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Computationally docked structures of congeneric ligands similar to BDBM31883. This Compound is an exact match to PDB HET ID REA in crystal structure 1CBR, and this crystal structure was used to guide the docking calculations.
Protein 1CBR
Reference REA, BDBM31883
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50031459 1CBR-results_50031459.mol2 8.2303 >200
BDBM50031460 1CBR-results_50031460.mol2 7.9719 0.30
BDBM50035477 1CBR-results_50035477.mol2 8.2818 1
BDBM50053093 1CBR-results_50053093.mol2 5.6149 3
BDBM50053094 1CBR-results_50053094.mol2 5.6991 1
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of REA from the 1CBR 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.