7QGO
 
 | | Human CD73 (ecto 5'-nucleotidase) in complex with MRS4602 (a 3-methyl-CMPCP derivative, compound 21 in paper) in the closed state (crystal form III) | | 分子名称: | 5'-nucleotidase, ZINC ION, [[(2~{R},3~{S},4~{R},5~{R})-5-[(4~{E})-4-[(4-methoxycarbonylphenyl)methoxyimino]-3-methyl-2-oxidanylidene-pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]methylphosphonic acid | | 著者 | Strater, N. | | 登録日 | 2021-12-09 | | 公開日 | 2022-02-16 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (2.206 Å) | | 主引用文献 | Structure-Activity Relationship of 3-Methylcytidine-5'-alpha , beta-methylenediphosphates as CD73 Inhibitors.
J.Med.Chem., 65, 2022
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7QGA
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7UIC
 | | Mediator-PIC Early (Tail A) | | 分子名称: | Mediator of RNA polymerase II transcription subunit 14, Mediator of RNA polymerase II transcription subunit 15, Mediator of RNA polymerase II transcription subunit 16, ... | | 著者 | Gorbea Colon, J.J, Chen, S.-F, Tsai, K.L, Murakami, K. | | 登録日 | 2022-03-29 | | 公開日 | 2023-02-15 | | 最終更新日 | 2024-06-12 | | 実験手法 | ELECTRON MICROSCOPY (3.7 Å) | | 主引用文献 | Structural basis of a transcription pre-initiation complex on a divergent promoter.
Mol.Cell, 83, 2023
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7UIL
 | | Mediator-PIC Early (Tail A/B Dimer) | | 分子名称: | Mediator of RNA polymerase II transcription subunit 1, Mediator of RNA polymerase II transcription subunit 14, Mediator of RNA polymerase II transcription subunit 15, ... | | 著者 | Gorbea Colon, J.J, Chen, S.-F, Tsai, K.L, Murakami, K. | | 登録日 | 2022-03-29 | | 公開日 | 2023-02-15 | | 最終更新日 | 2024-06-12 | | 実験手法 | ELECTRON MICROSCOPY (4.3 Å) | | 主引用文献 | Structural basis of a transcription pre-initiation complex on a divergent promoter.
Mol.Cell, 83, 2023
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7R75
 | | Structure of human SHP2 in complex with compound 16 | | 分子名称: | 6-(4-amino-4-methylpiperidin-1-yl)-3-(3-chlorophenyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one, Tyrosine-protein phosphatase non-receptor type 11 | | 著者 | Leonard, P.G, Cross, J. | | 登録日 | 2021-06-24 | | 公開日 | 2021-10-27 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.83 Å) | | 主引用文献 | Discovery of 6-[(3 S ,4 S )-4-Amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichlorophenyl)-2-methyl-3,4-dihydropyrimidin-4-one (IACS-15414), a Potent and Orally Bioavailable SHP2 Inhibitor.
J.Med.Chem., 64, 2021
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7R7D
 | | Structure of human SHP2 in complex with compound 22 | | 分子名称: | 4-[6-(4-amino-4-methylpiperidin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-3-yl]-3-chloro-N-methylpyridin-2-amine, TETRAETHYLENE GLYCOL, Tyrosine-protein phosphatase non-receptor type 11 | | 著者 | Leonard, P.G, Cross, J. | | 登録日 | 2021-06-24 | | 公開日 | 2021-10-27 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | | 主引用文献 | Discovery of 6-[(3 S ,4 S )-4-Amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichlorophenyl)-2-methyl-3,4-dihydropyrimidin-4-one (IACS-15414), a Potent and Orally Bioavailable SHP2 Inhibitor.
