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Computationally docked structures of congeneric ligands similar to BDBM50385142. This Compound is an exact match to PDB HET ID 0O4 in crystal structure 4EE0, and this crystal structure was used to guide the docking calculations.
Protein 4EE0
Reference 0O4, BDBM50385142
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50385142 4EE0-results_50385142.mol2 6.5278 2
BDBM50385143 4EE0-results_50385143.mol2 4.8179 274
BDBM50385144 4EE0-results_50385144.mol2 6.7382 8
BDBM50385145 4EE0-results_50385145.mol2 6.5121 662
BDBM50385146 4EE0-results_50385146.mol2 6.9521 1480
BDBM50385147 4EE0-results_50385147.mol2 8.7866 845
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 0O4 from the 4EE0 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.