6YU1
 
 | | CLK3 bound with beta-carboline KH-CARB13 (Cpd 3) | | 分子名称: | (4~{S})-7,8-bis(chloranyl)-9-methyl-1-oxidanylidene-spiro[2,4-dihydropyrido[3,4-b]indole-3,4'-piperidine]-4-carbonitrile, 1,2-ETHANEDIOL, Dual specificity protein kinase CLK3, ... | | 著者 | Schroeder, M, Chaikuad, A, Knapp, S, Structural Genomics Consortium (SGC) | | 登録日 | 2020-04-25 | | 公開日 | 2020-07-15 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | DFG-1 Residue Controls Inhibitor Binding Mode and Affinity, Providing a Basis for Rational Design of Kinase Inhibitor Selectivity.
J.Med.Chem., 63, 2020
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6YTW
 | | CLK3 bound with benzothiazole Tg003 (Cpd 2) | | 分子名称: | (1~{Z})-1-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)propan-2-one, 1,2-ETHANEDIOL, CHLORIDE ION, ... | | 著者 | Schroeder, M, Chaikuad, A, Knapp, S, Structural Genomics Consortium (SGC) | | 登録日 | 2020-04-24 | | 公開日 | 2020-07-15 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | DFG-1 Residue Controls Inhibitor Binding Mode and Affinity, Providing a Basis for Rational Design of Kinase Inhibitor Selectivity.
J.Med.Chem., 63, 2020
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6Z7L
 | | N-TERMINAL BROMODOMAIN OF HUMAN BRD4 with GSK789 | | 分子名称: | (3~{R},4~{R})-~{N}-cyclohexyl-4-[[5-(furan-2-yl)-3-methyl-2-oxidanylidene-1~{H}-1,7-naphthyridin-8-yl]amino]-1-methyl-piperidine-3-carboxamide, Bromodomain-containing protein 4 | | 著者 | Chung, C. | | 登録日 | 2020-05-31 | | 公開日 | 2020-07-29 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (1.624 Å) | | 主引用文献 | GSK789: A Selective Inhibitor of the First Bromodomains (BD1) of the Bromo and Extra Terminal Domain (BET) Proteins.
J.Med.Chem., 63, 2020
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1H0W
 | | Human cyclin dependent protein kinase 2 in complex with the inhibitor 2-Amino-6-[cyclohex-3-enyl]methoxypurine | | 分子名称: | 1-AMINO-6-CYCLOHEX-3-ENYLMETHYLOXYPURINE, CELL DIVISION PROTEIN KINASE 2 | | 著者 | Gibson, A.E, Arris, C.E, Bentley, J, Boyle, F.T, Curtin, N.J, Davies, T.G, Endicott, J.A, Golding, B.T, Grant, S, Griffin, R.J, Jewsbury, P, Johnson, L.N, Mesguiche, V, Newell, D.R, Noble, M.E.M, Tucker, J.A, Whitfield, H.J. | | 登録日 | 2002-06-27 | | 公開日 | 2003-06-27 | | 最終更新日 | 2023-12-13 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Probing the ATP Ribose-Binding Domain of Cyclin-Dependent Kinases 1 and 2 with O(6)-Substituted Guanine Derivatives
J.Med.Chem., 45, 2002
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6ZN6
 | | Protein polybromo-1 (PB1 BD2) Bound To MW278 | | 分子名称: | 1,2-ETHANEDIOL, 2-[6-azanyl-5-[(3~{R})-3-phenoxypiperidin-1-yl]pyridazin-3-yl]phenol, Protein polybromo-1 | | 著者 | Preuss, F, Mathea, S, Chatterjee, D, Wanior, M, Joerger, A.C, Knapp, S. | | 登録日 | 2020-07-06 | | 公開日 | 2020-08-26 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (2.02 Å) | | 主引用文献 | Pan-SMARCA/PB1 Bromodomain Inhibitors and Their Role in Regulating Adipogenesis.
J.Med.Chem., 63, 2020
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6ZNV
 | | Protein polybromo-1 (PB1 BD2) Bound To DP28 | | 分子名称: | 1,2-ETHANEDIOL, 1-[3-azanyl-6-(2-hydroxyphenyl)pyridazin-4-yl]piperidin-4-ol, ACETATE ION, ... | | 著者 | Preuss, F, Mathea, S, Chatterjee, D, Wanior, M, Joerger, A.C, Knapp, S. | | 登録日 | 2020-07-06 | | 公開日 | 2020-08-26 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.14 Å) | | 主引用文献 | Pan-SMARCA/PB1 Bromodomain Inhibitors and Their Role in Regulating Adipogenesis.
