7OER
 
 | | C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH N-(2,2-diphenylethyl)-1,5-dimethyl-N-(2-(methylamino)-2-oxoethyl)-6-oxo-1,6-dihydropyridine-3-carboxamide | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 2, N-(2,2-diphenylethyl)-1,5-dimethyl-N-[2-(methylamino)-2-oxidanylidene-ethyl]-6-oxidanylidene-pyridine-3-carboxamide | | Authors: | Chung, C. | | Deposit date: | 2021-05-03 | | Release date: | 2021-07-21 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.602 Å) | | Cite: | Discovery of a Highly Selective BET BD2 Inhibitor from a DNA-Encoded Library Technology Screening Hit.
J.Med.Chem., 64, 2021
|
|
7U69
 | |
7U3M
 | |
7U6A
 | |
7U6B
 | |
4OON
 | | Crystal structure of PBP1a in complex with compound 17 ((4Z,8S,11E,14S)-5-(2-amino-1,3-thiazol-4-yl)-14-(5,6-dihydroxy-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-8-formyl-2-methyl-6-oxo-3,10-dioxa-4,7,11-triazatetradeca-4,11-diene-2,12,14-tricarboxylic acid) | | Descriptor: | (4Z,8S,11E,14S)-5-(2-amino-1,3-thiazol-4-yl)-14-(5,6-dihydroxy-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-8-formyl-2-methyl-6-oxo-3,10-dioxa-4,7,11-triazatetradeca-4,11-diene-2,12,14-tricarboxylic acid, Penicillin-binding protein 1A | | Authors: | Han, S, Caspers, N, Knafels, J.D. | | Deposit date: | 2014-02-03 | | Release date: | 2014-05-07 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Siderophore receptor-mediated uptake of lactivicin analogues in gram-negative bacteria.
J.Med.Chem., 57, 2014
|
|
7FHT
 | | Crystal structure of DYRK1A in complex with RD0448 | | Descriptor: | (5~{Z})-5-[(3-ethynyl-4-methoxy-phenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one, Dual specificity tyrosine-phosphorylation-regulated kinase 1A | | Authors: | Kikuchi, M, Sumida, Y, Hosoya, T, Kii, I, Umehara, T. | | Deposit date: | 2021-07-30 | | Release date: | 2022-03-23 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.68 Å) | | Cite: | Structure-activity relationship for the folding intermediate-selective inhibition of DYRK1A.
Eur.J.Med.Chem., 227, 2022
|
|
7FHS
 | | Crystal structure of DYRK1A in complex with RD0392 | | Descriptor: | (5~{Z})-5-[(3-ethoxy-4-oxidanyl-phenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one, Dual specificity tyrosine-phosphorylation-regulated kinase 1A, GLYCEROL | | Authors: | Kikuchi, M, Sumida, T, Hosoya, T, Kii, I, Umehara, T. | | Deposit date: | 2021-07-30 | | Release date: | 2022-03-23 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.42 Å) | | Cite: | Structure-activity relationship for the folding intermediate-selective inhibition of DYRK1A.
