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Computationally docked structures of congeneric ligands similar to BDBM50057763. This Compound is an exact match to PDB HET ID SPM in crystal structure 3KWA, and this crystal structure was used to guide the docking calculations.
Protein 3KWA
Reference SPM, BDBM50057763
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50009353 3KWA-results_50009353.mol2 4.8678 1110
BDBM50323740 3KWA-results_50323740.mol2 5.8826 34400
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of SPM from the 3KWA 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.