7A5D
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![BU of 7a5d by Molmil](/molmil-images/mine/7a5d) | Structure of DYRK1A in complex with compound 16 | 分子名称: | 4-azanyl-2-methyl-6-pyridin-3-yl-7~{H}-pyrrolo[2,3-d]pyrimidine-5-carbonitrile, CHLORIDE ION, Dual specificity tyrosine-phosphorylation-regulated kinase 1A | 著者 | Dokurno, P, Surgenor, A.E, Hubbard, R.E. | 登録日 | 2020-08-21 | 公開日 | 2021-06-30 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Fragment-Derived Selective Inhibitors of Dual-Specificity Kinases DYRK1A and DYRK1B. J.Med.Chem., 64, 2021
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7A51
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![BU of 7a51 by Molmil](/molmil-images/mine/7a51) | |
7A4S
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![BU of 7a4s by Molmil](/molmil-images/mine/7a4s) | |
7A5L
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![BU of 7a5l by Molmil](/molmil-images/mine/7a5l) | tructure of DYRK1A in complex with compound 24 | 分子名称: | 4-[2-methyl-4-(thiophen-3-ylmethoxy)-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]pyridin-2-amine, CHLORIDE ION, Dual specificity tyrosine-phosphorylation-regulated kinase 1A | 著者 | Dokurno, P, Surgenor, A.E, Hubbard, R.E. | 登録日 | 2020-08-21 | 公開日 | 2021-06-30 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | Fragment-Derived Selective Inhibitors of Dual-Specificity Kinases DYRK1A and DYRK1B. J.Med.Chem., 64, 2021
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7A4Z
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![BU of 7a4z by Molmil](/molmil-images/mine/7a4z) | |
6ZTC
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![BU of 6ztc by Molmil](/molmil-images/mine/6ztc) | CRYSTAL STRUCTURE OF PROSTAGLANDIN D2 SYNTHASE IN COMPLEX WITH FRAGMENT 1A AT 1.84A RESOLUTION. | 分子名称: | 1-[1-(3-fluorophenyl)-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one, GLUTATHIONE, GLYCEROL, ... | 著者 | Somers, D.O. | 登録日 | 2020-07-17 | 公開日 | 2021-07-28 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (1.84 Å) | 主引用文献 | A knowledge-based, structural-aided discovery of a novel class of 2-phenylimidazo[1,2-a]pyridine-6-carboxamide H-PGDS inhibitors. Bioorg.Med.Chem.Lett., 47, 2021
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7A7G
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![BU of 7a7g by Molmil](/molmil-images/mine/7a7g) | Soluble epoxide hydrolase in complex with TK90 | 分子名称: | (2~{R})-2-[[4-[[4-methoxy-2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid, Bifunctional epoxide hydrolase 2 | 著者 | Ni, X, Kramer, J.S, Kirchner, T, Proschak, E, Chaikuad, A, Knapp, S, Structural Genomics Consortium (SGC) | 登録日 | 2020-08-28 | 公開日 | 2021-08-04 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | 主引用文献 | Combined Cardioprotective and Adipocyte Browning Effects Promoted by the Eutomer of Dual sEH/PPAR gamma Modulator. J.Med.Chem., 64, 2021
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6ZW1
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![BU of 6zw1 by Molmil](/molmil-images/mine/6zw1) | X-ray structure of Danio rerio histone deacetylase 6 (HDAC6) CD2 in complex with an inhibitor SW101 | 分子名称: | 1-[[4-(oxidanylcarbamoyl)phenyl]methyl]-3,4-dihydro-2~{H}-quinoline-6-carboxamide, GLYCEROL, Histone deacetylase 6, ... | 著者 | Barinka, C, Motlova, L, Ustinova, K. | 登録日 | 2020-07-27 | 公開日 | 2021-08-04 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.13 Å) | 主引用文献 | Tetrahydroquinoline-Capped Histone Deacetylase 6 Inhibitor SW-101 Ameliorates Pathological Phenotypes in a Charcot-Marie-Tooth Type 2A Mouse Model. J.Med.Chem., 64, 2021
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7A7H
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![BU of 7a7h by Molmil](/molmil-images/mine/7a7h) | Crystal structure of PPARgamma in complex with compound TK90 | 分子名称: | (2~{R})-2-[[4-[[4-methoxy-2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid, 1,2-ETHANEDIOL, Peroxisome proliferator-activated receptor gamma | 著者 | Ni, X, Kirchner, T, Proschak, E, Chaikuad, A, Knapp, S, Structural Genomics Consortium (SGC) | 登録日 | 2020-08-28 | 公開日 | 2021-08-04 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | 主引用文献 | Combined Cardioprotective and Adipocyte Browning Effects Promoted by the Eutomer of Dual sEH/PPAR gamma Modulator. J.Med.Chem., 64, 2021
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6ZXI