J.Med.Chem., 63, 2020
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1H0V
 | | Human cyclin dependent protein kinase 2 in complex with the inhibitor 2-Amino-6-[(R)-pyrrolidino-5'-yl]methoxypurine | | 分子名称: | 5-{[(2-AMINO-9H-PURIN-6-YL)OXY]METHYL}-2-PYRROLIDINONE, CELL DIVISION PROTEIN KINASE 2 | | 著者 | Gibson, A.E, Arris, C.E, Bentley, J, Boyle, F.T, Curtin, N.J, Davies, T.G, Endicott, J.A, Golding, B.T, Grant, S, Griffin, R.J, Jewsbury, P, Johnson, L.N, Mesguiche, V, Newell, D.R, Noble, M.E.M, Tucker, J.A, Whitfield, H.J. | | 登録日 | 2002-06-27 | | 公開日 | 2003-06-27 | | 最終更新日 | 2023-12-13 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Probing the ATP Ribose-Binding Domain of Cyclin-Dependent Kinases 1 and 2 with O(6)-Substituted Guanine Derivatives
J.Med.Chem., 45, 2002
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6ZB3
 | | N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH GSK620 | | 分子名称: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, PENTAETHYLENE GLYCOL, ... | | 著者 | Chung, C. | | 登録日 | 2020-06-06 | | 公開日 | 2020-08-05 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (1.419 Å) | | 主引用文献 | The Optimization of a Novel, Weak Bromo and Extra Terminal Domain (BET) Bromodomain Fragment Ligand to a Potent and Selective Second Bromodomain (BD2) Inhibitor.
J.Med.Chem., 63, 2020
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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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6WQ7
 | | Carbonic Anhydrase II Complexed with 2-((3-Aminopropyl)(phenethyl)amino)-N-(4-fluorobenzyl)-N-(4-sulfamoylphenethyl)acetamide | | 分子名称: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Carbonic anhydrase 2, N~2~-(3-aminopropyl)-N-[(4-fluorophenyl)methyl]-N~2~-(2-phenylethyl)-N-[2-(4-sulfamoylphenyl)ethyl]glycinamide, ... | | 著者 | Andring, J.T, Combs, J.E, Lomelino, C, McKenna, R. | | 登録日 | 2020-04-28 | | 公開日 | 2020-06-24 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.304 Å) | | 主引用文献 | Sulfonamide Inhibitors of Human Carbonic Anhydrases Designed through a Three-Tails Approach: Improving Ligand/Isoform Matching and Selectivity of Action.
J.Med.Chem., 63, 2020
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6WQ4
 | | Carbonic Anhydrase II Complexed with 2-((2-Cyanoethyl)(phenethyl)amino)-N-phenethyl-N-(4-sulfamoylphenethyl)acetamide | | 分子名称: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Carbonic anhydrase 2, GLYCEROL, ... | | 著者 | Andring, J.T, Combs, J.E, Lomelino, C, McKenna, R. | | 登録日 | 2020-04-28 | | 公開日 | 2020-06-24 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.35 Å) | | 主引用文献 | Sulfonamide Inhibitors of Human Carbonic Anhydrases Designed through a Three-Tails Approach: Improving Ligand/Isoform Matching and Selectivity of Action.
J.Med.Chem., 63, 2020
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6WQ5
 | | Carbonic Anhydrase II Complexed with 2-((3-Aminopropyl)(phenethyl)amino)-N-(furan-2-ylmethyl)-N-(4-sulfamoylphenethyl)acetamide | | 分子名称: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Carbonic anhydrase 2, N~2~-(3-aminopropyl)-N-[(furan-2-yl)methyl]-N~2~-(2-phenylethyl)-N-[2-(4-sulfamoylphenyl)ethyl]glycinamide, ... | | 著者 | Andring, J.T, Combs, J.E, Lomelino, C, McKenna, R. | | 登録日 | 2020-04-28 | | 公開日 | 2020-06-24 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.304 Å) | | 主引用文献 | Sulfonamide Inhibitors of Human Carbonic Anhydrases Designed through a Three-Tails Approach: Improving Ligand/Isoform Matching and Selectivity of Action.
