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Computationally docked structures of congeneric ligands similar to BDBM11444. This Compound is an exact match to PDB HET ID CT6 in crystal structure 2C68, and this crystal structure was used to guide the docking calculations.
Protein 2C68
Reference CT6, BDBM11444
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM8364 2C68-results_8364.mol2 3.8132 2
BDBM11444 2C68-results_11444.mol2 8.5819 1800
BDBM11457 2C68-results_11457.mol2 7.3121 26000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of CT6 from the 2C68 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.