3EQP

Crystal Structure of Ack1 with compound T95

Summary for 3EQP

• Entry DOI: 10.2210/pdb3eqp/pdb
• Related: 3EQR
• Descriptor: Activated CDC42 kinase 1, N-(2,6-dimethylphenyl)-4-(2-ethoxyphenoxy)-2-({4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl}amino)pyrimidine-5-carboxamide, CHLORIDE ION, ... (4 entities in total)
• Functional Keywords: ack1, alternative splicing, atp-binding, cell membrane, kinase, magnesium, membrane, metal-binding, nucleotide-binding, phosphoprotein, polymorphism, sh3 domain, transferase, tyrosine-protein kinase
• Biological source: Homo sapiens (Human)
• Cellular location: Cell membrane: Q07912
• Total number of polymer chains: 2
• Total formula weight: 64277.63

Authors

Liu, J.,Wang, Z.,Walker, N.P.C. (deposition date: 2008-10-01, release date: 2008-12-02, Last modification date: 2023-12-27)

Primary citation

Kopecky, D.J.,Hao, X.,Chen, Y.,Fu, J.,Jiao, X.,Jaen, J.C.,Cardozo, M.G.,Liu, J.,Wang, Z.,Walker, N.P.,Wesche, H.,Li, S.,Farrelly, E.,Xiao, S.H.,Kayser, F.
Identification and optimization of N3,N6-diaryl-1H-pyrazolo[3,4-d]pyrimidine-3,6-diamines as a novel class of ACK1 inhibitors.
Bioorg.Med.Chem.Lett., 18:6352-6356, 2008

PubMed Abstract: A new series of pyrazolo[3,4-d]pyrimidine-3,6-diamines was designed and synthesized as potent and selective inhibitors of the nonreceptor tyrosine kinase, ACK1. These compounds arose from efforts to rigidify an earlier series of N-aryl pyrimidine-5-carboxamides. The synthesis and structure-activity relationships of this new series of inhibitors are reported. The most promising compounds were also profiled for their pharmacokinetic properties.

PubMed: 18993068
DOI: 10.1016/j.bmcl.2008.10.092

Experimental method

X-RAY DIFFRACTION (2.3 Å)