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Computationally docked structures of congeneric ligands similar to BDBM50385144. This Compound is an exact match to PDB HET ID 0O5 in crystal structure 4EDZ, and this crystal structure was used to guide the docking calculations.
Protein 4EDZ
Reference 0O5, BDBM50385144
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50385142 4EDZ-results_50385142.mol2 7.3000 2
BDBM50385143 4EDZ-results_50385143.mol2 5.0277 274
BDBM50385144 4EDZ-results_50385144.mol2 8.1911 8
BDBM50385145 4EDZ-results_50385145.mol2 6.8914 662
BDBM50385146 4EDZ-results_50385146.mol2 8.6073 1480
BDBM50385147 4EDZ-results_50385147.mol2 8.6995 845
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 0O5 from the 4EDZ 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.