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Computationally docked structures of congeneric ligands similar to BDBM92455. This Compound is an exact match to PDB HET ID 609 in crystal structure 2ZV2, and this crystal structure was used to guide the docking calculations.
Protein 2ZV2
Reference 609, BDBM92455
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM92455 2ZV2-results_92455.mol2 9.6375 500;40;10
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 609 from the 2ZV2 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.