Computationally docked structures of congeneric ligands similar to BDBM50200392. This Compound is an exact match to PDB HET ID CC3 in crystal structure 2NP8, and this crystal structure was used to guide the docking calculations.
Protein 2NP8
Reference CC3, BDBM50200392
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM31838 2NP8-results_31838.mol2 5.3980180
BDBM31841 2NP8-results_31841.mol2 6.236713
BDBM31843 2NP8-results_31843.mol2 3.782559
BDBM31849 2NP8-results_31849.mol2 6.1010680
BDBM31867 2NP8-results_31867.mol2 5.5438180
BDBM31878 2NP8-results_31878.mol2 7.292450
BDBM92809 2NP8-results_92809.mol2 5.46321773
BDBM92832 2NP8-results_92832.mol2 7.316471
BDBM50200392 2NP8-results_50200392.mol2 7.166842
BDBM50200393 2NP8-results_50200393.mol2 6.1677931
BDBM50200394 2NP8-results_50200394.mol2 7.0183>10000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of CC3 from the 2NP8 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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