J.Med.Chem., 63, 2020
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6WQ9
 | | Carbonic Anhydrase II Complexed with 3-((2-((Naphthalen-2-ylmethyl)(4-sulfamoylphenethyl)amino)-2-oxoethyl)(phenethyl)amino)propanoic acid | | 分子名称: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Carbonic anhydrase 2, GLYCEROL, ... | | 著者 | Andring, J.T, Combs, J.E, Lomelino, C, McKenna, R. | | 登録日 | 2020-04-28 | | 公開日 | 2020-06-24 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.305 Å) | | 主引用文献 | Sulfonamide Inhibitors of Human Carbonic Anhydrases Designed through a Three-Tails Approach: Improving Ligand/Isoform Matching and Selectivity of Action.
J.Med.Chem., 63, 2020
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6WQ8
 | | Carbonic Anhydrase II Complexed with 3-((2-((Furan-2-ylmethyl)(4-sulfamoylphenethyl)amino)-2-oxoethyl)(phenethyl)amino)propanoic acid | | 分子名称: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Carbonic anhydrase 2, GLYCEROL, ... | | 著者 | Andring, J.T, Combs, J.E, Lomelino, C, McKenna, R. | | 登録日 | 2020-04-28 | | 公開日 | 2020-06-24 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.405 Å) | | 主引用文献 | Sulfonamide Inhibitors of Human Carbonic Anhydrases Designed through a Three-Tails Approach: Improving Ligand/Isoform Matching and Selectivity of Action.
J.Med.Chem., 63, 2020
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6WKA
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8S01
 | | A fragment-based inhibitor of SHP2 | | 分子名称: | 3-(4-chlorophenyl)-1H-pyrazole, Tyrosine-protein phosphatase non-receptor type 11 | | 著者 | Cleasby, A, Price, A. | | 登録日 | 2024-02-13 | | 公開日 | 2024-03-20 | | 最終更新日 | 2024-04-10 | | 実験手法 | X-RAY DIFFRACTION (2.17 Å) | | 主引用文献 | Fragment-Based Discovery of Allosteric Inhibitors of SH2 Domain-Containing Protein Tyrosine Phosphatase-2 (SHP2).
J.Med.Chem., 67, 2024
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8S0O
 | | A fragment-based inhibitor of SHP2 | | 分子名称: | 3-[4-chloranyl-2-(1H-pyrazol-4-ylmethyl)indazol-5-yl]-5-methyl-6-(piperazin-1-ylmethyl)-1H-pyrrolo[3,2-b]pyridine, FORMIC ACID, Tyrosine-protein phosphatase non-receptor type 11 | | 著者 | Cleasby, A, Price, A. | | 登録日 | 2024-02-14 | | 公開日 | 2024-03-20 | | 最終更新日 | 2024-04-10 | | 実験手法 | X-RAY DIFFRACTION (1.834 Å) | | 主引用文献 | Fragment-Based Discovery of Allosteric Inhibitors of SH2 Domain-Containing Protein Tyrosine Phosphatase-2 (SHP2).
J.Med.Chem., 67, 2024
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8S07
 | | A fragment-based inhibitor of SHP2 | | 分子名称: | 7-azanyl-N-pyridin-3-yl-3H-pyrrolo[3,2-b]pyridine-2-carboxamide, DIMETHYL SULFOXIDE, FORMIC ACID, ... | | 著者 | Cleasby, A, Price, A. | | 登録日 | 2024-02-13 | | 公開日 | 2024-03-20 | | 最終更新日 | 2024-04-10 | | 実験手法 | X-RAY DIFFRACTION (1.83 Å) | | 主引用文献 | Fragment-Based Discovery of Allosteric Inhibitors of SH2 Domain-Containing Protein Tyrosine Phosphatase-2 (SHP2).
J.Med.Chem., 67, 2024
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8S0I
 | | A fragment-based inhibitor of SHP2 | | 分子名称: | 3-phenyl-1H-pyrrolo[3,2-b]pyridine, Tyrosine-protein phosphatase non-receptor type 11 | | 著者 | Cleasby, A, Price, A. | | 登録日 | 2024-02-14 | | 公開日 | 2024-03-20 | | 最終更新日 | 2024-04-10 | | 実験手法 | X-RAY DIFFRACTION (1.929 Å) | | 主引用文献 | Fragment-Based Discovery of Allosteric Inhibitors of SH2 Domain-Containing Protein Tyrosine Phosphatase-2 (SHP2).
