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Computationally docked structures of congeneric ligands similar to BDBM26986. This Compound is an exact match to PDB HET ID BCT in crystal structure 2VVB, and this crystal structure was used to guide the docking calculations.
Protein 2VVB
Reference BCT, BDBM26986
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM26987 2VVB-results_26987.mol2 7.6463 73000000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of BCT from the 2VVB 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.