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Computationally docked structures of congeneric ligands similar to BDBM10880. This Compound is an exact match to PDB HET ID AZM in crystal structure 4G0C, and this crystal structure was used to guide the docking calculations.
Protein 4G0C
Reference AZM, BDBM10880
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM10880 4G0C-results_10880.mol2 3.1383 122800;4500;3800;10;2917;7;38;46;10;18
BDBM11048 4G0C-results_11048.mol2 4.0338 61
BDBM50157950 4G0C-results_50157950.mol2 5.0145 2
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of AZM from the 4G0C 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.