7EKV
 
 | | Crystal Structure of human Pin1 complexed with a covalent inhibitor | | 分子名称: | 3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIOL, 8-(2-chloroacetyl)-4-((5-phenylfuran-2-yl)methyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one, Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | | 著者 | Liu, L, Li, J. | | 登録日 | 2021-04-06 | | 公開日 | 2022-02-16 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | | 主引用文献 | Computational and Structure-Based Development of High Potent Cell-Active Covalent Inhibitor Targeting the Peptidyl-Prolyl Isomerase NIMA-Interacting-1 (Pin1).
J.Med.Chem., 65, 2022
|
|
7EFJ
 | | Crystal Structure Analysis of human PIN1 | | 分子名称: | 3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIOL, 8-(2-chloroacetyl)-4-(furan-2-ylmethyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one, Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | | 著者 | Liu, L, Li, J. | | 登録日 | 2021-03-21 | | 公開日 | 2022-02-16 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (1.992 Å) | | 主引用文献 | Computational and Structure-Based Development of High Potent Cell-Active Covalent Inhibitor Targeting the Peptidyl-Prolyl Isomerase NIMA-Interacting-1 (Pin1).
J.Med.Chem., 65, 2022
|
|
5CG6
 | | Neutron crystal structure of human farnesyl pyrophosphate synthase in complex with risedronate and isopentenyl pyrophosphate | | 分子名称: | 1-HYDROXY-2-(3-PYRIDINYL)ETHYLIDENE BIS-PHOSPHONIC ACID, 3-METHYLBUT-3-ENYL TRIHYDROGEN DIPHOSPHATE, Farnesyl pyrophosphate synthase, ... | | 著者 | Yokoyama, T, Mizuguchi, M, Ostermann, A, Kusaka, K, Niimura, N, Schrader, T.E, Tanaka, I. | | 登録日 | 2015-07-09 | | 公開日 | 2015-10-14 | | 最終更新日 | 2024-04-03 | | 実験手法 | NEUTRON DIFFRACTION (1.7 Å), X-RAY DIFFRACTION | | 主引用文献 | Protonation State and Hydration of Bisphosphonate Bound to Farnesyl Pyrophosphate Synthase
J.Med.Chem., 58, 2015
|
|
3O87
 | | Crystal structure of AmpC beta-lactamase in complex with a sulfonamide boronic acid inhibitor | | 分子名称: | 4-({[(dihydroxyboranyl)methyl]sulfamoyl}methyl)benzoic acid, Beta-lactamase, PHOSPHATE ION | | 著者 | Eidam, O, Romagnoli, C, Karpiak, J, Shoichet, B.K. | | 登録日 | 2010-08-02 | | 公開日 | 2010-11-03 | | 最終更新日 | 2023-09-06 | | 実験手法 | X-RAY DIFFRACTION (1.78 Å) | | 主引用文献 | Design, Synthesis, Crystal Structures, and Antimicrobial Activity of Sulfonamide Boronic Acids as beta-Lactamase Inhibitors
J.Med.Chem., 53, 2010
|
|
7OFK
 | | Ligand complex of RORg LBD | | 分子名称: | (1~{R})-2-ethanoyl-~{N}-[4-[1,1,1,3,3,3-hexakis(fluoranyl)-2-oxidanyl-propan-2-yl]phenyl]-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide, DIMETHYL SULFOXIDE, Nuclear receptor ROR-gamma, ... | | 著者 | Xue, Y, Aagaard, A, Narjes, F. | | 登録日 | 2021-05-05 | | 公開日 | 2022-03-16 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.61 Å) | | 主引用文献 | AZD0284, a Potent, Selective, and Orally Bioavailable Inverse Agonist of Retinoic Acid Receptor-Related Orphan Receptor C2.
J.Med.Chem., 64, 2021
|
|
7NUE
 | | Crystal structure of mouse PRMT6 in complex with inhibitor EML736 | | 分子名称: | Protein arginine N-methyltransferase 6, methyl 6-[5-[[~{N}-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]carbamimidoyl]amino]pentylcarbamoylamino]-4-oxidanyl-naphthalene-2-carboxylate | | 著者 | Bonnefond, L, Cavarelli, J. | | 登録日 | 2021-03-11 | | 公開日 | 2022-03-23 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Turning Nonselective Inhibitors of Type I Protein Arginine Methyltransferases into Potent and Selective Inhibitors of Protein Arginine Methyltransferase 4 through a Deconstruction-Reconstruction and Fragment-Growing Approach.
