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Computationally docked structures of congeneric ligands similar to BDBM50198309. This Compound is an exact match to PDB HET ID NAT in crystal structure 1X88, and this crystal structure was used to guide the docking calculations.
Protein 1X88
Reference NAT, BDBM50198309
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50198309 1X88-results_50198309.mol2 7.0400 20730;10000
BDBM50216498 1X88-results_50216498.mol2 7.0748 23000;11500
BDBM50216501 1X88-results_50216501.mol2 3.7668 4500;11500
BDBM50216505 1X88-results_50216505.mol2 4.8986 24000;10000
BDBM50216508 1X88-results_50216508.mol2 5.7611 62500;23000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of NAT from the 1X88 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.