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Computationally docked structures of congeneric ligands similar to BDBM10849. This Compound is an exact match to PDB HET ID CFF in crystal structure 2A3B, and this crystal structure was used to guide the docking calculations.
Protein 2A3B
Reference CFF, BDBM10849
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM10847 2A3B-results_10847.mol2 2.0644 1500000
BDBM10849 2A3B-results_10849.mol2 2.8115 469000
BDBM10850 2A3B-results_10850.mol2 4.8911 43000
BDBM50388141 2A3B-results_50388141.mol2 3.9940 4800
BDBM50388142 2A3B-results_50388142.mol2 6.1188 9000
BDBM50388143 2A3B-results_50388143.mol2 6.4800 5700
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of CFF from the 2A3B 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.