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Computationally docked structures of congeneric ligands similar to BDBM13166. This Compound is an exact match to PDB HET ID 998 in crystal structure 1TFQ, and this crystal structure was used to guide the docking calculations.
Protein 1TFQ
Reference 998, BDBM13166
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM13166 1TFQ-results_13166.mol2 7.8649 12
BDBM13167 1TFQ-results_13167.mol2 5.0865 706
BDBM13175 1TFQ-results_13175.mol2 8.4892 16
BDBM13177 1TFQ-results_13177.mol2 7.1527 >1000
BDBM13179 1TFQ-results_13179.mol2 7.3348 >1000
BDBM13180 1TFQ-results_13180.mol2 8.0654 >1000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 998 from the 1TFQ 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.