4XUB
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![BU of 4xub by Molmil](/molmil-images/mine/4xub) | Crystal Structure of the bromodomain of human BAZ2B in complex with BAZ2-ICR chemical probe | 分子名称: | 1,2-ETHANEDIOL, 4-{4-(1-methyl-1H-pyrazol-4-yl)-1-[2-(4-methyl-1H-1,2,3-triazol-1-yl)ethyl]-1H-imidazol-5-yl}benzonitrile, Bromodomain adjacent to zinc finger domain protein 2B | 著者 | Chaikuad, A, Felletar, I, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | 登録日 | 2015-01-25 | 公開日 | 2015-03-11 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.98 Å) | 主引用文献 | Structure Enabled Design of BAZ2-ICR, A Chemical Probe Targeting the Bromodomains of BAZ2A and BAZ2B. J.Med.Chem., 58, 2015
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4P5Z
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![BU of 4p5z by Molmil](/molmil-images/mine/4p5z) | Human EphA3 Kinase domain in complex with quinoxaline derivatives | 分子名称: | 2-amino-1-[4-({[3-(trifluoromethyl)phenyl]carbamoyl}amino)phenyl]-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide, Ephrin type-A receptor 3 | 著者 | Dong, J, Caflisch, A. | 登録日 | 2014-03-20 | 公開日 | 2014-08-13 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (2.002 Å) | 主引用文献 | Pyrrolo[3,2-b]quinoxaline Derivatives as Types I1/2 and II Eph Tyrosine Kinase Inhibitors: Structure-Based Design, Synthesis, and in Vivo Validation. J.Med.Chem., 57, 2014
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4PS7
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6JIO
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![BU of 6jio by Molmil](/molmil-images/mine/6jio) | Human LXR-beta in complex with a ligand | 分子名称: | Oxysterols receptor LXR-beta, tert-butyl 7-amino-3,4-dihydroisoquinoline-2(1H)-carboxylate | 著者 | Zhang, Z, Zhou, H. | 登録日 | 2019-02-22 | 公開日 | 2019-10-16 | 最終更新日 | 2023-11-22 | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | 主引用文献 | Identify liver X receptor beta modulator building blocks by developing a fluorescence polarization-based competition assay. Eur.J.Med.Chem., 178, 2019
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4P5Q
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![BU of 4p5q by Molmil](/molmil-images/mine/4p5q) | Human EphA3 Kinase domain in complex with quinoxaline derivatives | 分子名称: | 2-amino-1-(2-chlorophenyl)-N-(3-ethoxypropyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide, Ephrin type-A receptor 3 | 著者 | Dong, J, Caflisch, A. | 登録日 | 2014-03-19 | 公開日 | 2014-08-13 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (1.35 Å) | 主引用文献 | Pyrrolo[3,2-b]quinoxaline Derivatives as Types I1/2 and II Eph Tyrosine Kinase Inhibitors: Structure-Based Design, Synthesis, and in Vivo Validation. J.Med.Chem., 57, 2014
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4RRO
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![BU of 4rro by Molmil](/molmil-images/mine/4rro) | 8-Tetrahydropyran-2-yl chromans: highly selective beta-site amyloid precursor protein cleaving enzyme 1 (BACE1) inhibitors | 分子名称: | (4S,4a'R,10a'S)-2-amino-8'-(2-fluoropyridin-3-yl)-1,4a'-dimethyl-3',4',4a',10a'-tetrahydro-2'H-spiro[imidazole-4,10'-pyrano[3,2-b]chromen]-5(1H)-one, Beta-secretase 1, NICKEL (II) ION | 著者 | Thomas, A.A, Hunt, K.W, Newhouse, B, Watts, R.J, Liu, X, Vigers, G.P.A, Smith, D, Rhodes, S.P, Brown, K.D, Otten, J.N, Burkard, M, Cox, A.A, Geck Do, M.K, Dutcher, D, Rana, S, DeLisle, R.K, Regal, K, Wright, A.D, Groneberg, R, Liao, J, Scearce-Levie, K, Siu, M, Purkey, H.E, Lyssikatos, J.P. | 登録日 | 2014-11-06 | 公開日 | 2014-12-03 | 最終更新日 | 2014-12-31 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | 8-Tetrahydropyran-2-yl Chromans: Highly Selective Beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors. J.Med.Chem., 57, 2014