J.Med.Chem., 64, 2021
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7R7L
 | | Structure of human SHP2 in complex with compound 30 | | 分子名称: | 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichlorophenyl)-2-methylpyrimidin-4(3H)-one, Tyrosine-protein phosphatase non-receptor type 11 | | 著者 | Leonard, P.G, Cross, J. | | 登録日 | 2021-06-24 | | 公開日 | 2021-10-27 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (3 Å) | | 主引用文献 | Discovery of 6-[(3 S ,4 S )-4-Amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichlorophenyl)-2-methyl-3,4-dihydropyrimidin-4-one (IACS-15414), a Potent and Orally Bioavailable SHP2 Inhibitor.
J.Med.Chem., 64, 2021
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7R7I
 | | Structure of human SHP2 in complex with compound 27 | | 分子名称: | Tyrosine-protein phosphatase non-receptor type 11, [3-(4-amino-4-methylpiperidin-1-yl)-6-(2,3-dichlorophenyl)-5-methylpyrazin-2-yl]methanol | | 著者 | Leonard, P.G, Cross, J. | | 登録日 | 2021-06-24 | | 公開日 | 2021-10-27 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.85 Å) | | 主引用文献 | Discovery of 6-[(3 S ,4 S )-4-Amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichlorophenyl)-2-methyl-3,4-dihydropyrimidin-4-one (IACS-15414), a Potent and Orally Bioavailable SHP2 Inhibitor.
J.Med.Chem., 64, 2021
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8RX9
 | | LTA4 hydrolase in complex with compound3 | | 分子名称: | 1-[[5-[5-(1~{H}-pyrazol-5-yl)pyridin-2-yl]oxypyridin-2-yl]methyl]piperidin-4-ol, ACETATE ION, IMIDAZOLE, ... | | 著者 | Srinivas, H. | | 登録日 | 2024-02-06 | | 公開日 | 2024-03-20 | | 最終更新日 | 2024-04-10 | | 実験手法 | X-RAY DIFFRACTION (2.9 Å) | | 主引用文献 | Structure-Guided Elaboration of a Fragment-Like Hit into an Orally Efficacious Leukotriene A4 Hydrolase Inhibitor.
J.Med.Chem., 67, 2024
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8RX3
 | | LTA4 hydrolase in complex with CTX-4430 | | 分子名称: | 4-[[(1~{S},4~{S})-5-[[4-[4-(1,3-oxazol-2-yl)phenoxy]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzoic acid, ACETATE ION, IMIDAZOLE, ... | | 著者 | Srinivas, H. | | 登録日 | 2024-02-06 | | 公開日 | 2024-03-20 | | 最終更新日 | 2024-04-10 | | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | | 主引用文献 | Structure-Guided Elaboration of a Fragment-Like Hit into an Orally Efficacious Leukotriene A4 Hydrolase Inhibitor.
J.Med.Chem., 67, 2024
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8RX7
 | | LTA4 hydrolase in complex with compound2 | | 分子名称: | 5-(4-phenoxyphenyl)-1~{H}-imidazole, ACETATE ION, IMIDAZOLE, ... | | 著者 | Srinivas, H. | | 登録日 | 2024-02-06 | | 公開日 | 2024-03-20 | | 最終更新日 | 2024-04-10 | | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | | 主引用文献 | Structure-Guided Elaboration of a Fragment-Like Hit into an Orally Efficacious Leukotriene A4 Hydrolase Inhibitor.
J.Med.Chem., 67, 2024
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8BOE
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7N66
 | | BACE-1 in complex with ligand 12 | | 分子名称: | Beta-secretase 1, DIMETHYL SULFOXIDE, GLYCEROL, ... | | 著者 | Shaffer, P.L. | | 登録日 | 2021-06-07 | | 公開日 | 2021-10-06 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | JNJ-67569762, A 2-Aminotetrahydropyridine-Based Selective BACE1 Inhibitor Targeting the S3 Pocket: From Discovery to Clinical Candidate.
