1UNL
 
 | | Structural mechanism for the inhibition of CD5-p25 from the roscovitine, aloisine and indirubin. | | 分子名称: | CYCLIN-DEPENDENT KINASE 5, CYCLIN-DEPENDENT KINASE 5 ACTIVATOR 1, R-ROSCOVITINE | | 著者 | Mapelli, M, Crovace, C, Massimiliano, L, Musacchio, A. | | 登録日 | 2003-09-10 | | 公開日 | 2004-11-10 | | 最終更新日 | 2023-12-13 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Mechanism of Cdk5/P25 Binding by Cdk Inhibitors
J.Med.Chem., 48, 2005
|
|
1UNG
 | | Structural mechanism for the inhibition of CDK5-p25 by roscovitine, aloisine and indirubin. | | 分子名称: | 6-PHENYL[5H]PYRROLO[2,3-B]PYRAZINE, CELL DIVISION PROTEIN KINASE 5, CYCLIN-DEPENDENT KINASE 5 ACTIVATOR 1 | | 著者 | Mapelli, M, Crovace, C, Massimiliano, L, Musacchio, A. | | 登録日 | 2003-09-10 | | 公開日 | 2004-11-10 | | 最終更新日 | 2023-12-13 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | Mechanism of Cdk5/P25 Binding by Cdk Inhibitors
J.Med.Chem., 48, 2005
|
|
1UNH
 | | Structural mechanism for the inhibition of CDK5-p25 by roscovitine, aloisine and indirubin. | | 分子名称: | (Z)-1H,1'H-[2,3']BIINDOLYLIDENE-3,2'-DIONE-3-OXIME, CYCLIN-DEPENDENT KINASE 5, CYCLIN-DEPENDENT KINASE 5 ACTIVATOR 1 | | 著者 | Mapelli, M, Crovace, C, Massimiliano, L, Musacchio, A. | | 登録日 | 2003-09-10 | | 公開日 | 2004-11-10 | | 最終更新日 | 2023-12-13 | | 実験手法 | X-RAY DIFFRACTION (2.35 Å) | | 主引用文献 | Mechanism of Cdk5/P25 Binding by Cdk Inhibitors
J.Med.Chem., 48, 2005
|
|
2A4L
 | |
4C61
 | | Inhibitors of Jak2 Kinase domain | | 分子名称: | ACETATE ION, N2-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-7-methyl-N4-(1-methylimidazol-4-yl)thieno[3,2-d]pyrimidine-2,4-diamine, TYROSINE-PROTEIN KINASE JAK2 | | 著者 | Read, J.A, Green, I, Pollard, H, Howard, T. | | 登録日 | 2013-09-17 | | 公開日 | 2014-01-08 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (2.45 Å) | | 主引用文献 | Discovery of 1-Methyl-1H-Imidazole Derivatives as Potent Jak2 Inhibitors.
J.Med.Chem., 57, 2014
|
|
6T7Z
 | | KEAP1 IN COMPLEX WITH COMPOUND 44 | | 分子名称: | ACE-CYS-ASA-4FB-GLU-THR-GLY-GLU-CYS-NH2, ACETATE ION, Kelch-like ECH-associated protein 1 | | 著者 | Colarusso, S. | | 登録日 | 2019-10-23 | | 公開日 | 2020-09-09 | | 最終更新日 | 2024-06-26 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Optimization of linear and cyclic peptide inhibitors of KEAP1-NRF2 protein-protein interaction.
Bioorg.Med.Chem., 28, 2020
|
|
6T7V
 | | KEAP1 IN COMPLEX WITH PEPTIDE 8 | | 分子名称: | ACETATE ION, Kelch-like ECH-associated protein 1, LEU-ASP-PRO-GLU-THR-GLY-GLU-PHE-LEU | | 著者 | Colarusso, S. | | 登録日 | 2019-10-23 | | 公開日 | 2020-09-09 | | 最終更新日 | 2020-10-28 | | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | | 主引用文献 | Optimization of linear and cyclic peptide inhibitors of KEAP1-NRF2 protein-protein interaction.