Eur.J.Med.Chem., 227, 2022
|
|
5I9I
 | | Crystal structure of LP_PLA2 in complex with Darapladib | | Descriptor: | N-[2-(diethylamino)ethyl]-2-{2-[(4-fluorobenzyl)sulfanyl]-4-oxo-4,5,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-1-yl}-N-{[ 4'-(trifluoromethyl)biphenyl-4-yl]methyl}acetamide, Platelet-activating factor acetylhydrolase, SULFATE ION | | Authors: | Liu, Q.F, Xu, Y.C. | | Deposit date: | 2016-02-20 | | Release date: | 2016-06-15 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Structural and Thermodynamic Characterization of Protein-Ligand Interactions Formed between Lipoprotein-Associated Phospholipase A2 and Inhibitors
J.Med.Chem., 59, 2016
|
|
3ZIM
 | | Discovery of a potent and isoform-selective targeted covalent inhibitor of the lipid kinase PI3Kalpha | | Descriptor: | 1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-yl-thieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-6-methyl-hept-5-ene-1,4- dione, PHOSPHATIDYLINOSITOL 4,5-BISPHOSPHATE 3-KINASE CATALYTIC SUBUNIT ALPHA ISOFORM | | Authors: | Nacht, M, Qiao, L, Sheets, M.P, Martin, T.S, Labenski, M, Mazdiyasni, H, Karp, R, Zhu, Z, Chaturvedi, P, Bhavsar, D, Niu, D, Westlin, W, Petter, R.C, Medikonda, A.P, Jestel, A, Blaesse, M, Singh, J. | | Deposit date: | 2013-01-09 | | Release date: | 2013-02-13 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | Discovery of a Potent and Isoform-Selective Targeted Covalent Inhibitor of the Lipid Kinase Pi3Kalpha
J.Med.Chem., 56, 2013
|
|
4GVU
 | | Lyngbyastatin 7-Porcine Pancreatic Elastase Co-crystal Structure | | Descriptor: | CALCIUM ION, Chymotrypsin-like elastase family member 1, Lyngbyastatin 7, ... | | Authors: | Salvador, L.A, Taori, K, Biggs, J.S, Jakoncic, J, Ostrov, D, Paul, V.J, Luesch, H. | | Deposit date: | 2012-08-31 | | Release date: | 2013-02-06 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Potent elastase inhibitors from cyanobacteria: structural basis and mechanisms mediating cytoprotective and anti-inflammatory effects in bronchial epithelial cells.
J.Med.Chem., 56, 2013
|
|
2ZMI
 | | Crystal Structure of Rat Vitamin D Receptor Bound to Adamantyl Vitamin D Analogs: Structural Basis for Vitamin D Receptor Antagonism and/or Partial Agonism | | Descriptor: | (1R,3R,7E,17beta)-17-{(1S,2E,5R)-5-hydroxy-1-methyl-5-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]pent-2-en-1-yl}-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol, 1,2-ETHANEDIOL, FORMIC ACID, ... | | Authors: | Nakabayashi, M, Yamada, S, Tanaka, T, Igarashi, M, Yoshimoto, N, Ikura, T, Ito, N, Makishima, M, Tokiwa, H, DeLuca, H.F, Shimizu, M. | | Deposit date: | 2008-04-19 | | Release date: | 2008-09-02 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Crystal structures of rat vitamin d receptor bound to adamantyl vitamin d analogs: structural basis for vitamin d receptor antagonism and partial agonism
J.Med.Chem., 51, 2008
|
|
2ZMH
 | | Crystal Structure of Rat Vitamin D Receptor Bound to Adamantyl Vitamin D Analogs: Structural Basis for Vitamin D Receptor Antagonism and/or Partial Agonism | | Descriptor: | (1R,3R,7E,17beta)-17-{(1R,2E,4R)-4-hydroxy-1-methyl-4-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]but-2-en-1-yl}-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol, Mediator of RNA polymerase II transcription subunit 1, Vitamin D3 receptor | | Authors: | Nakabayashi, M, Yamada, S, Tanaka, T, Igarashi, M, Yoshimoto, N, Ikura, T, Ito, N, Makishima, M, Tokiwa, H, DeLuca, H.F, Shimizu, M. | | Deposit date: | 2008-04-18 | | Release date: | 2008-09-02 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Crystal structures of rat vitamin d receptor bound to adamantyl vitamin d analogs: structural basis for vitamin d receptor antagonism and partial agonism
J.Med.Chem., 51, 2008
|
|
2ZMJ
 | | Crystal Structure of Rat Vitamin D Receptor Bound to Adamantyl Vitamin D Analogs: Structural Basis for Vitamin D Receptor Antagonism and/or Partial Agonism | | Descriptor: | (1R,3R,7E,17beta)-17-{(1S,2E,5R)-5-hydroxy-1-methyl-6-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]hex-2-en-1-yl}-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol, Mediator of RNA polymerase II transcription subunit 1, Vitamin D3 receptor | | Authors: | Nakabayashi, M, Yamada, S, Tanaka, T, Igarashi, M, Yoshimoto, N, Ikura, T, Ito, N, Makishima, M, Tokiwa, H, DeLuca, H.F, Shimizu, M. | | Deposit date: | 2008-04-19 | | Release date: | 2008-09-02 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Crystal structures of rat vitamin d receptor bound to adamantyl vitamin d analogs: structural basis for vitamin d receptor antagonism and partial agonism
J.Med.Chem., 51, 2008
|
|
4HCU
 | | Crystal structure of ITK in complext with compound 40 | | Descriptor: | 3-{4-amino-1-[(3R)-1-propanoylpiperidin-3-yl]-1H-pyrazolo[3,4-d]pyrimidin-3-yl}-N-[4-(propan-2-yl)phenyl]benzamide, Tyrosine-protein kinase ITK/TSK | | Authors: | Han, S, Caspers, N. | | Deposit date: | 2012-10-01 | | Release date: | 2012-11-14 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.43 Å) | | Cite: | Covalent inhibitors of interleukin-2 inducible T cell kinase (itk) with nanomolar potency in a whole-blood assay.
