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Computationally docked structures of congeneric ligands similar to BDBM92760. This Compound is an exact match to PDB HET ID 3LI in crystal structure 3STR, and this crystal structure was used to guide the docking calculations.
Protein 3STR
Reference 3LI, BDBM92760
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM92760 3STR-results_92760.mol2 16.4408 334
BDBM92761 3STR-results_92761.mol2 9.9133 117
BDBM92764 3STR-results_92764.mol2 10.6092 213
BDBM92765 3STR-results_92765.mol2 12.5697 650
BDBM92766 3STR-results_92766.mol2 13.1517 54
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 3LI from the 3STR 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.