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Computationally docked structures of congeneric ligands similar to BDBM29278. This Compound is an exact match to PDB HET ID LSA in crystal structure 2Q38, and this crystal structure was used to guide the docking calculations.
Protein 2Q38
Reference LSA, BDBM29278
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM10871 2Q38-results_10871.mol2 5.7809 46;33;30;133;46000;33000
BDBM10900 2Q38-results_10900.mol2 5.5640 104
BDBM12153 2Q38-results_12153.mol2 5.0891 338
BDBM12155 2Q38-results_12155.mol2 5.3510 92
BDBM16659 2Q38-results_16659.mol2 4.8517 40
BDBM29278 2Q38-results_29278.mol2 4.3681 5959;5950;5950000
BDBM50247721 2Q38-results_50247721.mol2 5.0370 100
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of LSA from the 2Q38 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.