J.Med.Chem., 55, 2012
|
|
4HCV
 | | Crystal structure of ITK in complex with compound 53 | | Descriptor: | 3-{4-amino-1-[(3S)-1-propanoylpiperidin-3-yl]-1H-pyrazolo[3,4-d]pyrimidin-3-yl}-N-[4-(propan-2-yl)phenyl]benzamide, Tyrosine-protein kinase ITK/TSK | | Authors: | Han, S, Caspers, N. | | Deposit date: | 2012-10-01 | | Release date: | 2012-11-14 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | Covalent inhibitors of interleukin-2 inducible T cell kinase (itk) with nanomolar potency in a whole-blood assay.
J.Med.Chem., 55, 2012
|
|
5OGP
 | | Metalacarborane inhibitors of Carbonic Anhydrase IX | | Descriptor: | Carbonic anhydrase 2, ZINC ION, cobaltcarborane | | Authors: | Brynda, J, Rezacova, P, Pospisilova, K, Kugler, M, Gruner, B, Sicha, V. | | Deposit date: | 2017-07-13 | | Release date: | 2018-08-01 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Metallacarborane Sulfamides: Unconventional, Specific, and Highly Selective Inhibitors of Carbonic Anhydrase IX.
J.Med.Chem., 2019
|
|
5OGN
 | | Metalacarborane inhibitors of Carbonic Anhydrase IX | | Descriptor: | Carbonic anhydrase 2, ZINC ION, cobaltcarborane | | Authors: | Brynda, J, Rezacova, P, Pospisilova, K, Kugler, M, Gruner, B, Sicha, V. | | Deposit date: | 2017-07-13 | | Release date: | 2018-08-01 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Metallacarborane Sulfamides: Unconventional, Specific, and Highly Selective Inhibitors of Carbonic Anhydrase IX.
J.Med.Chem., 2019
|
|
4WVS
 | | Crystal structure of XIAP-BIR2 domain complexed with (S)-3-(4-methoxyphenyl)-2-((S)-2-((S)-1-((S)-2-((S)-2-(methylamino)propanamido)pent-4-ynoyl)pyrrolidine-2-carboxamido)-3-phenylpropanamido)propanoic acid | | Descriptor: | 3,11-DIFLUORO-6,8,13-TRIMETHYL-8H-QUINO[4,3,2-KL]ACRIDIN-13-IUM, E3 ubiquitin-protein ligase XIAP, GLYCEROL, ... | | Authors: | Pokross, M.E. | | Deposit date: | 2014-11-07 | | Release date: | 2015-05-06 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.09 Å) | | Cite: | The Discovery of Macrocyclic XIAP Antagonists from a DNA-Programmed Chemistry Library, and Their Optimization To Give Lead Compounds with in Vivo Antitumor Activity.
