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Computationally docked structures of congeneric ligands similar to BDBM50329018. This Compound is an exact match to PDB HET ID SSR in crystal structure 3OOT, and this crystal structure was used to guide the docking calculations.
Protein 3OOT
Reference SSR, BDBM50329018
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50329009 3OOT-results_50329009.mol2 14.7452 24
BDBM50329010 3OOT-results_50329010.mol2 13.5846 31
BDBM50329015 3OOT-results_50329015.mol2 11.7018 12
BDBM50329016 3OOT-results_50329016.mol2 11.9363 4
BDBM50329017 3OOT-results_50329017.mol2 12.4220 4
BDBM50329018 3OOT-results_50329018.mol2 13.5459 2
BDBM50329027 3OOT-results_50329027.mol2 11.0591 9350
BDBM50329046 3OOT-results_50329046.mol2 11.7599 91
BDBM50329047 3OOT-results_50329047.mol2 11.6958 9
BDBM50329048 3OOT-results_50329048.mol2 12.0469 18
BDBM50352905 3OOT-results_50352905.mol2 11.8719 88
BDBM50419724 3OOT-results_50419724.mol2 14.0673 427
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of SSR from the 3OOT 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.