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Computationally docked structures of congeneric ligands similar to BDBM50385146. This Compound is an exact match to PDB HET ID 9PQ in crystal structure 4EDY, and this crystal structure was used to guide the docking calculations.
Protein 4EDY
Reference 9PQ, BDBM50385146
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50385142 4EDY-results_50385142.mol2 6.9035 2
BDBM50385143 4EDY-results_50385143.mol2 4.7369 274
BDBM50385144 4EDY-results_50385144.mol2 5.3494 8
BDBM50385145 4EDY-results_50385145.mol2 7.3152 662
BDBM50385146 4EDY-results_50385146.mol2 8.8975 1480
BDBM50385147 4EDY-results_50385147.mol2 6.5370 845
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 9PQ from the 4EDY 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.