J.Med.Chem., 58, 2015
|
|
8GXQ
 | | PIC-Mediator in complex with +1 nucleosome (T40N) in MH-binding state | | Descriptor: | CDK-activating kinase assembly factor MAT1, Cyclin-H, Cyclin-dependent kinase 7, ... | | Authors: | Chen, X, Wang, X, Liu, W, Ren, Y, Qu, X, Li, J, Yin, X, Xu, Y. | | Deposit date: | 2022-09-21 | | Release date: | 2022-11-02 | | Method: | ELECTRON MICROSCOPY (5.04 Å) | | Cite: | Structures of +1 nucleosome-bound PIC-Mediator complex.
Science, 378, 2022
|
|
8GXS
 | | PIC-Mediator in complex with +1 nucleosome (T40N) in H-binding state | | Descriptor: | CDK-activating kinase assembly factor MAT1, Cyclin-H, Cyclin-dependent kinase 7, ... | | Authors: | Chen, X, Wang, X, Liu, W, Ren, Y, Qu, X, Li, J, Yin, X. | | Deposit date: | 2022-09-21 | | Release date: | 2022-11-02 | | Method: | ELECTRON MICROSCOPY (4.16 Å) | | Cite: | Structures of +1 nucleosome-bound PIC-Mediator complex.
Science, 378, 2022
|
|
4OOL
 | | Crystal structure of PBP3 in complex with compound 14 ((2E)-2-({[(2S)-2-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(1,5-dihydroxy-4-oxo-1,4-dihydropyridin-2-yl)methoxy]imino}acetyl]amino}-3-oxopropyl]oxy}imino)pentanedioic acid) | | Descriptor: | (2E)-2-({[(2S)-2-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(1,5-dihydroxy-4-oxo-1,4-dihydropyridin-2-yl)methoxy]imino}acetyl]amino}-3-oxopropyl]oxy}imino)pentanedioic acid, Cell division protein FtsI [Peptidoglycan synthetase] | | Authors: | Han, S, Caspers, N, Knafels, J.D. | | Deposit date: | 2014-02-03 | | Release date: | 2014-05-07 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Siderophore receptor-mediated uptake of lactivicin analogues in gram-negative bacteria.
J.Med.Chem., 57, 2014
|
|
4OOM
 | | Crystal structure of PBP3 in complex with BAL30072 ((2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(1,5-dihydroxy-4-oxo-1,4-dihydropyridin-2-yl)methoxy]imino}-N-{(2S)-1-hydroxy-3-methyl-3-[(sulfooxy)amino]butan-2-yl}ethanamide) | | Descriptor: | (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(1,5-dihydroxy-4-oxo-1,4-dihydropyridin-2-yl)methoxy]imino}-N-{(2S)-1-hydroxy-3-methyl-3-[(sulfooxy)amino]butan-2-yl}ethanamide, Cell division protein FtsI [Peptidoglycan synthetase] | | Authors: | Han, S, Caspers, N, Knafels, J.D. | | Deposit date: | 2014-02-03 | | Release date: | 2014-05-07 | | Last modified: | 2014-05-21 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Siderophore receptor-mediated uptake of lactivicin analogues in gram-negative bacteria.
J.Med.Chem., 57, 2014
|
|
7DY7
 | | Discovery of Novel Small-molecule Inhibitors of PD-1/PD-L1 Axis that Promotes PD-L1 Internalization and Degradation | | Descriptor: | 2-[[3-[[5-(2-methyl-3-phenyl-phenyl)-1,3,4-oxadiazol-2-yl]amino]phenyl]methylamino]ethanol, Programmed cell death 1 ligand 1 | | Authors: | Cheng, Y, Wang, T.Y, Lu, M.L, Jiang, S, Xiao, Y.B. | | Deposit date: | 2021-01-20 | | Release date: | 2022-01-26 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.42 Å) | | Cite: | Discovery of Small-Molecule Inhibitors of the PD-1/PD-L1 Axis That Promote PD-L1 Internalization and Degradation.
J.Med.Chem., 65, 2022
|
|
4HF4
 | |
