6Q4K
 
 | | CDK2 in complex with FragLite38 | | Descriptor: | (~{E})-3-[3-[(4-chlorophenyl)carbamoyl]phenyl]prop-2-enoic acid, 1,2-ETHANEDIOL, Cyclin-dependent kinase 2 | | Authors: | Wood, D.J, Martin, M.P, Noble, M.E.M. | | Deposit date: | 2018-12-05 | | Release date: | 2019-03-20 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.06 Å) | | Cite: | FragLites-Minimal, Halogenated Fragments Displaying Pharmacophore Doublets. An Efficient Approach to Druggability Assessment and Hit Generation.
J.Med.Chem., 62, 2019
|
|
7VRE
 | | The crystal structure of EGFR T790M/C797S with the inhibitor HCD2892 | | Descriptor: | 5-chloranyl-N-[5-chloranyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-amine, Epidermal growth factor receptor | | Authors: | Zhu, S.J. | | Deposit date: | 2021-10-22 | | Release date: | 2022-06-08 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.507 Å) | | Cite: | Conformational Constrained 4-(1-Sulfonyl-3-indol)yl-2-phenylaminopyrimidine Derivatives as New Fourth-Generation Epidermal Growth Factor Receptor Inhibitors Targeting T790M/C797S Mutations.
J.Med.Chem., 65, 2022
|
|
7VRA
 | | The crystal structure of EGFR T790M/C797S with the inhibitor HC5476 | | Descriptor: | 25-chloro-11-(ethylsulfonyl)-44-morpholino-11H-5,12-dioxa-3-aza-1(3,6)-indola-2(4,2)-pyrimidina-4(1,3)-benzenacyclododecaphane, Epidermal growth factor receptor | | Authors: | Zhu, S.J. | | Deposit date: | 2021-10-22 | | Release date: | 2022-06-08 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.41 Å) | | Cite: | Conformational Constrained 4-(1-Sulfonyl-3-indol)yl-2-phenylaminopyrimidine Derivatives as New Fourth-Generation Epidermal Growth Factor Receptor Inhibitors Targeting T790M/C797S Mutations.
J.Med.Chem., 65, 2022
|
|
8TV6
 | | SARS-CoV-2 Mac1 in complex with MDOLL-0169 | | Descriptor: | (1R,6R)-6-{[3-(methoxycarbonyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]carbamoyl}cyclohex-3-ene-1-carboxylic acid, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | | Authors: | Wazir, S, Maksimainen, M, Lehtio, L. | | Deposit date: | 2023-08-17 | | Release date: | 2024-04-17 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.74 Å) | | Cite: | Discovery of 2-Amide-3-methylester Thiophenes that Target SARS-CoV-2 Mac1 and Repress Coronavirus Replication, Validating Mac1 as an Antiviral Target.
J.Med.Chem., 67, 2024
|
|
8TV7
 | | SARS-CoV-2 Mac1 in complex with MDOLL-0229 | | Descriptor: | (1R,2R)-2-{[3-(methoxycarbonyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl]carbamoyl}cyclohexane-1-carboxylic acid, GLYCEROL, Papain-like protease nsp3 | | Authors: | Wazir, S, Maksimainen, M, Lehtio, L. | | Deposit date: | 2023-08-17 | | Release date: | 2024-04-24 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Discovery of 2-Amide-3-methylester Thiophenes that Target SARS-CoV-2 Mac1 and Repress Coronavirus Replication, Validating Mac1 as an Antiviral Target.
J.Med.Chem., 67, 2024
|
|
6Q4D
 | | CDK2 in complex with FragLite31 | | Descriptor: | 2-(4-bromanyl-2-methoxy-phenyl)ethanoic acid, Cyclin-dependent kinase 2 | | Authors: | Wood, D.J, Martin, M.P, Noble, M.E.M. | | Deposit date: | 2018-12-05 | | Release date: | 2019-03-20 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.07 Å) | | Cite: | FragLites-Minimal, Halogenated Fragments Displaying Pharmacophore Doublets. An Efficient Approach to Druggability Assessment and Hit Generation.