J.Med.Chem., 64, 2021
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8CR0
 | | Crystal structure of human carbonic anhydrase II in complex with a triazolyl benzoxaborole inhibitor | | 分子名称: | 1-[1,1-bis(oxidanyl)-3~{H}-2,1$l^{4}-benzoxaborol-6-yl]-4-[(4-fluoranylphenoxy)methyl]-1,2,3-triazole, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ... | | 著者 | Alterio, V, De Simone, G, Esposito, D. | | 登録日 | 2023-03-07 | | 公開日 | 2023-06-21 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (1.22 Å) | | 主引用文献 | 6-Substituted Triazolyl Benzoxaboroles as Selective Carbonic Anhydrase Inhibitors: In Silico Design, Synthesis, and X-ray Crystallography.
J.Med.Chem., 66, 2023
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6RTN
 | | Crystal structure of OXA-10 with VNRX-5133 | | 分子名称: | (3~{R})-3-[2-[4-(2-azanylethylamino)cyclohexyl]ethanoylamino]-2-oxidanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid, Beta-lactamase OXA-10, CHLORIDE ION | | 著者 | Brem, J, Schofield, C. | | 登録日 | 2019-05-24 | | 公開日 | 2019-09-11 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (2.17 Å) | | 主引用文献 | Bicyclic Boronate VNRX-5133 Inhibits Metallo- and Serine-beta-Lactamases.
J.Med.Chem., 62, 2019
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4TTH
 | | Crystal structure of a CDK6/Vcyclin complex with inhibitor bound | | 分子名称: | 9-cyclopentyl-N-(5-piperazin-1-ylpyridin-2-yl)pyrido[4,5]pyrrolo[1,2-d]pyrimidin-2-amine, Cyclin homolog, Cyclin-dependent kinase 6 | | 著者 | Piper, D.E, Walker, N, Wang, Z. | | 登録日 | 2014-06-20 | | 公開日 | 2014-08-06 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (2.9 Å) | | 主引用文献 | Discovery of AMG 925, a FLT3 and CDK4 dual kinase inhibitor with preferential affinity for the activated state of FLT3.
J.Med.Chem., 57, 2014
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8ETR
 | | CryoEM Structure of NLRP3 NACHT domain in complex with G2394 | | 分子名称: | (6S,8R)-N-[(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoyl]-6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-sulfonamide, ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | | 著者 | Murray, J.M, Johnson, M.C. | | 登録日 | 2022-10-17 | | 公開日 | 2022-11-02 | | 最終更新日 | 2024-06-19 | | 実験手法 | ELECTRON MICROSCOPY (3.5 Å) | | 主引用文献 | Overcoming Preclinical Safety Obstacles to Discover ( S )- N -((1,2,3,5,6,7-Hexahydro- s -indacen-4-yl)carbamoyl)-6-(methylamino)-6,7-dihydro-5 H -pyrazolo[5,1- b ][1,3]oxazine-3-sulfonamide (GDC-2394): A Potent and Selective NLRP3 Inhibitor.
J.Med.Chem., 65, 2022
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8PP0
 | | Crystal structure of Retinoic Acid Receptor alpha (RXRA) in complexed with JP147 | | 分子名称: | 3-[4-[2,3-dihydro-1H-inden-4-yl(methyl)amino]-6-(trifluoromethyl)pyrimidin-2-yl]oxypropanoic acid, Nuclear receptor coactivator 2, Retinoic acid receptor RXR-alpha | | 著者 | Chaikuad, A, Pollinger, J, Merk, D, Knapp, S, Structural Genomics Consortium (SGC) | | 登録日 | 2023-07-05 | | 公開日 | 2024-02-07 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Structure-Guided Design of a Highly Potent Partial RXR Agonist with Superior Physicochemical Properties.
