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Computationally docked structures of congeneric ligands similar to BDBM50078347. This Compound is an exact match to PDB HET ID C78 in crystal structure 1CJ1, and this crystal structure was used to guide the docking calculations.
Protein 1CJ1
Reference C78, BDBM50078347
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50064333 1CJ1-results_50064333.mol2 12.2601 1;0.00
BDBM50075017 1CJ1-results_50075017.mol2 13.3684 7
BDBM50078346 1CJ1-results_50078346.mol2 10.5311 >5000
BDBM50078347 1CJ1-results_50078347.mol2 13.1542 2
BDBM50078348 1CJ1-results_50078348.mol2 12.2488 1
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of C78 from the 1CJ1 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.