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4RUZ
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4RRS
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![BU of 4rrs by Molmil](/molmil-images/mine/4rrs) | 8-Tetrahydropyran-2-yl chromans: highly selective beta-site amyloid precursor protein cleaving enzyme 1 (BACE1) inhibitors | 分子名称: | (4R,4a'R,10a'S)-8'-(2-fluoropyridin-3-yl)-4a'-methyl-3',4',4a',10a'-tetrahydro-2'H-spiro[1,3-oxazole-4,10'-pyrano[3,2-b]chromen]-2-amine, Beta-secretase 1, NICKEL (II) ION | 著者 | Thomas, A.A, Hunt, K.W, Newhouse, B, Watts, R.J, Liu, X, Vigers, G.P.A, Smith, D, Rhodes, S.P, Brown, K.D, Otten, J.N, Burkard, M, Cox, A.A, Geck Do, M.K, Dutcher, D, Rana, S, DeLisle, R.K, Regal, K, Wright, A.D, Groneberg, R, Liao, J, Scearce-Levie, K, Siu, M, Purkey, H.E, Lyssikatos, J.P. | 登録日 | 2014-11-06 | 公開日 | 2014-12-03 | 最終更新日 | 2014-12-31 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | 8-Tetrahydropyran-2-yl Chromans: Highly Selective Beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors. J.Med.Chem., 57, 2014
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6K9H
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![BU of 6k9h by Molmil](/molmil-images/mine/6k9h) | Human LXR-beta in complex with an agonist | 分子名称: | Oxysterols receptor LXR-beta, ~{tert}-butyl (2'~{S},3~{S})-2-oxidanylidene-2'-phenyl-spiro[1~{H}-indole-3,3'-pyrrolidine]-1'-carboxylate | 著者 | Zhang, Z, Zhou, H. | 登録日 | 2019-06-15 | 公開日 | 2020-04-22 | 最終更新日 | 2023-11-22 | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | 主引用文献 | Discovery of new LXR beta agonists as glioblastoma inhibitors. Eur.J.Med.Chem., 194, 2020
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1TQF
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![BU of 1tqf by Molmil](/molmil-images/mine/1tqf) | Crystal structure of human Beta secretase complexed with inhibitor | 分子名称: | 3-{2-[(5-AMINOPENTYL)AMINO]-2-OXOETHOXY}-5-({[1-(4-FLUOROPHENYL)ETHYL]AMINO}CARBONYL)PHENYL PHENYLMETHANESULFONATE, Beta-secretase 1 | 著者 | Munshi, S, Chen, Z, Kuo, L. | 登録日 | 2004-06-17 | 公開日 | 2004-11-09 | 最終更新日 | 2023-08-23 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Identification of a small molecule nonpeptide active site beta-secretase inhibitor that displays a nontraditional binding mode for aspartyl proteases. J.Med.Chem., 47, 2004
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6K0T
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![BU of 6k0t by Molmil](/molmil-images/mine/6k0t) | Crystal Structure of PPARgamma Ligand Binding Domain in complex with dibenzooxepine derivative compound-17 | 分子名称: | 3-[(1~{E})-1-[8-[(8-chloranyl-2-cyclopropyl-imidazo[1,2-a]pyridin-3-yl)methyl]-3-fluoranyl-6~{H}-benzo[c][1]benzoxepin-11-ylidene]ethyl]-4~{H}-1,2,4-oxadiazol-5-one, Peroxisome proliferator-activated receptor gamma, Peroxisome proliferator-activated receptor gamma coactivator 1-alpha | 著者 | Suzuki, M, Yamamoto, K, Takahashi, Y, Saito, J. | 登録日 | 2019-05-07 | 公開日 | 2019-10-30 | 最終更新日 | 2019-11-06 | 実験手法 | X-RAY DIFFRACTION (1.84 Å) | 主引用文献 | Development of a novel class of peroxisome proliferator-activated receptor (PPAR) gamma ligands as an anticancer agent with a unique binding mode based on a non-thiazolidinedione scaffold. Bioorg.Med.Chem., 27, 2019
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4RLP
