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Computationally docked structures of congeneric ligands similar to BDBM50233301. This Compound is an exact match to PDB HET ID C3P in crystal structure 3DJV, and this crystal structure was used to guide the docking calculations.
Protein 3DJV
Reference C3P, BDBM50233301
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50233301 3DJV-results_50233301.mol2 5.7036 27900
BDBM50292722 3DJV-results_50292722.mol2 3.5331 63200
BDBM50292723 3DJV-results_50292723.mol2 1.4848 40800
BDBM50310540 3DJV-results_50310540.mol2 4.3192 1557900
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of C3P from the 3DJV 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.