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Computationally docked structures of congeneric ligands similar to BDBM50034993. This Compound is an exact match to PDB HET ID MIM in crystal structure 1IYK, and this crystal structure was used to guide the docking calculations.
Protein 1IYK
Reference MIM, BDBM50034993
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50034993 1IYK-results_50034993.mol2 17.4806 31
BDBM50057678 1IYK-results_50057678.mol2 18.3198 520
BDBM50057680 1IYK-results_50057680.mol2 19.9993 750
BDBM50057682 1IYK-results_50057682.mol2 17.8777 340
BDBM50057684 1IYK-results_50057684.mol2 19.1725 110
BDBM50057686 1IYK-results_50057686.mol2 17.5298 5000
BDBM50057689 1IYK-results_50057689.mol2 19.2754 750
BDBM50057693 1IYK-results_50057693.mol2 16.3176 190
BDBM50057701 1IYK-results_50057701.mol2 13.6593 110000
BDBM50057702 1IYK-results_50057702.mol2 18.4405 43
BDBM50057703 1IYK-results_50057703.mol2 14.2633 >10000
BDBM50057706 1IYK-results_50057706.mol2 7.2309 8200
BDBM50063542 1IYK-results_50063542.mol2 9.7568 20000
BDBM50291976 1IYK-results_50291976.mol2 16.9550 15300
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of MIM from the 1IYK 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.