Bioorg.Med.Chem., 28, 2020
|
|
4C62
 | | Inhibitors of Jak2 Kinase domain | | 分子名称: | ACETATE ION, N2-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-n4-(1-methylimidazol-4-yl)-6-morpholino-1,3,5-triazine-2,4-diamine, TYROSINE-PROTEIN KINASE JAK2 | | 著者 | Read, J, Green, I, Pollard, H, Howard, T. | | 登録日 | 2013-09-17 | | 公開日 | 2014-01-08 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (2.75 Å) | | 主引用文献 | Discovery of 1-Methyl-1H-Imidazole Derivatives as Potent Jak2 Inhibitors.
J.Med.Chem., 57, 2014
|
|
2A4G
 | | Hepatitis C Protease NS3-4A serine protease with Ketoamide Inhibitor SCH225724 Bound | | 分子名称: | ({1-[1-CARBAMOYL-PHENYL-METHYL)-CARBAMOYL]-METHYL}-AMINOOXALYL)-BUTYLCARBAMOYL)-3-METHYL-BUTYLCARBAMOYL)-CYCLOHEXYL-METHYL)-CARBAMIC ACID ISOBUTYL ESTER, NS3 protease/helicase, NS4a peptide, ... | | 著者 | Arasappan, A, Njoroge, F.G, Chan, T.Y, Bennett, F, Bogen, S.L, Chen, K, Gu, H, Hong, L, Jao, E, Liu, Y.T, Lovey, R.G, Parekh, T, Pike, R.E, Pinto, P, Santhanam, B, Venkatraman, S, Vaccaro, H, Wang, H, Yang, X, Zhu, Z, Mckittrick, B, Saksena, A.K, Girijavallabhan, V, Pichardo, J, Butkiewicz, N, Ingram, R, Malcolm, B, Prongay, A.J, Yao, N, Marten, B, Madison, V, Kemp, S, Levy, O, Lim-Wilby, M, Tamura, S, Ganguly, A.K. | | 登録日 | 2005-06-28 | | 公開日 | 2006-07-04 | | 最終更新日 | 2021-10-20 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | Hepatitis C virus NS3-4a serine protease inhibitors. SAR of P2' moiety with improved potency.
Bioorg.Med.Chem.Lett., 15, 2005
|
|
6T6A
 | | Crystal structure of DYRK1A complexed with KuFal319 (compound 11) | | 分子名称: | 4-chloranyl-5~{H}-cyclohepta[b]indol-10-one, Dual specificity tyrosine-phosphorylation-regulated kinase 1A, SULFATE ION, ... | | 著者 | Chaikuad, A, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Kunick, C, Knapp, S, Structural Genomics Consortium (SGC) | | 登録日 | 2019-10-18 | | 公開日 | 2019-12-04 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | | 主引用文献 | [ b ]-Annulated Halogen-Substituted Indoles as Potential DYRK1A Inhibitors.
Molecules, 24, 2019
|
|
2A4Q
 | | HCV NS3 protease with NS4a peptide and a covalently bound macrocyclic ketoamide compound. | | 分子名称: | (2R)-({N-[(3S)-3-({[(3S,6S)-6-CYCLOHEXYL-5,8-DIOXO-4,7-DIAZABICYCLO[14.3.1]ICOSA-1(20),16,18-TRIEN-3-YL]CARBONYL}AMINO)-2-OXOHEXANOYL]GLYCYL}AMINO)(PHENYL)ACETIC ACID, BETA-MERCAPTOETHANOL, NS3 protease/helicase', ... | | 著者 | Chen, K.X, Njoroge, F.G, Prongay, A, Pichardo, J, Madison, V, Girijavallabhan, V. | | 登録日 | 2005-06-29 | | 公開日 | 2006-07-04 | | 最終更新日 | 2021-10-20 | | 実験手法 | X-RAY DIFFRACTION (2.45 Å) | | 主引用文献 | Synthesis and Biological Activity of Macrocyclic Inhibitors of Hepatitis C Virus (HCV) NS3 Protease
Bioorg.Med.Chem.Lett., 15, 2005
|
|
2A4R
 | | HCV NS3 Protease Domain with a Ketoamide Inhibitor Covalently bound. | | 分子名称: | NS3 protease/helicase, Ns4a peptide, ZINC ION, ... | | 著者 | Bogen, S, Saksena, A.K, Arasappan, A, Gu, H, Njoroge, F.G, Girijavallabhan, V, Pichardo, J, Butkiewicz, N, Prongay, A, Madison, V. | | 登録日 | 2005-06-29 | | 公開日 | 2006-07-04 | | 最終更新日 | 2024-02-14 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | Hepatitis C Virus NS3-4A serine protease inhibitors: Use of a P2-P1 cyclopropyl alanine combination for improved potency.