J.Med.Chem., 67, 2024
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8OWZ
 | | Crystal structure of human Sirt2 in complex with a triazole-based SirReal | | 分子名称: | (R,R)-2,3-BUTANEDIOL, 1,2-ETHANEDIOL, 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-[[3-[[1-(2-methoxyethyl)-1,2,3-triazol-4-yl]methoxy]phenyl]methyl]-1,3-thiazol-2-yl]ethanamide, ... | | 著者 | Friedrich, F, Zhang, L, Schiedel, M, Einsle, O, Jung, M. | | 登録日 | 2023-04-28 | | 公開日 | 2023-11-15 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | | 主引用文献 | Development of First-in-Class Dual Sirt2/HDAC6 Inhibitors as Molecular Tools for Dual Inhibition of Tubulin Deacetylation.
J.Med.Chem., 66, 2023
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8SF8
 | | Structure of bovine PKA bound to (R)-N-(4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl)-2-amino-4-methylpentanamide | | 分子名称: | N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]-D-leucinamide, cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha | | 著者 | Coker, J.A, Arya, T, Goins, C.M, Maw, J.J, Macdonald, J.D, Stauffer, S.R. | | 登録日 | 2023-04-10 | | 公開日 | 2024-02-21 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Discovery and Characterization of Selective, First-in-Class Inhibitors of Citron Kinase.
J.Med.Chem., 67, 2024
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6RMF
 | | Crystal structure of NDM-1 with VNRX-5133 | | 分子名称: | (10aR)-2-(((1r,4R)-4-((2-aminoethyl)amino)cyclohexyl)methyl)-6-carboxy-4-hydroxy-4,10a-dihydro-10H-benzo[5,6][1,2]oxaborinino[2,3-b][1,4,2]oxazaborol-4-uide, (4~{R})-4-[2-[4-(2-azanylethylamino)cyclohexyl]ethanoylamino]-3,3-bis(oxidanyl)-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(10),6,8-triene-10-carboxylic acid, Metallo-beta-lactamase type 2, ... | | 著者 | Hinchliffe, P, Spencer, J, Brem, J, Schofield, C.J. | | 登録日 | 2019-05-06 | | 公開日 | 2019-09-11 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.51 Å) | | 主引用文献 | Bicyclic Boronate VNRX-5133 Inhibits Metallo- and Serine-beta-Lactamases.
J.Med.Chem., 62, 2019
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6T9C
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6WML
 | | Human TLR8 bound to the potent agonist, GS-9688 (Selgantolimod) | | 分子名称: | (2R)-2-[(2-amino-7-fluoropyrido[3,2-d]pyrimidin-4-yl)amino]-2-methylhexan-1-ol, 2-acetamido-2-deoxy-beta-D-glucopyranose, Toll-like receptor 8, ... | | 著者 | Appleby, T.C, Perry, J.K, Mish, M, Villasenor, A.G, Mackman, R.L. | | 登録日 | 2020-04-21 | | 公開日 | 2021-02-03 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | Discovery of GS-9688 (Selgantolimod) as a Potent and Selective Oral Toll-Like Receptor 8 Agonist for the Treatment of Chronic Hepatitis B.
J.Med.Chem., 63, 2020
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8B75
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8E1X
 | | FGFR2 kinase domain in complex with a Pyrazolo[1,5-a]pyrimidine analog (Compound 29) | | 分子名称: | (5M)-N-methyl-5-{(6M,8S)-5-{[(3S)-oxolan-3-yl]amino}-6-[1-(propan-2-yl)-1H-pyrazol-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl}pyridine-3-carboxamide, Fibroblast growth factor receptor 2 | | 著者 | Lei, H.-T, Epling, L.B, Deller, M.C. | | 登録日 | 2022-08-11 | | 公開日 | 2022-11-23 | | 最終更新日 | 2023-11-15 | | 実験手法 | X-RAY DIFFRACTION (2.68 Å) | | 主引用文献 | Discovery of Potent and Selective Inhibitors of Wild-Type and Gatekeeper Mutant Fibroblast Growth Factor Receptor (FGFR) 2/3.
J.Med.Chem., 65, 2022
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