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Computationally docked structures of congeneric ligands similar to BDBM1542. This Compound is an exact match to PDB HET ID 3FT in crystal structure 2BXV, and this crystal structure was used to guide the docking calculations.
Protein 2BXV
Reference 3FT, BDBM1542
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM16111 2BXV-results_16111.mol2 9.5033 134
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 3FT from the 2BXV 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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