Kinase Chemistry – Just a year and a half behind the times.

PDB Update

Posted by kinasepro on October 30, 2007

Merck (WP) Chk1, 2R0U: BMCL

6-(3-aminopropyl)-4-(3-hydroxyphenyl)-9-(1H- pyrazol-4-yl)benzo[h]isoquinolin-1(2H)-one

6 Responses to “PDB Update”

  1. Phenol again

  2. If it gets any flatter it’s going to make an appearance in Carbon-based curiosities.

  3. sks said

    Q: In the BMCL, the depicted X-ray struture delinates the double and single bonds, can you actually be that accurate or is it an “artistic impression”?

  4. Double bonds or not, it’s still flat! Would madam like some AH receptor agonism with her kinase inhibition? Hydroxy pyridines usually prefer the pyridone tautomer and this reing fusion will not change that. The pyrazole tautomerism is finely balanced and it’ll do whatever the protein tells it to do.

  5. Wavefunction said

    When you download and view the PDB file with some programs, usually none of the multiple bonds or hydrogens are there. You have to add them.

  6. Chemical Proteomics Identifies Unanticipated Targets of Clinical Kinase Inhibitors
    Authors: Eric C. Peters and Nathanael S. Gray
    DOI: 10.1021/cb700203j

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