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Computationally docked structures of congeneric ligands similar to BDBM50311540. This Compound is an exact match to PDB HET ID B86 in crystal structure 3IPX, and this crystal structure was used to guide the docking calculations.
Protein 3IPX
Reference B86, BDBM50311540
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50145605 3IPX-results_50145605.mol2 9.5396 1000000;360000
BDBM50311540 3IPX-results_50311540.mol2 11.3660 120000;>4000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of B86 from the 3IPX 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.