J.Med.Chem., 62, 2019
|
|
8CQE
 | | pVHL:EloB:EloC in complex with (2S,4R)-1-((S)-2-(1-Fluorocyclopropane-1-carboxamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-((S)-1-(2-methyl-4-(4-methylthiazol-5-yl)phenyl)ethyl)pyrrolidine-2-carboxamide (Compound 37) | | Descriptor: | (2~{S},4~{R})-1-[(2~{S})-2-[(1-fluoranylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-~{N}-[(1~{S})-7-fluoranyl-6-(4-methyl-1,3-thiazol-5-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4-oxidanyl-pyrrolidine-2-carboxamide, Elongin-B, Elongin-C, ... | | Authors: | Casement, R, Phuong Vu, L, Ciulli, A, Gutschow, M. | | Deposit date: | 2023-03-06 | | Release date: | 2023-09-27 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | Expanding the Structural Diversity at the Phenylene Core of Ligands for the von Hippel-Lindau E3 Ubiquitin Ligase: Development of Highly Potent Hypoxia-Inducible Factor-1 alpha Stabilizers.
J.Med.Chem., 66, 2023
|
|
6Q4A
 | | CDK2 in complex with FragLite14 | | Descriptor: | 5-iodanylpyrimidine, CYCLIN-DEPENDENT KINASE 2 | | Authors: | Wood, D.J, Martin, M.P, Noble, M.E.M. | | Deposit date: | 2018-12-05 | | Release date: | 2019-03-20 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.13 Å) | | Cite: | FragLites-Minimal, Halogenated Fragments Displaying Pharmacophore Doublets. An Efficient Approach to Druggability Assessment and Hit Generation.
J.Med.Chem., 62, 2019
|
|
6Q4C
 | | CDK2 in complex with FragLite16 | | Descriptor: | 4-bromanyl-1,8-naphthyridine, Cyclin-dependent kinase 2 | | Authors: | Wood, D.J, Martin, M.P, Noble, M.E.M. | | Deposit date: | 2018-12-05 | | Release date: | 2019-03-20 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | FragLites-Minimal, Halogenated Fragments Displaying Pharmacophore Doublets. An Efficient Approach to Druggability Assessment and Hit Generation.
J.Med.Chem., 62, 2019
|
|
6Q4I
 | | CDK2 in complex with FragLite35 | | Descriptor: | 2-[4-[(2-oxidanylidene-3~{H}-pyridin-4-yl)oxy]phenyl]ethanoic acid, Cyclin-dependent kinase 2, DIMETHYL SULFOXIDE | | Authors: | Wood, D.J, Martin, M.P, Noble, M.E.M. | | Deposit date: | 2018-12-05 | | Release date: | 2019-03-20 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.11 Å) | | Cite: | FragLites-Minimal, Halogenated Fragments Displaying Pharmacophore Doublets. An Efficient Approach to Druggability Assessment and Hit Generation.
J.Med.Chem., 62, 2019
|
|
6Q4F
 | | CDK2 in complex with FragLite32 | | Descriptor: | Cyclin-dependent kinase 2, PYRIDINE-2,6-DIAMINE | | Authors: | Wood, D.J, Martin, M.P, Noble, M.E.M. | | Deposit date: | 2018-12-05 | | Release date: | 2019-03-20 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.21 Å) | | Cite: | FragLites-Minimal, Halogenated Fragments Displaying Pharmacophore Doublets. An Efficient Approach to Druggability Assessment and Hit Generation.
J.Med.Chem., 62, 2019
|
|
7SUF
 | | Structure of CHK1 10-pt. mutant complex with LRRK2 inhibitor 06 | | Descriptor: | 1,2-ETHANEDIOL, 8-cyclopropyl-N-[5-methyl-1-(oxan-4-yl)-1H-pyrazol-4-yl]quinazolin-2-amine, Serine/threonine-protein kinase Chk1 | | Authors: | Palte, R.L. | | Deposit date: | 2021-11-17 | | Release date: | 2022-01-12 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | Structure-Guided Discovery of Aminoquinazolines as Brain-Penetrant and Selective LRRK2 Inhibitors.
J.Med.Chem., 65, 2022
|
|
7SUJ
 | | Structure of CHK1 10-pt. mutant complex with LRRK2 inhibitor 24 | | Descriptor: | (3R,4R)-4-{4-[6-chloro-2-({1-[(1R)-2,2-difluorocyclopropyl]-5-methyl-1H-pyrazol-4-yl}amino)quinazolin-7-yl]piperidin-1-yl}-4-methyloxolan-3-ol, Serine/threonine-protein kinase Chk1 | | Authors: | Palte, R.L. | | Deposit date: | 2021-11-17 | | Release date: | 2022-01-12 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.299 Å) | | Cite: | Structure-Guided Discovery of Aminoquinazolines as Brain-Penetrant and Selective LRRK2 Inhibitors.
