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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 5.3980 180
BDBM31841 2NP8-results_31841.mol2 6.2367 13
BDBM31843 2NP8-results_31843.mol2 3.7825 59
BDBM31849 2NP8-results_31849.mol2 6.1010 680
BDBM31867 2NP8-results_31867.mol2 5.5438 180
BDBM31878 2NP8-results_31878.mol2 7.2924 50
BDBM92809 2NP8-results_92809.mol2 5.4632 1773
BDBM92832 2NP8-results_92832.mol2 7.3164 71
BDBM50200392 2NP8-results_50200392.mol2 7.1668 42
BDBM50200393 2NP8-results_50200393.mol2 6.1677 931
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.