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Computationally docked structures of congeneric ligands similar to BDBM13174. This Compound is an exact match to PDB HET ID 997 in crystal structure 1TFT, and this crystal structure was used to guide the docking calculations.
Protein 1TFT
Reference 997, BDBM13174
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM13166 1TFT-results_13166.mol2 8.6246 12
BDBM13167 1TFT-results_13167.mol2 7.3020 706
BDBM13174 1TFT-results_13174.mol2 10.3963 5
BDBM13176 1TFT-results_13176.mol2 9.6505 6
BDBM13177 1TFT-results_13177.mol2 8.2591 >1000
BDBM13178 1TFT-results_13178.mol2 9.1985 >1000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 997 from the 1TFT 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.