J.Med.Chem., 65, 2022
|
|
7SUH
 | | Structure of CHK1 10-pt. mutant complex with LRRK2 inhibitor 15 | | Descriptor: | 1-[5-chloro-4-({6-chloro-7-[1-(oxetan-3-yl)piperidin-4-yl]quinazolin-2-yl}amino)-1H-pyrazol-1-yl]-2-methylpropan-2-ol, Serine/threonine-protein kinase Chk1 | | Authors: | Palte, R.L. | | Deposit date: | 2021-11-17 | | Release date: | 2022-01-12 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.46 Å) | | Cite: | Structure-Guided Discovery of Aminoquinazolines as Brain-Penetrant and Selective LRRK2 Inhibitors.
J.Med.Chem., 65, 2022
|
|
7SUI
 | | Structure of CHK1 10-pt. mutant complex with LRRK2 inhibitor 22 | | Descriptor: | (3R,4R)-4-{(3S,4S)-4-[6-chloro-2-({5-chloro-1-[(1R)-2,2-difluorocyclopropyl]-1H-pyrazol-4-yl}amino)quinazolin-7-yl]-3-fluoropiperidin-1-yl}oxolan-3-ol, Serine/threonine-protein kinase Chk1 | | Authors: | Palte, R.L. | | Deposit date: | 2021-11-17 | | Release date: | 2022-01-12 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.119 Å) | | Cite: | Structure-Guided Discovery of Aminoquinazolines as Brain-Penetrant and Selective LRRK2 Inhibitors.
J.Med.Chem., 65, 2022
|
|
8CQL
 | | pVHL:EloB:EloC in complex with (2S,4R)-N-((S)-1-(5-Fluoro-2-methoxy-4-(4-methylthiazol-5-yl)phenyl)ethyl)-1-((S)-2-(1-fluorocyclopropane-1-carboxamido)-3,3-dimethylbutanoyl)-4-hydroxypyrrolidine-2-carboxamide (Compound 33) | | Descriptor: | (2~{S},4~{R})-1-[(2~{S})-2-[(1-fluoranylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-~{N}-[(1~{S})-1-[5-fluoranyl-2-methoxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Elongin-B, Elongin-C, ... | | Authors: | Casement, R, Phuong Vu, L, Ciulli, A, Gutschow, M. | | Deposit date: | 2023-03-06 | | Release date: | 2023-09-27 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.38 Å) | | Cite: | Expanding the Structural Diversity at the Phenylene Core of Ligands for the von Hippel-Lindau E3 Ubiquitin Ligase: Development of Highly Potent Hypoxia-Inducible Factor-1 alpha Stabilizers.
J.Med.Chem., 66, 2023
|
|
8CQK
 | | pVHL:EloB:EloC in complex with (2S,4R)-1-((S)-2-(1-Fluorocyclopropane-1-carboxamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-((S)-1-(2-methyl-4-(4-methylthiazol-5-yl)phenyl)ethyl)pyrrolidine-2-carboxamide (Compound 30) | | Descriptor: | (2~{S},4~{R})-1-[(2~{S})-2-[(1-fluoranylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-~{N}-[(1~{S})-1-[2-methyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Elongin-B, Elongin-C, ... | | Authors: | Casement, R, Phuong Vu, L, Ciulli, A, Gutschow, M. | | Deposit date: | 2023-03-06 | | Release date: | 2023-09-27 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.62 Å) | | Cite: | Expanding the Structural Diversity at the Phenylene Core of Ligands for the von Hippel-Lindau E3 Ubiquitin Ligase: Development of Highly Potent Hypoxia-Inducible Factor-1 alpha Stabilizers.
J.Med.Chem., 66, 2023
|
|
7SUG
 | | Structure of CHK1 10-pt. mutant complex with LRRK2 inhibitor 09 | | Descriptor: | 1,2-ETHANEDIOL, 1-(2-{[5-methyl-1-(oxan-4-yl)-1H-pyrazol-4-yl]amino}quinazolin-8-yl)cyclopropane-1-carbonitrile, Serine/threonine-protein kinase Chk1 | | Authors: | Palte, R.L. | | Deposit date: | 2021-11-17 | | Release date: | 2022-01-12 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | Structure-Guided Discovery of Aminoquinazolines as Brain-Penetrant and Selective LRRK2 Inhibitors.