J.Med.Chem., 65, 2022
|
|
7OFI
 | | Ligand complex of RORg LBD | | 分子名称: | (2~{R})-2-(4-ethylsulfonylphenyl)-~{N}-[4-[1,1,1,3,3,3-hexakis(fluoranyl)-2-oxidanyl-propan-2-yl]phenyl]-~{N}'-methyl-butanediamide, DIMETHYL SULFOXIDE, Nuclear receptor ROR-gamma, ... | | 著者 | Xue, Y, Aagaard, A, Narjes, F. | | 登録日 | 2021-05-05 | | 公開日 | 2022-03-16 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.953 Å) | | 主引用文献 | AZD0284, a Potent, Selective, and Orally Bioavailable Inverse Agonist of Retinoic Acid Receptor-Related Orphan Receptor C2.
J.Med.Chem., 64, 2021
|
|
7NUD
 | | Crystal structure of mouse PRMT6 in complex with inhibitor EML734 | | 分子名称: | Protein arginine N-methyltransferase 6, methyl 6-[3-[[~{N}-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]carbamimidoyl]amino]propylcarbamoylamino]-4-oxidanyl-naphthalene-2-carboxylate | | 著者 | Bonnefond, L, Cavarelli, J. | | 登録日 | 2021-03-11 | | 公開日 | 2022-03-23 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | | 主引用文献 | Turning Nonselective Inhibitors of Type I Protein Arginine Methyltransferases into Potent and Selective Inhibitors of Protein Arginine Methyltransferase 4 through a Deconstruction-Reconstruction and Fragment-Growing Approach.
J.Med.Chem., 65, 2022
|
|
7A16
 | |
3O88
 | | Crystal structure of AmpC beta-lactamase in complex with a sulfonamide boronic acid inhibitor | | 分子名称: | 3-[(2R)-2-[(benzylsulfonyl)amino]-2-(dihydroxyboranyl)ethyl]benzoic acid, Beta-lactamase, PHOSPHATE ION | | 著者 | Eidam, O, Romagnoli, C, Karpiak, J, Shoichet, B.K. | | 登録日 | 2010-08-02 | | 公開日 | 2010-11-03 | | 最終更新日 | 2023-09-06 | | 実験手法 | X-RAY DIFFRACTION (1.64 Å) | | 主引用文献 | Design, Synthesis, Crystal Structures, and Antimicrobial Activity of Sulfonamide Boronic Acids as beta-Lactamase Inhibitors
J.Med.Chem., 53, 2010
|
|
7ERK
 | | Crystal structure of V30M-TTR in complex with dasatinib | | 分子名称: | N-(2-CHLORO-6-METHYLPHENYL)-2-({6-[4-(2-HYDROXYETHYL)PIPERAZIN-1-YL]-2-METHYLPYRIMIDIN-4-YL}AMINO)-1,3-THIAZOLE-5-CARBOXAMIDE, Transthyretin | | 著者 | Yokoyama, T, Kashihara, M, Mizuguchi, M. | | 登録日 | 2021-05-06 | | 公開日 | 2021-11-24 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (1.703 Å) | | 主引用文献 | Repositioning of the Anthelmintic Drugs Bithionol and Triclabendazole as Transthyretin Amyloidogenesis Inhibitors.
J.Med.Chem., 64, 2021
|
|
6J3O
 | | Crystal structure of the human PCAF bromodomain in complex with compound 12 | | 分子名称: | 3-methyl-2-[[(3~{R})-1-methylpiperidin-3-yl]amino]-5~{H}-pyrrolo[3,2-d]pyrimidin-4-one, Histone acetyltransferase KAT2B | | 著者 | Huang, L.Y, Li, H, Li, L.L, Niu, L, Seupel, R, Wu, C.Y, Li, G.B, Yu, Y.M, Brennan, P.E, Yang, S.Y. | | 登録日 | 2019-01-05 | | 公開日 | 2019-05-01 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (2.11 Å) | | 主引用文献 | Discovery of Pyrrolo[3,2- d]pyrimidin-4-one Derivatives as a New Class of Potent and Cell-Active Inhibitors of P300/CBP-Associated Factor Bromodomain.
J.Med.Chem., 62, 2019
|
|
7ERH
 | | Crystal structure of WT-TTR in complex with bithionol | | 分子名称: | 2,2'-sulfanediylbis(4,6-dichlorophenol), CALCIUM ION, Transthyretin | | 著者 | Yokoyama, T, Kashihara, M, Mizuguchi, M. | | 登録日 | 2021-05-06 | | 公開日 | 2021-11-24 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | | 主引用文献 | Repositioning of the Anthelmintic Drugs Bithionol and Triclabendazole as Transthyretin Amyloidogenesis Inhibitors.
