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Computationally docked structures of congeneric ligands similar to BDBM19149. This Compound is an exact match to PDB HET ID SHH in crystal structure 1T69, and this crystal structure was used to guide the docking calculations.
Protein 1T69
Reference SHH, BDBM19149
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM19149 1T69-results_19149.mol2 5.6825 440;820;1200;>300;960;1020;232;2185;>1;1500;1480;1600;2000;45;1989;5406800;1200;580;2900
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of SHH from the 1T69 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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