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Computationally docked structures of congeneric ligands similar to BDBM50385147. This Compound is an exact match to PDB HET ID 7PQ in crystal structure 4EC0, and this crystal structure was used to guide the docking calculations.
Protein 4EC0
Reference 7PQ, BDBM50385147
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50385142 4EC0-results_50385142.mol2 6.9590 2
BDBM50385143 4EC0-results_50385143.mol2 5.2419 274
BDBM50385144 4EC0-results_50385144.mol2 7.1147 8
BDBM50385145 4EC0-results_50385145.mol2 7.6597 662
BDBM50385146 4EC0-results_50385146.mol2 8.1882 1480
BDBM50385147 4EC0-results_50385147.mol2 9.6587 845
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 7PQ from the 4EC0 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.