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Computationally docked structures of congeneric ligands similar to BDBM15338. This Compound is an exact match to PDB HET ID 7CA in crystal structure 2H44, and this crystal structure was used to guide the docking calculations.
Protein 2H44
Reference 7CA, BDBM15338
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM15338 2H44-results_15338.mol2 16.2735 1700
BDBM50240972 2H44-results_50240972.mol2 10.4330 1290
BDBM50272526 2H44-results_50272526.mol2 14.1086 160
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 7CA from the 2H44 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.