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Computationally docked structures of congeneric ligands similar to BDBM14777. This Compound is an exact match to PDB HET ID CIA in crystal structure 1UDU, and this crystal structure was used to guide the docking calculations.
Protein 1UDU
Reference CIA, BDBM14777
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM14777 1UDU-results_14777.mol2 7.5671 1;7;4;3;5;9
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of CIA from the 1UDU 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.