J.Med.Chem., 65, 2022
|
|
8B56
 | | Crystal structure of SARS-CoV-2 main protease (MPro) in complex with the inhibitor GD-9 | | Descriptor: | (2~{S})-4-(2-chloranylethanoyl)-1-(3,4-dichlorophenyl)-~{N}-(thiophen-2-ylmethyl)piperazine-2-carboxamide, 3C-like proteinase nsp5, BROMIDE ION, ... | | Authors: | Straeter, N, Muller, C.E, Claff, T, Sylvester, K, Weisse, R, Gao, S, Song, L, Liu, X, Zhan, P. | | Deposit date: | 2022-09-21 | | Release date: | 2023-08-09 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.823 Å) | | Cite: | Discovery and Crystallographic Studies of Nonpeptidic Piperazine Derivatives as Covalent SARS-CoV-2 Main Protease Inhibitors.
J.Med.Chem., 65, 2022
|
|
6P2B
 | | Tethered PXR-LBD/SRC-1p bound to Garcinoic Acid | | Descriptor: | (2Z,6E,10E)-13-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydro-2H-1-benzopyran-2-yl]-2,6,10-trimethyltrideca-2,6,10-trienoic acid, DIMETHYL SULFOXIDE, Nuclear receptor subfamily 1 group I member 2 | | Authors: | Walton, W.G, Pellock, S.J, Redinbo, M.R. | | Deposit date: | 2019-05-21 | | Release date: | 2020-04-01 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Garcinoic Acid Is a Natural and Selective Agonist of Pregnane X Receptor.
J.Med.Chem., 63, 2020
|
|
4AX9
 | | Human thrombin complexed with Napsagatran, RO0466240 | | Descriptor: | 2-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxidanylidene-butanoyl] -cyclopropyl-amino]ethanoic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, HIRUDIN VARIANT-1, ... | | Authors: | Banner, D.W, D'Arcy, A, Winkler, F.K, Hilpert, K, Spinelli, S, Cambillau, C. | | Deposit date: | 2012-06-11 | | Release date: | 2012-06-20 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Design and Synthesis of Potent and Highly Selective Thrombin Inhibitors.
J.Med.Chem., 37, 1994
|
|
8R41
 | | Structure of CHI3L1 in complex with inhibitor 1 | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, BROMIDE ION, ... | | Authors: | Nowak, E, Napiorkowska-Gromadzka, A, Nowotny, M. | | Deposit date: | 2023-11-10 | | Release date: | 2024-03-13 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Structure-Based Discovery of High-Affinity Small Molecule Ligands and Development of Tool Probes to Study the Role of Chitinase-3-Like Protein 1.
J.Med.Chem., 67, 2024
|
|
8R4X
 | | Structure of Chitinase-3-like protein 1 in complex with inhibitor 30 | | Descriptor: | (2~{S},5~{S})-4-[1-(4-chloranylpyridin-2-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]-2-methyl-morpholine, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Nowak, E, Napiorkowska-Gromadzka, A, Nowotny, M. | | Deposit date: | 2023-11-14 | | Release date: | 2024-03-13 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | Structure-Based Discovery of High-Affinity Small Molecule Ligands and Development of Tool Probes to Study the Role of Chitinase-3-Like Protein 1.
J.Med.Chem., 67, 2024
|
|
8R42
 | | Structure of CHI3L1 in complex with inhibititor 2 | | Descriptor: | 1,2-ETHANEDIOL, 2-[4-[(2~{R})-2-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]piperidin-1-yl]pyridine, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Nowak, E, Napiorkowska-Gromadzka, A, Nowotny, M. | | Deposit date: | 2023-11-10 | | Release date: | 2024-03-13 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.32 Å) | | Cite: | Structure-Based Discovery of High-Affinity Small Molecule Ligands and Development of Tool Probes to Study the Role of Chitinase-3-Like Protein 1.
J.Med.Chem., 67, 2024
|
|
7O2F
 | | Crystal structure of the human METTL3-METTL14 complex bound to Compound 22 (UZH2) | | Descriptor: | 4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-bis(fluoranyl)phenyl]-9-[6-(methylamino)pyrimidin-4-yl]-1,4,9-triazaspiro[5.5]undecan-2-one, ACETATE ION, N6-adenosine-methyltransferase catalytic subunit, ... | | Authors: | Bedi, R.K, Dolbois, A, Caflisch, A. | | Deposit date: | 2021-03-30 | | Release date: | 2021-09-01 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | 1,4,9-Triazaspiro[5.5]undecan-2-one Derivatives as Potent and Selective METTL3 Inhibitors.
J.Med.Chem., 64, 2021
|
|
