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Computationally docked structures of congeneric ligands similar to BDBM50299576. This Compound is an exact match to PDB HET ID MFS in crystal structure 3HKN, and this crystal structure was used to guide the docking calculations.
Protein 3HKN
Reference MFS, BDBM50299576
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50299581 3HKN-results_50299581.mol2 3.2442 3920
BDBM50299582 3HKN-results_50299582.mol2 2.3562 4100
BDBM50314532 3HKN-results_50314532.mol2 3.0628 16
BDBM50314534 3HKN-results_50314534.mol2 5.6518 15
BDBM50314537 3HKN-results_50314537.mol2 3.8946 15
BDBM50314541 3HKN-results_50314541.mol2 4.2451 74
BDBM50314546 3HKN-results_50314546.mol2 4.0636 56
BDBM50314555 3HKN-results_50314555.mol2 3.3166 15
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of MFS from the 3HKN 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.