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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 5.9143 365
BDBM50318582 2X6E-results_50318582.mol2 7.2353 258
BDBM50318586 2X6E-results_50318586.mol2 6.9039 55
BDBM50318594 2X6E-results_50318594.mol2 8.9422 17
BDBM50318595 2X6E-results_50318595.mol2 1.9373 2
BDBM50318603 2X6E-results_50318603.mol2 9.3317 10
BDBM50318604 2X6E-results_50318604.mol2 8.6182 14
BDBM50318605 2X6E-results_50318605.mol2 8.4101 10
BDBM50318607 2X6E-results_50318607.mol2 9.2826 30
BDBM50335607 2X6E-results_50335607.mol2 1.9470 14
BDBM50335608 2X6E-results_50335608.mol2 8.5137 10
BDBM50335609 2X6E-results_50335609.mol2 8.1813 15
BDBM50335610 2X6E-results_50335610.mol2 9.0549 10
BDBM50335611 2X6E-results_50335611.mol2 8.5939 10
*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.