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Computationally docked structures of congeneric ligands similar to BDBM31913. This Compound is an exact match to PDB HET ID CAR in crystal structure 3ERN, and this crystal structure was used to guide the docking calculations.
Protein 3ERN
Reference CAR, BDBM31913
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM31909 3ERN-results_31909.mol2 7.0295 20500000
BDBM31910 3ERN-results_31910.mol2 6.0029 900000
BDBM31913 3ERN-results_31913.mol2 10.3435 18910000
BDBM31914 3ERN-results_31914.mol2 6.6865 2020000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of CAR from the 3ERN 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.