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Computationally docked structures of congeneric ligands similar to BDBM50100954. This Compound is an exact match to PDB HET ID LT3 in crystal structure 3HCC, and this crystal structure was used to guide the docking calculations.
Protein 3HCC
Reference LT3, BDBM50100954
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50020491 3HCC-results_50020491.mol2 3.6919 730000
BDBM50100954 3HCC-results_50100954.mol2 6.4716 10000;16000;13000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of LT3 from the 3HCC 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.