Bioorg.Med.Chem.Lett., 15, 2005
|
|
2YDK
 | | Discovery of Checkpoint Kinase Inhibitor AZD7762 by Structure Based Design and Optimization of Thiophene Carboxamide Ureas | | 分子名称: | 2-(CARBAMOYLAMINO)-5-PHENYL-N-[(3S)-PIPERIDIN-3-YL]THIOPHENE-3-CARBOXAMIDE, GLYCEROL, SERINE/THREONINE-PROTEIN KINASE CHK1, ... | | 著者 | Read, J.A, Breed, J, Haye, H, McCall, E, Rowsell, S, Vallentine, A, White, A. | | 登録日 | 2011-03-22 | | 公開日 | 2012-04-04 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Discovery of Checkpoint Kinase Inhibitor (S)-5-(3-Fluorophenyl)-N-(Piperidin-3-Yl)-3-Ureidothiophene-2-Carboxamide (Azd7762) by Structure-Based Design and Optimization of Thiophenecarboxamide Ureas.
J.Med.Chem., 55, 2012
|
|
2YDI
 | | Discovery of Checkpoint Kinase Inhibitor AZD7762 by Structure Based Design and Optimization of Thiophene Carboxamide Ureas | | 分子名称: | 5-[4-(2-DIMETHYLAMINOETHYLOXY)PHENYL]-2-UREIDO-THIOPHENE-3-CARBOXAMIDE, SERINE/THREONINE-PROTEIN KINASE CHK1, SULFATE ION | | 著者 | Read, J.A, Breed, J, Haye, H, McCall, E, Rowsell, S, Vallentine, A, White, A. | | 登録日 | 2011-03-21 | | 公開日 | 2012-04-04 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | Discovery of Checkpoint Kinase Inhibitor (S)-5-(3-Fluorophenyl)-N-(Piperidin-3-Yl)-3-Ureidothiophene-2-Carboxamide (Azd7762) by Structure-Based Design and Optimization of Thiophenecarboxamide Ureas.
J.Med.Chem., 55, 2012
|
|
2BRL
 | |
2BRK
 | |
6FT8
 | | Crystal structure of CLK1 in complex with inhibitor 8g | | 分子名称: | 1,2-ETHANEDIOL, 3-(3-hydroxyphenyl)-1~{H}-pyrrolo[3,4-g]indol-8-one, CHLORIDE ION, ... | | 著者 | Chaikuad, A, Walter, A, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Kunick, C, Knapp, S, Structural Genomics Consortium (SGC) | | 登録日 | 2018-02-20 | | 公開日 | 2018-05-16 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.45 Å) | | 主引用文献 | Molecular structures of cdc2-like kinases in complex with a new inhibitor chemotype.
PLoS ONE, 13, 2018
|
|
6FT9
 | | Crystal structure of CLK1 in complex with inhibitor 16 | | 分子名称: | 2-bromanyl-3-phenyl-1~{H}-pyrrolo[3,4-g]indol-8-one, BROMIDE ION, Dual specificity protein kinase CLK1, ... | | 著者 | Chaikuad, A, Walter, A, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Kunick, C, Knapp, S, Structural Genomics Consortium (SGC) | | 登録日 | 2018-02-20 | | 公開日 | 2018-05-16 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.87 Å) | | 主引用文献 | Molecular structures of cdc2-like kinases in complex with a new inhibitor chemotype.
