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Computationally docked structures of congeneric ligands similar to BDBM50132712. This Compound is an exact match to PDB HET ID STI in crystal structure 3MS9, and this crystal structure was used to guide the docking calculations.
Protein 3MS9
Reference STI, BDBM50132712
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM13530 3MS9-results_13530.mol2 16.9372 11
BDBM50323918 3MS9-results_50323918.mol2 11.0088 9
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of STI from the 3MS9 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.