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Computationally docked structures of congeneric ligands similar to BDBM11315. This Compound is an exact match to PDB HET ID MNY in crystal structure 1M2R, and this crystal structure was used to guide the docking calculations.
Protein 1M2R
Reference MNY, BDBM11315
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM11313 1M2R-results_11313.mol2 3.4123 780
BDBM11315 1M2R-results_11315.mol2 6.0114 350
BDBM11316 1M2R-results_11316.mol2 3.6012 >40000
BDBM11318 1M2R-results_11318.mol2 4.2309 1850
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of MNY from the 1M2R 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.