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Computationally docked structures of congeneric ligands similar to BDBM50005861. This Compound is an exact match to PDB HET ID MTX in crystal structure 1AXW, and this crystal structure was used to guide the docking calculations.
Protein 1AXW
Reference MTX, BDBM50005861
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM18050 1AXW-results_18050.mol2 7.9193 90000
BDBM18245 1AXW-results_18245.mol2 7.1068 >180000
BDBM20676 1AXW-results_20676.mol2 7.5023 69
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of MTX from the 1AXW 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.