Computationally docked structures of congeneric ligands similar to BDBM14350. This Compound is an exact match to PDB HET ID CR9 in crystal structure 1O5C, and this crystal structure was used to guide the docking calculations.
Protein 1O5C
Reference CR9, BDBM14350
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM14144 1O5C-results_14144.mol2 8.08234400
BDBM14145 1O5C-results_14145.mol2 7.14093900
BDBM14148 1O5C-results_14148.mol2 6.880723000
BDBM14333 1O5C-results_14333.mol2 7.320039000
BDBM14350 1O5C-results_14350.mol2 7.59476000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of CR9 from the 1O5C 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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