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![BU of 6zxi by Molmil](/molmil-images/mine/6zxi) | Crystal Structure of the OXA-48 Carbapenem-Hydrolyzing Class D beta-Lactamase in Complex with the DBO inhibitor ANT3310 | 分子名称: | 1,2-ETHANEDIOL, Beta-lactamase, CARBON DIOXIDE, ... | 著者 | Docquier, J.D, Pozzi, C, De Luca, F, Benvenuti, M, Mangani, S. | 登録日 | 2020-07-29 | 公開日 | 2021-08-11 | 最終更新日 | 2024-02-07 | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | 主引用文献 | Discovery of ANT3310 , a Novel Broad-Spectrum Serine beta-Lactamase Inhibitor of the Diazabicyclooctane Class, Which Strongly Potentiates Meropenem Activity against Carbapenem-Resistant Enterobacterales and Acinetobacter baumannii. J.Med.Chem., 63, 2020
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2P3T
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![BU of 2p3t by Molmil](/molmil-images/mine/2p3t) | |
1ONY
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![BU of 1ony by Molmil](/molmil-images/mine/1ony) | Oxalyl-Aryl-Amino Benzoic Acid inhibitors of PTP1B, compound 17 | 分子名称: | 2-{[2-(2-CARBAMOYL-VINYL)-4-(2-METHANESULFONYLAMINO-2-PENTYLCARBAMOYL-ETHYL)-PHENYL]-OXALYL-AMINO}-BENZOIC ACID, Protein-tyrosine phosphatase, non-receptor type 1 | 著者 | Liu, G, Szczepankiewicz, B.G, Pei, Z, Janowich, D.A, Xin, Z, Hadjuk, P.J, Abad-Zapatero, C, Liang, H, Hutchins, C.W, Fesik, S.W, Ballaron, S.J, Stashko, M.A, Lubben, T, Mika, A.K, Zinker, B.A, Trevillyan, J.M, Jirousek, M.R. | 登録日 | 2003-03-02 | 公開日 | 2003-05-20 | 最終更新日 | 2023-08-16 | 実験手法 | X-RAY DIFFRACTION (2.15 Å) | 主引用文献 | Discovery and Structure-Activity Relationship of Oxalylarylaminobenzoic
Acids as Inhibitors of Protein Tyrosine Phosphatase 1B J.Med.Chem., 46, 2003
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1ONZ
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![BU of 1onz by Molmil](/molmil-images/mine/1onz) | Oxalyl-aryl-Amino Benzoic acid Inhibitors of PTP1B, compound 8b | 分子名称: | 2-[(7-HYDROXY-NAPHTHALEN-1-YL)-OXALYL-AMINO]-BENZOIC ACID, Protein-tyrosine phosphatase, non-receptor type 1 | 著者 | Liu, G, Szczepankiewicz, B.G, Pei, Z, Janowich, D.A, Xin, Z, Hadjuk, P.J, Abad-Zapatero, C, Liang, H, Hutchins, C.W, Fesik, S.W, Ballaron, S.J, Stashko, M.A, Lubben, T, Mika, A.K, Zinker, B.A, Trevillyan, J.M, Jirousek, M.R. | 登録日 | 2003-03-02 | 公開日 | 2003-05-20 | 最終更新日 | 2023-08-16 | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | 主引用文献 | Discovery and Structure-Activity Relationship of Oxalylarylaminobenzoic
Acids as Inhibitors of Protein Tyrosine Phosphatase 1B J.Med.Chem., 46, 2003
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3JSG
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![BU of 3jsg by Molmil](/molmil-images/mine/3jsg) | |
3K38
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![BU of 3k38 by Molmil](/molmil-images/mine/3k38) | |
3K84
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![BU of 3k84 by Molmil](/molmil-images/mine/3k84) | Crystal Structure Analysis of a Oleyl/Oxadiazole/pyridine Inhibitor Bound to a Humanized Variant of Fatty Acid Amide Hydrolase | 分子名称: | (9Z)-1-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)octadec-9-en-1-one, CHLORIDE ION, Fatty-acid amide hydrolase 1 | 著者 | Mileni, M, Stevens, R.C, Boger, D.L. | 登録日 | 2009-10-13 | 公開日 | 2009-12-01 | 最終更新日 | 2023-09-06 | 実験手法 | X-RAY DIFFRACTION (2.25 Å) | 主引用文献 | X-ray crystallographic analysis of alpha-ketoheterocycle inhibitors bound to a humanized variant of fatty acid amide hydrolase. J.Med.Chem., 53, 2010
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3K9X
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![BU of 3k9x by Molmil](/molmil-images/mine/3k9x) | X-ray crystal structure of human fxa in complex with (S)-N-((2-METHYLBENZOFURAN-5-YLAMINO)(2-OXO-1-(2-OXO-2- (PYRROLIDIN-1-YL)ETHYL)AZEPAN-3- YLAMINO)METHYLENE)NICOTINAMIDE | 分子名称: | CALCIUM ION, GLYCEROL, N-{N'-(2-methyl-1-benzofuran-5-yl)-N-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl}pyridine-3-carboxamide, ... | 著者 | Klei, H.E, Kish, K, Ghosh, K, Rushith, A. | 登録日 | 2009-10-16 | 公開日 | 2009-12-15 | 最終更新日 | 2017-11-01 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Aroylguanidine-based factor Xa inhibitors: the discovery of BMS-344577 Bioorg.Med.Chem.Lett., 19, 2009
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3KAB
