4YTH
 
 | |
3IO7
 | | 2-Aminopyrazolo[1,5-a]pyrimidines as potent and selective inhibitors of JAK2 | | Descriptor: | (3S)-1-[6-(2-aminopyrazolo[1,5-a]pyrimidin-3-yl)pyrimidin-4-yl]-N,N-diethylpiperidine-3-carboxamide, Tyrosine-protein kinase JAK2 | | Authors: | Zuccola, H.J, Ledeboer, M.W, Pierce, A.C. | | Deposit date: | 2009-08-13 | | Release date: | 2009-11-10 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | 2-Aminopyrazolo[1,5-a]pyrimidines as potent and selective inhibitors of JAK2.
Bioorg.Med.Chem.Lett., 19, 2009
|
|
3IOK
 | | 2-Aminopyrazolo[1,5-a]pyrimidines as potent and selective inhibitors of JAK2 | | Descriptor: | 3-(6-{[(1S)-1-(4-fluorophenyl)ethyl]amino}pyrimidin-4-yl)pyrazolo[1,5-a]pyrimidin-2-amine, Tyrosine-protein kinase JAK2 | | Authors: | Zuccola, H.J, Ledeboer, M.W, Pierce, A.C. | | Deposit date: | 2009-08-14 | | Release date: | 2009-11-10 | | Last modified: | 2013-04-03 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | 2-Aminopyrazolo[1,5-a]pyrimidines as potent and selective inhibitors of JAK2.
Bioorg.Med.Chem.Lett., 19, 2009
|
|
7B16
 | | TRPC4 in complex with inhibitor GFB-9289 | | Descriptor: | 2-(HEXADECANOYLOXY)-1-[(PHOSPHONOOXY)METHYL]ETHYL HEXADECANOATE, 5-chloranyl-4-(4-cyclohexyl-3-oxidanylidene-piperazin-1-yl)-1~{H}-pyridazin-6-one, CALCIUM ION, ... | | Authors: | Vinayagam, D, Quentin, D, Sistel, O, Merino, F, Stabrin, M, Hofnagel, O, Ledeboer, M.W, Malojcic, G, Raunser, S. | | Deposit date: | 2020-11-23 | | Release date: | 2020-12-09 | | Method: | ELECTRON MICROSCOPY (3.15 Å) | | Cite: | Structural basis of TRPC4 regulation by calmodulin and pharmacological agents.
Elife, 9, 2020
|
|
7B0S
 | | TRPC4 in complex with inhibitor GFB-8438 | | Descriptor: | (2R)-3-(phosphonooxy)propane-1,2-diyl dihexanoate, 5-chloranyl-4-[3-oxidanylidene-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1~{H}-pyridazin-6-one, CALCIUM ION, ... | | Authors: | Vinayagam, D, Quentin, D, Sistel, O, Merino, F, Stabrin, M, Hofnagel, O, Ledeboer, M.W, Malojcic, G, Raunser, S. | | Deposit date: | 2020-11-21 | | Release date: | 2020-12-09 | | Method: | ELECTRON MICROSCOPY (3.6 Å) | | Cite: | Structural basis of TRPC4 regulation by calmodulin and pharmacological agents.
Elife, 9, 2020
|
|
7B0J
 | | TRPC4 in LMNG detergent | | Descriptor: | 2-(HEXADECANOYLOXY)-1-[(PHOSPHONOOXY)METHYL]ETHYL HEXADECANOATE, CALCIUM ION, Transient receptor potential cation channel subfamily c member 4a | | Authors: | Vinayagam, D, Quentin, D, Sistel, O, Merino, F, Stabrin, M, Hofnagel, O, Ledeboer, M.W, Malojcic, G, Raunser, S. | | Deposit date: | 2020-11-20 | | Release date: | 2020-12-09 | | Method: | ELECTRON MICROSCOPY (2.85 Å) | | Cite: | Structural basis of TRPC4 regulation by calmodulin and pharmacological agents.
Elife, 9, 2020
|
|
7B1G
 | | TRPC4 in complex with Calmodulin | | Descriptor: | (2R)-3-(phosphonooxy)propane-1,2-diyl dihexanoate, CALCIUM ION, Calmodulin-1, ... | | Authors: | Vinayagam, D, Quentin, D, Sistel, O, Merino, F, Stabrin, M, Hofnagel, O, Ledeboer, M.W, Malojcic, G, Raunser, S. | | Deposit date: | 2020-11-24 | | Release date: | 2020-12-09 | | Method: | ELECTRON MICROSCOPY (3.6 Å) | | Cite: | Structural basis of TRPC4 regulation by calmodulin and pharmacological agents.
