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Computationally docked structures of congeneric ligands similar to BDBM50254450. This Compound is an exact match to PDB HET ID LN5 in crystal structure 3I4A, and this crystal structure was used to guide the docking calculations.
Protein 3I4A
Reference LN5, BDBM50254450
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50049254 3I4A-results_50049254.mol2 8.8801 >5000000
BDBM50240714 3I4A-results_50240714.mol2 12.4150 207000
BDBM50240715 3I4A-results_50240715.mol2 12.4343 13000
BDBM50240716 3I4A-results_50240716.mol2 12.0953 283000
BDBM50240959 3I4A-results_50240959.mol2 12.1500 29000
BDBM50254449 3I4A-results_50254449.mol2 10.5680 79000
BDBM50254450 3I4A-results_50254450.mol2 11.3629 300000
BDBM50254451 3I4A-results_50254451.mol2 13.7826 189000
BDBM50254452 3I4A-results_50254452.mol2 11.6295 55000
BDBM50255074 3I4A-results_50255074.mol2 12.2298 70000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of LN5 from the 3I4A 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.