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Computationally docked structures of congeneric ligands similar to BDBM50353594. This Compound is an exact match to PDB HET ID KRG in crystal structure 3SVH, and this crystal structure was used to guide the docking calculations.
Protein 3SVH
Reference KRG, BDBM50353594
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50353589 3SVH-results_50353589.mol2 1.7998 >200000
BDBM50353590 3SVH-results_50353590.mol2 3.1272 55700
BDBM50353591 3SVH-results_50353591.mol2 2.9923 86900
BDBM50353592 3SVH-results_50353592.mol2 2.5482 45400
BDBM50353593 3SVH-results_50353593.mol2 3.4859 49400
BDBM50353594 3SVH-results_50353594.mol2 4.5088 32200
BDBM50353595 3SVH-results_50353595.mol2 3.8486 12900
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of KRG from the 3SVH 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.