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Computationally docked structures of congeneric ligands similar to BDBM50329767. This Compound is an exact match to PDB HET ID J75 in crystal structure 3MHM, and this crystal structure was used to guide the docking calculations.
Protein 3MHM
Reference J75, BDBM50329767
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50153976 3MHM-results_50153976.mol2 4.8450 15
BDBM50167329 3MHM-results_50167329.mol2 5.4100 14
BDBM50329761 3MHM-results_50329761.mol2 5.3392 170
BDBM50329764 3MHM-results_50329764.mol2 5.9025 24;43
BDBM50329766 3MHM-results_50329766.mol2 3.6595 170
BDBM50329767 3MHM-results_50329767.mol2 7.2425 100
BDBM50329768 3MHM-results_50329768.mol2 5.8768 16
BDBM50329770 3MHM-results_50329770.mol2 6.9654 50;56
BDBM50329771 3MHM-results_50329771.mol2 4.9731 70;150
BDBM50329772 3MHM-results_50329772.mol2 6.1959 200
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of J75 from the 3MHM 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.