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![BU of 4rlp by Molmil](/molmil-images/mine/4rlp) | Human p70s6k1 with ruthenium-based inhibitor FL772 | 分子名称: | CHLORIDE ION, [(amino-kappaN)methanethiolato](3-fluoro-9-methoxypyrido[2,3-a]pyrrolo[3,4-c]carbazole-5,7(6H,12H)-dionato-kappa~2~N,N')(N-methyl-1,4,7-trithiecan-9-amine-kappa~3~S~1~,S~4~,S~7~)ruthenium, p70S6K1 | 著者 | Domsic, J.F, Barber-Rotenberg, J, Salami, J, Qin, J, Marmorstein, R. | 登録日 | 2014-10-17 | 公開日 | 2015-01-21 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (2.79 Å) | 主引用文献 | Development of Organometallic S6K1 Inhibitors. J.Med.Chem., 58, 2015
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4RCD
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![BU of 4rcd by Molmil](/molmil-images/mine/4rcd) | Crystal structure of BACE1 in complex with a 2-aminooxazoline 4-azaxanthene inhibitor | 分子名称: | (5S)-7-(2-fluoropyridin-3-yl)-3-[(3-methyloxetan-3-yl)ethynyl]spiro[chromeno[2,3-b]pyridine-5,4'-[1,3]oxazol]-2'-amine, Beta-secretase 1, GLYCEROL, ... | 著者 | Whittington, D.A, Long, A.M. | 登録日 | 2014-09-15 | 公開日 | 2015-01-21 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Inhibitors of beta-Site Amyloid Precursor Protein Cleaving Enzyme (BACE1): Identification of (S)-7-(2-Fluoropyridin-3-yl)-3-((3-methyloxetan-3-yl)ethynyl)-5'H-spiro[chromeno[2,3-b]pyridine-5,4'-oxazol]-2'-amine (AMG-8718). J.Med.Chem., 57, 2014
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8W4S
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![BU of 8w4s by Molmil](/molmil-images/mine/8w4s) | Crystal structure of PDE5A in complex with CVT-313 | 分子名称: | 2,2'-{[6-{[(4-methoxyphenyl)methyl]amino}-9-(propan-2-yl)-9H-purin-2-yl]azanediyl}di(ethan-1-ol), MAGNESIUM ION, ZINC ION, ... | 著者 | Liu, J.Y, Li, M.J, Xu, Y.C. | 登録日 | 2023-08-24 | 公開日 | 2023-11-22 | 実験手法 | X-RAY DIFFRACTION (1.848 Å) | 主引用文献 | Drug repurposing and structure-based discovery of new PDE4 and PDE5 inhibitors. Eur.J.Med.Chem., 262, 2023
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8W4T
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![BU of 8w4t by Molmil](/molmil-images/mine/8w4t) | Crystal structure of PDE5A in complex with a novel inhibitor | 分子名称: | 2-[bis(2-hydroxyethyl)amino]-6-[(4-methoxyphenyl)methylamino]-9-propan-2-yl-7~{H}-purin-8-one, MAGNESIUM ION, ZINC ION, ... | 著者 | Liu, J.Y, Li, M.J, Xu, Y.C. | 登録日 | 2023-08-24 | 公開日 | 2023-11-22 | 実験手法 | X-RAY DIFFRACTION (2.199 Å) | 主引用文献 | Drug repurposing and structure-based discovery of new PDE4 and PDE5 inhibitors. Eur.J.Med.Chem., 262, 2023
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6K9G
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![BU of 6k9g by Molmil](/molmil-images/mine/6k9g) | Human LXR-beta in complex with an agonist | 分子名称: | Oxysterols receptor LXR-beta, ~{tert}-butyl (2'~{R},3~{R})-2'-[3-[4-(hydroxymethyl)-3-methylsulfonyl-phenyl]phenyl]-2-oxidanylidene-spiro[1~{H}-indole-3,3'-pyrrolidine]-1'-carboxylate | 著者 | Zhang, Z, Zhou, H. | 登録日 | 2019-06-15 | 公開日 | 2020-04-22 | 最終更新日 | 2023-11-22 | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | 主引用文献 | Discovery of new LXR beta agonists as glioblastoma inhibitors. Eur.J.Med.Chem., 194, 2020
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4R5N
