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Computationally docked structures of congeneric ligands similar to BDBM50344554. This Compound is an exact match to PDB HET ID C1H in crystal structure 3NI5, and this crystal structure was used to guide the docking calculations.
Protein 3NI5
Reference C1H, BDBM50344554
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50344554 3NI5-results_50344554.mol2 7.5153 28
BDBM50344555 3NI5-results_50344555.mol2 6.6142 33
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of C1H from the 3NI5 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.