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Computationally docked structures of congeneric ligands similar to BDBM32641. This Compound is an exact match to PDB HET ID OA2 in crystal structure 2W6N, and this crystal structure was used to guide the docking calculations.
Protein 2W6N
Reference OA2, BDBM32641
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM32640 2W6N-results_32640.mol2 9.8205 1290
BDBM32641 2W6N-results_32641.mol2 11.6158 125
BDBM32642 2W6N-results_32642.mol2 11.3659 7
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of OA2 from the 2W6N 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.