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![BU of 3kab by Molmil](/molmil-images/mine/3kab) | Structure-guided design of alpha-amino acid-derived Pin1 inhibitors | 分子名称: | 6-methyl-1H-indole-2-carboxylic acid, DODECAETHYLENE GLYCOL, Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1, ... | 著者 | Baker, L.M, Dokurno, P, Robinson, D.A, Surgenor, A.E, Murray, J.B, Potter, A.J, Moore, J.D. | 登録日 | 2009-10-19 | 公開日 | 2009-12-22 | 最終更新日 | 2023-11-01 | 実験手法 | X-RAY DIFFRACTION (2.19 Å) | 主引用文献 | Structure-guided design of alpha-amino acid-derived Pin1 inhibitors Bioorg.Med.Chem.Lett., 20, 2010
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3JQB
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![BU of 3jqb by Molmil](/molmil-images/mine/3jqb) | Crystal structure of pteridine reductase 1 (PTR1) from Trypanosoma brucei in ternary complex with cofactor (NADP+) and inhibitor 2-amino-5-(2-phenylethyl)-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one (DX6) | 分子名称: | 2,3-DIHYDROXY-1,4-DITHIOBUTANE, 2-amino-5-(2-phenylethyl)-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | 著者 | Tulloch, L.B, Hunter, W.N. | 登録日 | 2009-09-06 | 公開日 | 2009-12-08 | 最終更新日 | 2023-09-06 | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | 主引用文献 | Structure-based design of pteridine reductase inhibitors targeting african sleeping sickness and the leishmaniases. J.Med.Chem., 53, 2010
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3JS2
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![BU of 3js2 by Molmil](/molmil-images/mine/3js2) | Crystal structure of minimal kinase domain of fibroblast growth factor receptor 1 in complex with 5-(2-thienyl)nicotinic acid | 分子名称: | 5-(2-thienyl)nicotinic acid, Basic fibroblast growth factor receptor 1, PHOSPHATE ION | 著者 | Bae, J.H, Ravindranathan, K.P, Mandiyan, V, Ekkati, A.R, Schlessinger, J, Jorgensen, W.L. | 登録日 | 2009-09-09 | 公開日 | 2010-02-23 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | Discovery of novel fibroblast growth factor receptor 1 kinase inhibitors by structure-based virtual screening J.Med.Chem., 53, 2010
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3JSW
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![BU of 3jsw by Molmil](/molmil-images/mine/3jsw) | Human PDE9 in complex with selective inhibitor | 分子名称: | 6-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-1-(1-methylethyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one, High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A, MAGNESIUM ION, ... | 著者 | Liu, S. | 登録日 | 2009-09-11 | 公開日 | 2009-12-01 | 最終更新日 | 2023-09-06 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | Identification of a Brain Penetrant PDE9A Inhibitor Utilizing Prospective Design and Chemical Enablement as a Rapid Lead Optimization Strategy. J.Med.Chem., 52, 2009
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3JTU
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![BU of 3jtu by Molmil](/molmil-images/mine/3jtu) | |
3JWF
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![BU of 3jwf by Molmil](/molmil-images/mine/3jwf) | Crystal structure of Bacillus anthracis (Y102F) dihydrofolate reductase complexed with NADPH and (R)-2,4-diamino-5-(3-hydroxy-3-(3,4,5-trimethoxyphenyl)prop-1-ynyl)-6-methylpyrimidine (UCP113A) | 分子名称: | (1R)-3-(2,4-diamino-6-methylpyrimidin-5-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-yn-1-ol, Dihydrofolate reductase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | 著者 | Anderson, A.C, Beierlein, J.M, Karri, N.G. | 登録日 | 2009-09-18 | 公開日 | 2010-09-29 | 最終更新日 | 2023-09-06 | 実験手法 | X-RAY DIFFRACTION (2.57 Å) | 主引用文献 | Targeted Mutations in Bacillus anthracis Dihydrofolate Reductase Condense Complex Structure-Activity Relationships J.Med.Chem., 2010
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3KAC
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![BU of 3kac by Molmil](/molmil-images/mine/3kac) | Structure-guided design of alpha-amino acid-derived Pin1 inhibitors | 分子名称: | 3-(1H-benzimidazol-2-yl)propanoic acid, Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 著者 | Baker, L.M, Dokurno, P, Robinson, D.A, Surgenor, A.E, Murray, J.B, Potter, A.J, Moore, J.D. | 登録日 | 2009-10-19 | 公開日 | 2009-12-22 | 最終更新日 | 2023-11-01 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Structure-guided design of alpha-amino acid-derived Pin1 inhibitors Bioorg.Med.Chem.Lett., 20, 2010
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3K3A
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![BU of 3k3a by Molmil](/molmil-images/mine/3k3a) | |