriptor: | 14-3-3 protein sigma, 3-[(3~{S})-3-methoxypiperidin-1-yl]-4-nitro-benzaldehyde, Transcription factor p65 | | Authors: | Wolter, M, Ottmann, C. | | Deposit date: | 2021-01-14 | | Release date: | 2021-06-09 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | An Exploration of Chemical Properties Required for Cooperative Stabilization of the 14-3-3 Interaction with NF-kappa B-Utilizing a Reversible Covalent Tethering Approach.
J.Med.Chem., 64, 2021
|
|
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
|
|
7BJW
 | | 14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-154 | | Descriptor: | 14-3-3 protein sigma, 4-nitro-3-(4-oxidanylpiperidin-1-yl)benzaldehyde, Transcription factor p65 | | Authors: | Wolter, M, Ottmann, C. | | Deposit date: | 2021-01-14 | | Release date: | 2021-06-09 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | An Exploration of Chemical Properties Required for Cooperative Stabilization of the 14-3-3 Interaction with NF-kappa B-Utilizing a Reversible Covalent Tethering Approach.
J.Med.Chem., 64, 2021
|
|
7BJF
 | | 14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-069 | | Descriptor: | (5-methyl-2-nitro-phenyl) cyclobutanecarboxylate, 14-3-3 protein sigma, CHLORIDE ION, ... | | Authors: | Wolter, M, Ottmann, C. | | Deposit date: | 2021-01-14 | | Release date: | 2021-06-09 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | An Exploration of Chemical Properties Required for Cooperative Stabilization of the 14-3-3 Interaction with NF-kappa B-Utilizing a Reversible Covalent Tethering Approach.
J.Med.Chem., 64, 2021
|
|
7BIQ
 | | 14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-180 | | Descriptor: | 14-3-3 protein sigma, 4-[[(2~{R})-2-methyl-3,4-dihydro-2~{H}-quinolin-1-yl]sulfonyl]benzaldehyde, CALCIUM ION, ... | | Authors: | Wolter, M, Ottmann, C. | | Deposit date: | 2021-01-13 | | Release date: | 2021-06-16 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | An Exploration of Chemical Properties Required for Cooperative Stabilization of the 14-3-3 Interaction with NF-kappa B-Utilizing a Reversible Covalent Tethering Approach.
J.Med.Chem., 64, 2021
|
|
7BKH
 | | 14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-153 | | Descriptor: | 14-3-3 protein sigma, 4-nitro-3-[(3S)-3-oxidanylpiperidin-1-yl]benzaldehyde, Transcription factor p65 | | Authors: | Wolter, M, Ottmann, C. | | Deposit date: | 2021-01-16 | | Release date: | 2021-06-09 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | An Exploration of Chemical Properties Required for Cooperative Stabilization of the 14-3-3 Interaction with NF-kappa B-Utilizing a Reversible Covalent Tethering Approach.
J.Med.Chem., 64, 2021
|
|
