Computationally docked structures of congeneric ligands similar to BDBM50001886. This Compound is an exact match to PDB HET ID TFP in crystal structure 1A29, and this crystal structure was used to guide the docking calculations.
Protein 1A29
Reference TFP, BDBM50001886
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50001888 1A29-results_50001888.mol2 2.8479 2500;80001240;3100
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of TFP from the 1A29 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.
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