Elife, 9, 2020
|
|
7B05
 | | TRPC4 in complex with inhibitor GFB-8749 | | Descriptor: | (2R)-3-(phosphonooxy)propane-1,2-diyl dihexanoate, 4-[4-[[4,4-bis(fluoranyl)cyclohexyl]methyl]-3-oxidanylidene-piperazin-1-yl]-5-chloranyl-1~{H}-pyridazin-6-one, CALCIUM ION, ... | | Authors: | Vinayagam, D, Quentin, D, Sistel, O, Merino, F, Stabrin, M, Hofnagel, O, Ledeboer, M.W, Malojcic, G, Raunser, S. | | Deposit date: | 2020-11-18 | | Release date: | 2020-12-09 | | Method: | ELECTRON MICROSCOPY (3.8 Å) | | Cite: | Structural basis of TRPC4 regulation by calmodulin and pharmacological agents.
Elife, 9, 2020
|
|
4YTF
 | | Discovery of VX-509 (Decernotinib): A Potent and Selective Janus kinase (JAK) 3 Inhibitor for the Treatment of Autoimmune Diseases | | Descriptor: | N~2~-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-L-alaninamide, Tyrosine-protein kinase JAK2 | | Authors: | Farmer, L, Ledeboer, M.W, Zuccola, H.J. | | Deposit date: | 2015-03-17 | | Release date: | 2015-08-12 | | Last modified: | 2015-10-07 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Discovery of VX-509 (Decernotinib): A Potent and Selective Janus Kinase 3 Inhibitor for the Treatment of Autoimmune Diseases.
J.Med.Chem., 58, 2015
|
|
4XX5
 | | Structure of PI3K gamma in complex with an inhibitor | | Descriptor: | N-[5-(5-methoxypyridin-3-yl)-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-yl]acetamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | | Authors: | Collier, P.N, Messersmith, D, Le Tiran, A, Bandarage, U.K, Boucher, C, Come, J, Cottrell, K.M, Damagnez, V, Doran, J.D, Griffith, J.P, Khare-Pandit, S, Krueger, E.B, Ledeboer, M.W, Ledford, B, Liao, Y, Mahajan, S, Moody, C.S, Wang, T, Xu, J, Aronov, A.M. | | Deposit date: | 2015-01-29 | | Release date: | 2015-08-05 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.76 Å) | | Cite: | Structure of PI3K gamma in complex with an inhibitor
To Be Published
|
|
4XZ4
 | | Structure of PI3K gamma in complex with an inhibitor | | Descriptor: | N-[5-(6-methoxypyrazin-2-yl)-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-yl]acetamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | | Authors: | Collier, P.N, Messersmith, D, Le Tiran, A, Bandarage, U.K, Boucher, C, Come, J, Cottrell, K.M, Damagnez, V, Doran, J.D, Griffith, J.P, Khare-Pandit, S, Krueger, E.B, Ledeboer, M.W, Ledford, B, Liao, Y, Mahajan, S, Moody, C.S, Wang, T, Xu, J, Aronov, A.M. | | Deposit date: | 2015-02-03 | | Release date: | 2016-02-03 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Structure of PI3K gamma in complex with an inhibitor
To Be Published
|
|
3JY9
 | | Janus Kinase 2 Inhibitors | | Descriptor: | (3S)-3-(4-hydroxyphenyl)-1,5-dihydro-1,5,12-triazabenzo[4,5]cycloocta[1,2,3-cd]inden-4(3H)-one, SODIUM ION, Tyrosine-protein kinase JAK2 | | Authors: | Zuccola, H.J, Ledeboer, M.W, Pierce, A.C. | | Deposit date: | 2009-09-21 | | Release date: | 2009-12-01 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Janus kinase 2 inhibitors. Synthesis and characterization of a novel polycyclic azaindole.
