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Computationally docked structures of congeneric ligands similar to BDBM24066. This Compound is an exact match to PDB HET ID L47 in crystal structure 1YRS, and this crystal structure was used to guide the docking calculations.
Protein 1YRS
Reference L47, BDBM24066
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM24066 1YRS-results_24066.mol2 4.3630 450
BDBM50164860 1YRS-results_50164860.mol2 6.8583 51
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of L47 from the 1YRS 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.