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![BU of 4r5n by Molmil](/molmil-images/mine/4r5n) | 8-Tetrahydropyran-2-yl chromans: highly selective beta-site amyloid precursor protein cleaving enzyme 1 (BACE1) inhibitors | 分子名称: | (4R,4a'S,10a'R)-8'-(2-fluoropyridin-3-yl)-4a'-methyl-3',4',4a',10a'-tetrahydro-2'H-spiro[1,3-oxazole-4,10'-pyrano[3,2-b]chromen]-2-amine, Beta-secretase 1, NICKEL (II) ION | 著者 | Vigers, G.P.A, Smith, D. | 登録日 | 2014-08-21 | 公開日 | 2014-12-03 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | 8-Tetrahydropyran-2-yl Chromans: Highly Selective Beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors. J.Med.Chem., 57, 2014
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4RLO
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![BU of 4rlo by Molmil](/molmil-images/mine/4rlo) | Human p70s6k1 with ruthenium-based inhibitor EM5 | 分子名称: | CHLORIDE ION, DIMETHYL SULFOXIDE, GLYCEROL, ... | 著者 | Domsic, J.F, Barber-Rotenberg, J, Salami, J, Qin, J, Marmorstein, R. | 登録日 | 2014-10-17 | 公開日 | 2015-01-21 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (2.527 Å) | 主引用文献 | Development of Organometallic S6K1 Inhibitors. J.Med.Chem., 58, 2015
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4RUY
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4RRN
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![BU of 4rrn by Molmil](/molmil-images/mine/4rrn) | 8-Tetrahydropyran-2-yl chromans: highly selective beta-site amyloid precursor protein cleaving enzyme 1 (BACE1) inhibitors | 分子名称: | (4S,4a'S,10a'R)-2-amino-8'-(2-fluoropyridin-3-yl)-1-methyl-3',4',4a',10a'-tetrahydro-2'H-spiro[imidazole-4,10'-pyrano[3,2-b]chromen]-5(1H)-one, Beta-secretase 1, NICKEL (II) ION | 著者 | Thomas, A.A, Hunt, K.W, Newhouse, B, Watts, R.J, Liu, X, Vigers, G.P.A, Smith, D, Rhodes, S.P, Brown, K.D, Otten, J.N, Burkard, M, Cox, A.A, Geck Do, M.K, Dutcher, D, Rana, S, DeLisle, R.K, Regal, K, Wright, A.D, Groneberg, R, Liao, J, Scearce-Levie, K, Siu, M, Purkey, H.E, Lyssikatos, J.P. | 登録日 | 2014-11-06 | 公開日 | 2014-12-03 | 最終更新日 | 2014-12-31 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | 8-Tetrahydropyran-2-yl Chromans: Highly Selective Beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors. J.Med.Chem., 57, 2014
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5ZIO
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5ZJ2
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![BU of 5zj2 by Molmil](/molmil-images/mine/5zj2) | Crystal structure of NDM-1 in complex with D-captopril | 分子名称: | 1-(3-MERCAPTO-2-METHYL-PROPIONYL)-PYRROLIDINE-2-CARBOXYLIC ACID, Metallo-beta-lactamase type 2, ZINC ION | 著者 | Zhang, H, Hao, Q. | 登録日 | 2018-03-18 | 公開日 | 2019-03-20 | 最終更新日 | 2023-11-22 | 実験手法 | X-RAY DIFFRACTION (1.1 Å) | 主引用文献 | Structure-guided optimization of D-captopril for discovery of potent NDM-1 inhibitors Bioorg.Med.Chem., 29, 2020
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4PS8
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4PQN
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![BU of 4pqn by Molmil](/molmil-images/mine/4pqn) | ITK kinase domain with compound GNE-9822 | 分子名称: | 1-ETHOXY-2-(2-ETHOXYETHOXY)ETHANE, N-{1-[(1S)-3-(dimethylamino)-1-phenylpropyl]-1H-pyrazol-4-yl}-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide, Tyrosine-protein kinase ITK/TSK | 著者 | McEwan, P.A, Barker, J.J, Eigenbrot, C. | 登録日 | 2014-03-03 | 公開日 | 2014-07-02 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (1.71 Å) | 主引用文献 | Property- and structure-guided discovery of a tetrahydroindazole series of interleukin-2 inducible T-cell kinase inhibitors. J.Med.Chem., 57, 2014
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4TOT
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![BU of 4tot by Molmil](/molmil-images/mine/4tot) | |