J.Med.Chem., 52, 2009
|
|
3KCK
 | | A Novel Chemotype of Kinase Inhibitors | | Descriptor: | 3-chloro-4-(4H-3,4,7-triazadibenzo[cd,f]azulen-6-yl)phenol, Tyrosine-protein kinase JAK2 | | Authors: | Zuccola, H.J, Wang, T, Ledeboer, M.W. | | Deposit date: | 2009-10-21 | | Release date: | 2009-11-24 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | A novel chemotype of kinase inhibitors: Discovery of 3,4-ring fused 7-azaindoles and deazapurines as potent JAK2 inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
|
|
5JUN
 | | PB2 bound to an azaindole inhibitor | | Descriptor: | (3~{R})-3-[[5-fluoranyl-2-(5-fluoranyl-1~{H}-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-(1-methylcyclobutyl)propanoic acid, Polymerase basic protein 2 | | Authors: | Jacobs, M.D. | | Deposit date: | 2016-05-10 | | Release date: | 2017-05-17 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.69 Å) | | Cite: | Discovery of Novel, Orally Bioavailable beta-Amino Acid Azaindole Inhibitors of Influenza PB2.
ACS Med Chem Lett, 8, 2017
|
|
4YTI
 | |
4YTC
 | |
5JUR
 | | PB2 bound to an azaindole inhibitor | | Descriptor: | (3~{R})-3-[[5-fluoranyl-2-(5-fluoranyl-1~{H}-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethyl-pentanoic acid, Polymerase basic protein 2 | | Authors: | Jacobs, M.D. | | Deposit date: | 2016-05-10 | | Release date: | 2017-03-01 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.93 Å) | | Cite: | Discovery of Novel, Orally Bioavailable beta-Amino Acid Azaindole Inhibitors of Influenza PB2.
ACS Med Chem Lett, 8, 2017
|
|
4NCM
 | | Influenza polymerase basic protein 2 (PB2) bound to a small-molecule inhibitor | | Descriptor: | N~2~-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N,N-dimethyl-L-alaninamide, Polymerase basic protein 2 | | Authors: | Jacobs, M.D. | | Deposit date: | 2013-10-24 | | Release date: | 2014-07-30 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.82 Å) | | Cite: | Discovery of a Novel, First-in-Class, Orally Bioavailable Azaindole Inhibitor (VX-787) of Influenza PB2.
J.Med.Chem., 57, 2014
|
|
4NCE
 | | Influenza polymerase basic protein 2 (PB2) bound to 7-methyl-GTP | | Descriptor: | 7N-METHYL-8-HYDROGUANOSINE-5'-TRIPHOSPHATE, 9,10-dioxo-9,10-dihydroanthracene-2,6-disulfonic acid, Polymerase basic protein 2 | | Authors: | Jacobs, M.D. | | Deposit date: | 2013-10-24 | | Release date: | 2014-07-30 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Discovery of a Novel, First-in-Class, Orally Bioavailable Azaindole Inhibitor (VX-787) of Influenza PB2.
J.Med.Chem., 57, 2014
|
|
4P1U
 | |
5BUH
 | | Influenza PB2 bound to a hydroxymethyl azaindole inhibitor | | Descriptor: | N-[(1R,3S)-3-({5-fluoro-2-[5-fluoro-2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl}amino)cyclohexyl]pyrrolidine-1-carboxamide, Polymerase basic protein 2 | | Authors: | Jacobs, M.D. | | Deposit date: | 2015-06-03 | | Release date: | 2016-06-08 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Novel 2-Substituted 7-Azaindole and 7-Azaindazole Analogues as Potential Antiviral Agents for the Treatment of Influenza.
ACS Med Chem Lett, 8, 2017
|
|
5F79
 | | Influenza PB2 bound to an azaindole inhibitor | | Descriptor: | N-[(1R,3S)-3-({5-fluoro-2-[5-fluoro-2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl}amino)cyclohexyl]pyrrolidine-1-carboxamide, Polymerase basic protein 2 | | Authors: | Jacobs, M.D. | | Deposit date: | 2015-12-07 | | Release date: | 2016-12-07 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Novel 2-Substituted 7-Azaindole and 7-Azaindazole Analogues as Potential Antiviral Agents for the Treatment of Influenza.
ACS Med Chem Lett, 8, 2017
|
|
4YD0
 | | Influenza polymerase basic protein 2 (PB2) bound to an azaindole-tetrazole inhibitor | | Descriptor: | 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(1R,2S,3S,4R)-3-(1H-tetrazol-5-yl)bicyclo[2.2.2]oct-2-yl]pyrimidin-4-amine, Polymerase basic protein 2 | | Authors: | Jacobs, M.D. | | Deposit date: | 2015-02-20 | | Release date: | 2015-04-15 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.62 Å) | | Cite: | Isosteric replacements of the carboxylic acid of drug candidate VX-787: Effect of charge on antiviral potency and kinase activity of azaindole-based influenza PB2 inhibitors.
Bioorg.Med.Chem.Lett., 25, 2015
|
|
