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Computationally docked structures of congeneric ligands similar to BDBM11314. This Compound is an exact match to PDB HET ID MNX in crystal structure 1M2Q, and this crystal structure was used to guide the docking calculations.
Protein 1M2Q
Reference MNX, BDBM11314
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM11314 1M2Q-results_11314.mol2 4.7022 800
BDBM11317 1M2Q-results_11317.mol2 4.4353 >40000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of MNX from the 1M2Q 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.