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Computationally docked structures of congeneric ligands similar to BDBM11460. This Compound is an exact match to PDB HET ID I17 in crystal structure 1G5S, and this crystal structure was used to guide the docking calculations.
Protein 1G5S
Reference I17, BDBM11460
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM5718 1G5S-results_5718.mol2 5.1557 7000
BDBM7533 1G5S-results_7533.mol2 7.1731 370;220;140
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of I17 from the 1G5S 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.