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Computationally docked structures of congeneric ligands similar to BDBM33394. This Compound is an exact match to PDB HET ID D09 in crystal structure 3K47, and this crystal structure was used to guide the docking calculations.
Protein 3K47
Reference D09, BDBM33394
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM33394 3K47-results_33394.mol2 6.9792 14500
BDBM33402 3K47-results_33402.mol2 6.9710 162000
BDBM33403 3K47-results_33403.mol2 7.0132 3200
BDBM33404 3K47-results_33404.mol2 6.6218 3700
BDBM33405 3K47-results_33405.mol2 6.8975 187000
BDBM33406 3K47-results_33406.mol2 6.6708 35400
BDBM33407 3K47-results_33407.mol2 7.3644 44500
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of D09 from the 3K47 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.