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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 3C0Z, and this crystal structure was used to guide the docking calculations.
Protein 3C0Z
Reference SHH, BDBM19149
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM19149 3C0Z-results_19149.mol2 5.1291 >33330;>1;2100036000
BDBM50341844 3C0Z-results_50341844.mol2 4.8543 36200
BDBM50341845 3C0Z-results_50341845.mol2 3.8001 >100000
BDBM50341848 3C0Z-results_50341848.mol2 6.9970 >100000
BDBM50341849 3C0Z-results_50341849.mol2 0.7468 >100000
BDBM50341850 3C0Z-results_50341850.mol2 2.9903 >100000
BDBM50341851 3C0Z-results_50341851.mol2 3.9041 23100
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of SHH from the 3C0Z 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.