PLoS ONE, 13, 2018
|
|
2YDJ
 | | Discovery of Checkpoint Kinase Inhibitor AZD7762 by Structure Based Design and Optimization of Thiophene Carboxamide Ureas | | 分子名称: | 5-(3-fluorophenyl)-N-[(3S)-3-piperidyl]-3-ureido-thiophene-2-carboxamide, PHOSPHATE ION, SERINE/THREONINE-PROTEIN KINASE CHK1 | | 著者 | Read, J.A, Breed, J, Haye, H, McCall, E, Rowsell, S, Vallentine, A, White, A. | | 登録日 | 2011-03-22 | | 公開日 | 2012-01-25 | | 最終更新日 | 2019-04-03 | | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | | 主引用文献 | Discovery of Checkpoint Kinase Inhibitor (S)-5-(3-Fluorophenyl)-N-(Piperidin-3-Yl)-3-Ureidothiophene-2-Carboxamide (Azd7762) by Structure-Based Design and Optimization of Thiophenecarboxamide Ureas.
J.Med.Chem., 55, 2012
|
|
6FT7
 | | Crystal structure of CLK3 in complex with compound 8a | | 分子名称: | 1,2-ETHANEDIOL, 3-phenyl-1~{H}-pyrrolo[3,4-g]indol-8-one, Dual specificity protein kinase CLK3, ... | | 著者 | Chaikuad, A, Walter, A, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Kunick, C, Knapp, S, Structural Genomics Consortium (SGC) | | 登録日 | 2018-02-20 | | 公開日 | 2018-05-16 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (2.02 Å) | | 主引用文献 | Molecular structures of cdc2-like kinases in complex with a new inhibitor chemotype.
PLoS ONE, 13, 2018
|
|
2EXM
 | | Human CDK2 in complex with isopentenyladenine | | 分子名称: | Cell division protein kinase 2, N-(3-METHYLBUT-2-EN-1-YL)-9H-PURIN-6-AMINE | | 著者 | Schulze-Gahmen, U. | | 登録日 | 2005-11-08 | | 公開日 | 2005-12-27 | | 最終更新日 | 2024-02-14 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Multiple modes of ligand recognition: crystal structures of cyclin-dependent protein kinase 2 in complex with ATP and two inhibitors, olomoucine and isopentenyladenine.
Proteins, 22, 1995
|
|
3WSA
 | | The Tuberculosis Drug SQ109 Inhibits Trypanosoma cruzi Cell Proliferation and acts Synergistically with Posaconazole | | 分子名称: | N-[(2Z)-3,7-dimethylocta-2,6-dien-1-yl]-N'-[(1R,3S,5R,7R)-tricyclo[3.3.1.1~3,7~]dec-2-yl]ethane-1,2-diamine, Squalene synthase | | 著者 | Shang, N, Li, Q, Huang, C.H, Oldfield, E, Guo, R.T. | | 登録日 | 2014-03-05 | | 公開日 | 2015-04-01 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (2.9 Å) | | 主引用文献 | SQ109, a new drug lead for Chagas disease.
Antimicrob.Agents Chemother., 59, 2015
|
|
1JXP
 | | BK STRAIN HEPATITIS C VIRUS (HCV) NS3-NS4A | | 分子名称: | NS3 SERINE PROTEASE, NS4A, ZINC ION | | 著者 | Yan, Y, Munshi, S, Chen, Z. | | 登録日 | 1997-08-21 | | 公開日 | 1998-01-14 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Complex of NS3 protease and NS4A peptide of BK strain hepatitis C virus: a 2.2 A resolution structure in a hexagonal crystal form.
Protein Sci., 7, 1998
|
|
2XA4
 | | Inhibitors of Jak2 Kinase domain | | 分子名称: | 5-CHLORO-N2-[(1S)-1-(5-FLUOROPYRIMIDIN-2-YL)ETHYL]-N4-(5-METHYL-1H-PYRAZOL-3-YL)PYRIMIDINE-2,4-DIAMINE, TYROSINE-PROTEIN KINASE JAK2 | | 著者 | Read, J, Green, I, Pollard, H, Howard, T, Mott, R. | | 登録日 | 2010-03-26 | | 公開日 | 2010-12-15 | | 最終更新日 | 2019-05-08 | | 実験手法 | X-RAY DIFFRACTION (2.04 Å) | | 主引用文献 | Discovery of 5-Chloro-N2-[(1S)-1-(5-Fluoropyrimidin-2-Yl) Ethyl]-N4-(5-Methyl-1H-Pyrazol-3-Yl)Pyrimidine-2,4-Diamine (Azd1480) as a Novel Inhibitor of the Jak/Stat Pathway
J.Med.Chem., 54, 2011
|
|
2WHO
 | |
