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 4.845015
BDBM50167329 3MHM-results_50167329.mol2 5.410014
BDBM50329761 3MHM-results_50329761.mol2 5.3392170
BDBM50329764 3MHM-results_50329764.mol2 5.902524;43
BDBM50329766 3MHM-results_50329766.mol2 3.6595170
BDBM50329767 3MHM-results_50329767.mol2 7.2425100
BDBM50329768 3MHM-results_50329768.mol2 5.876816
BDBM50329770 3MHM-results_50329770.mol2 6.965450;56
BDBM50329771 3MHM-results_50329771.mol2 4.973170;150
BDBM50329772 3MHM-results_50329772.mol2 6.1959200
*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.
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