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Computationally docked structures of congeneric ligands similar to BDBM26269. This Compound is an exact match to PDB HET ID C2U in crystal structure 3C3U, and this crystal structure was used to guide the docking calculations.
Protein 3C3U
Reference C2U, BDBM26269
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM26269 3C3U-results_26269.mol2 5.5779 66
BDBM50249792 3C3U-results_50249792.mol2 5.5530 2300
BDBM50330427 3C3U-results_50330427.mol2 1.5670 0.86100
BDBM50330428 3C3U-results_50330428.mol2 1.4540 1
BDBM50330429 3C3U-results_50330429.mol2 0.0520 3
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of C2U from the 3C3U 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.