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Computationally docked structures of congeneric ligands similar to BDBM50163110. This Compound is an exact match to PDB HET ID F21 in crystal structure 2G72, and this crystal structure was used to guide the docking calculations.
Protein 2G72
Reference F21, BDBM50163110
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50151337 2G72-results_50151337.mol2 8.9140 36000
BDBM50151338 2G72-results_50151338.mol2 9.6412 560
BDBM50151344 2G72-results_50151344.mol2 9.5118 3400
BDBM50163107 2G72-results_50163107.mol2 9.1541 790
BDBM50163110 2G72-results_50163110.mol2 8.8831 610
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of F21 from the 2G72 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.