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Computationally docked structures of congeneric ligands similar to BDBM50336513. This Compound is an exact match to PDB HET ID XCF in crystal structure 3FYV, and this crystal structure was used to guide the docking calculations.
Protein 3FYV
Reference XCF, BDBM50336513
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM18070 3FYV-results_18070.mol2 6.2462 0.087;2;3
BDBM50336513 3FYV-results_50336513.mol2 4.8047 3
BDBM50336514 3FYV-results_50336514.mol2 6.0951 2
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of XCF from the 3FYV 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.