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Computationally docked structures of congeneric ligands similar to BDBM10868. This Compound is an exact match to PDB HET ID 1SA in crystal structure 2HNC, and this crystal structure was used to guide the docking calculations.
Protein 2HNC
Reference 1SA, BDBM10868
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM10868 2HNC-results_10868.mol2 3.4154 60;600002750;7400;3500;3600;2900;3200
BDBM10880 2HNC-results_10880.mol2 3.7196 122800;4500;3800;10;2917;7;38;46;10;18
BDBM11048 2HNC-results_11048.mol2 2.6127 61
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 1SA from the 2HNC 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.