Computationally docked structures of congeneric ligands similar to BDBM50335609. This Compound is an exact match to PDB HET ID YM4 in crystal structure 2X6E, and this crystal structure was used to guide the docking calculations.
Protein 2X6E
Reference YM4, BDBM50335609
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50318576 2X6E-results_50318576.mol2 5.9143365
BDBM50318582 2X6E-results_50318582.mol2 7.2353258
BDBM50318586 2X6E-results_50318586.mol2 6.903955
BDBM50318594 2X6E-results_50318594.mol2 8.942217
BDBM50318595 2X6E-results_50318595.mol2 1.93732
BDBM50318603 2X6E-results_50318603.mol2 9.331710
BDBM50318604 2X6E-results_50318604.mol2 8.618214
BDBM50318605 2X6E-results_50318605.mol2 8.410110
BDBM50318607 2X6E-results_50318607.mol2 9.282630
BDBM50335607 2X6E-results_50335607.mol2 1.947014
BDBM50335608 2X6E-results_50335608.mol2 8.513710
BDBM50335609 2X6E-results_50335609.mol2 8.181315
BDBM50335610 2X6E-results_50335610.mol2 9.054910
BDBM50335611 2X6E-results_50335611.mol2 8.593910
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of YM4 from the 2X6E is used as reference for docking the others.
CSV file for this table; mol2 file for the ligands.
Docked with Surflex v2710. Full input and output files are here.
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