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Computationally docked structures of congeneric ligands similar to BDBM10020. This Compound is an exact match to PDB HET ID 4TR in crystal structure 1XQ0, and this crystal structure was used to guide the docking calculations.
Protein 1XQ0
Reference 4TR, BDBM10020
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM10016 1XQ0-results_10016.mol2 2.4211 >1000
BDBM10017 1XQ0-results_10017.mol2 3.9263 27
BDBM10020 1XQ0-results_10020.mol2 4.1600 137
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 4TR from the 1XQ0 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.