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Computationally docked structures of congeneric ligands similar to BDBM12028. This Compound is an exact match to PDB HET ID F18 in crystal structure 2CLX, and this crystal structure was used to guide the docking calculations.
Protein 2CLX
Reference F18, BDBM12028
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM12024 2CLX-results_12024.mol2 1.8865 >100000
BDBM12027 2CLX-results_12027.mol2 1.6016 >100000
BDBM12028 2CLX-results_12028.mol2 2.1688 69000
BDBM12029 2CLX-results_12029.mol2 2.8868 >100000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of F18 from the 2CLX 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.