J.Med.Chem., 64, 2021
|
|
7A15
 | |
7ERJ
 | |
7ERI
 | |
7F0M
 | | Crystal Structure of human Pin1 complexed with a potent covalent inhibitor | | 分子名称: | 3,6,9,12,15,18-HEXAOXAICOSANE-1,20-DIOL, 8-(2-chloranylethanoyl)-4-[(5-naphthalen-1-ylfuran-2-yl)methyl]-1-thia-4,8-diazaspiro[4.5]decan-3-one, Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | | 著者 | Liu, L, Li, J. | | 登録日 | 2021-06-05 | | 公開日 | 2022-02-16 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Computational and Structure-Based Development of High Potent Cell-Active Covalent Inhibitor Targeting the Peptidyl-Prolyl Isomerase NIMA-Interacting-1 (Pin1).
J.Med.Chem., 65, 2022
|
|
7S19
 | |
7S18
 | | Crystal structure of cruzain with gallinamide analog from 2-biaryl series | | 分子名称: | Cruzipain, N,N-dimethyl-L-valyl-L-leucyl-N-[(3S)-6-{(2S)-2-[([1,1'-biphenyl]-4-yl)methyl]-3-methoxy-5-oxo-2,5-dihydro-1H-pyrrol-1-yl}-6-oxo-1-phenylhexan-3-yl]-L-leucinamide | | 著者 | Sharma, V, Podust, L.M. | | 登録日 | 2021-09-01 | | 公開日 | 2022-03-02 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.14 Å) | | 主引用文献 | Intramolecular Interactions Enhance the Potency of Gallinamide A Analogues against Trypanosoma cruzi .
J.Med.Chem., 65, 2022
|
|
7U3G
 | | GID4 in complex with compound 67 | | 分子名称: | (1R)-1-phenyl-1,2,3,4-tetrahydroisoquinolin-5-amine, Glucose-induced degradation protein 4 homolog | | 著者 | Chana, C.K, Sicheri, F. | | 登録日 | 2022-02-27 | | 公開日 | 2022-10-05 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.244 Å) | | 主引用文献 | Discovery and Structural Characterization of Small Molecule Binders of the Human CTLH E3 Ligase Subunit GID4.
J.Med.Chem., 65, 2022
|
|
7U3K
 | | GID4 in complex with compound 89 | | 分子名称: | GLYCEROL, Glucose-induced degradation protein 4 homolog, N-butylglycyl-4-tert-butyl-D-phenylalanyl-3-methoxy-N-methyl-L-phenylalaninamide | | 著者 | Chana, C.K, Sicheri, F. | | 登録日 | 2022-02-27 | | 公開日 | 2022-10-05 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.198 Å) | | 主引用文献 | Discovery and Structural Characterization of Small Molecule Binders of the Human CTLH E3 Ligase Subunit GID4.
J.Med.Chem., 65, 2022
|
|
6TE5
 | | Crystal structure of human Aldehyde dehydrogenase 1A3 in complex with LQ43 inhibitor compound | | 分子名称: | 6-(3,5-dimethoxyphenyl)-2-(4-methoxyphenyl)imidazo[1,2-a]pyridine, Aldehyde dehydrogenase family 1 member A3, GLYCEROL, ... | | 著者 | Gelardi, E.L.M, Garavaglia, S. | | 登録日 | 2019-11-11 | | 公開日 | 2020-11-18 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (3.25 Å) | | 主引用文献 | Imidazo[1,2- a ]pyridine Derivatives as Aldehyde Dehydrogenase Inhibitors: Novel Chemotypes to Target Glioblastoma Stem Cells.
J.Med.Chem., 63, 2020
|
|
4WHH
 | |
7U3I
 | | GID4 in complex with compound 16 | | 分子名称: | 3-{[(5S)-5-methyl-4,5-dihydro-1,3-thiazol-2-yl]amino}phenol, GLYCEROL, Glucose-induced degradation protein 4 homolog | | 著者 | Chana, C.K, Sicheri, F. | | 登録日 | 2022-02-27 | | 公開日 | 2022-10-05 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.991 Å) | | 主引用文献 | Discovery and Structural Characterization of Small Molecule Binders of the Human CTLH E3 Ligase Subunit GID4.
J.Med.Chem., 65, 2022
|
|
7U3J
 | | GID4 in complex with compound 88 | | 分子名称: | (2S)-2-{[(2S)-2-({N-[(2,4-dimethoxyphenyl)methyl]glycyl}amino)-2-(thiophen-2-yl)acetyl]amino}-N-methyl-4-phenylbutanamide, GLYCEROL, Glucose-induced degradation protein 4 homolog | | 著者 | Chana, C.K, Sicheri, F. | | 登録日 | 2022-02-27 | | 公開日 | 2022-10-05 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.642 Å) | | 主引用文献 | Discovery and Structural Characterization of Small Molecule Binders of the Human CTLH E3 Ligase Subunit GID4.
J.Med.Chem., 65, 2022
|
|
