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Computationally docked structures of congeneric ligands similar to BDBM50108563. This Compound is an exact match to PDB HET ID ARZ in crystal structure 3MHC, and this crystal structure was used to guide the docking calculations.
Protein 3MHC
Reference ARZ, BDBM50108563
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50108563 3MHC-results_50108563.mol2 4.6280 10;11
BDBM50323341 3MHC-results_50323341.mol2 4.7105 8;9
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of ARZ from the 3MHC 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.
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