J.Med.Chem., 67, 2024
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8S0Q
 | | A fragment-based inhibitor of SHP2 | | 分子名称: | (1S,5R)-8-[3-[2,3-bis(chloranyl)phenyl]-1H-pyrrolo[3,2-b]pyridin-6-yl]-8-azabicyclo[3.2.1]octan-3-amine, Tyrosine-protein phosphatase non-receptor type 11 | | 著者 | Cleasby, A, Price, A. | | 登録日 | 2024-02-14 | | 公開日 | 2024-03-20 | | 最終更新日 | 2024-04-10 | | 実験手法 | X-RAY DIFFRACTION (1.872 Å) | | 主引用文献 | Fragment-Based Discovery of Allosteric Inhibitors of SH2 Domain-Containing Protein Tyrosine Phosphatase-2 (SHP2).
J.Med.Chem., 67, 2024
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8RZW
 | | A fragment-based inhibitor of SHP2 | | 分子名称: | 3,5-bis(chloranyl)pyrazin-2-amine, Tyrosine-protein phosphatase non-receptor type 11 | | 著者 | Cleasby, A, Price, A. | | 登録日 | 2024-02-13 | | 公開日 | 2024-03-20 | | 最終更新日 | 2024-04-10 | | 実験手法 | X-RAY DIFFRACTION (2.02 Å) | | 主引用文献 | Fragment-Based Discovery of Allosteric Inhibitors of SH2 Domain-Containing Protein Tyrosine Phosphatase-2 (SHP2).
J.Med.Chem., 67, 2024
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8S06
 | | A fragment-based inhibitor of SHP2 | | 分子名称: | 1H-pyrrolo[3,2-b]pyridin-7-amine, Tyrosine-protein phosphatase non-receptor type 11 | | 著者 | Cleasby, A, Price, A. | | 登録日 | 2024-02-13 | | 公開日 | 2024-03-20 | | 最終更新日 | 2024-04-10 | | 実験手法 | X-RAY DIFFRACTION (2.19 Å) | | 主引用文献 | Fragment-Based Discovery of Allosteric Inhibitors of SH2 Domain-Containing Protein Tyrosine Phosphatase-2 (SHP2).
J.Med.Chem., 67, 2024
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8RZY
 | | A fragment-based inhibitor of SHP2 | | 分子名称: | 1H-pyrrolo[3,2-b]pyridin-5-amine, DIMETHYL SULFOXIDE, Tyrosine-protein phosphatase non-receptor type 11 | | 著者 | Cleasby, A, Price, A. | | 登録日 | 2024-02-13 | | 公開日 | 2024-03-20 | | 最終更新日 | 2024-04-10 | | 実験手法 | X-RAY DIFFRACTION (1.91 Å) | | 主引用文献 | Fragment-Based Discovery of Allosteric Inhibitors of SH2 Domain-Containing Protein Tyrosine Phosphatase-2 (SHP2).
J.Med.Chem., 67, 2024
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8S0P
 | | A fragment-based inhibitor of SHP2 | | 分子名称: | 1-[3-[2,3-bis(chloranyl)phenyl]-1H-pyrrolo[3,2-b]pyridin-6-yl]-4-methyl-piperidin-4-amine, Tyrosine-protein phosphatase non-receptor type 11 | | 著者 | Cleasby, A, Price, A. | | 登録日 | 2024-02-14 | | 公開日 | 2024-03-20 | | 最終更新日 | 2024-04-10 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Fragment-Based Discovery of Allosteric Inhibitors of SH2 Domain-Containing Protein Tyrosine Phosphatase-2 (SHP2).
J.Med.Chem., 67, 2024
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8S0H
 | | A fragment-based inhibitor of SHP2 | | 分子名称: | 5-(aminomethyl)-N-(3-chloranyl-1-methyl-indol-7-yl)-1,3-dihydroisoindole-2-sulfonamide, Tyrosine-protein phosphatase non-receptor type 11 | | 著者 | Cleasby, A, Price, A. | | 登録日 | 2024-02-14 | | 公開日 | 2024-03-20 | | 最終更新日 | 2024-04-10 | | 実験手法 | X-RAY DIFFRACTION (1.99 Å) | | 主引用文献 | Fragment-Based Discovery of Allosteric Inhibitors of SH2 Domain-Containing Protein Tyrosine Phosphatase-2 (SHP2).
J.Med.Chem., 67, 2024
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