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Computationally docked structures of congeneric ligands similar to BDBM30192. This Compound is an exact match to PDB HET ID F10 in crystal structure 3FXW, and this crystal structure was used to guide the docking calculations.
Protein 3FXW
Reference F10, BDBM30192
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM27344 3FXW-results_27344.mol2 6.4468 57700
BDBM30178 3FXW-results_30178.mol2 8.8561 660
BDBM30185 3FXW-results_30185.mol2 9.4152 210
BDBM30192 3FXW-results_30192.mol2 8.9260 1100
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of F10 from the 3FXW 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.