Computationally docked structures of congeneric ligands similar to BDBM50259466. This Compound is an exact match to PDB HET ID A6T in crystal structure 3G72, and this crystal structure was used to guide the docking calculations.
Protein 3G72
Reference A6T, BDBM50259466
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50259435 3G72-results_50259435.mol2 14.0844699;8
BDBM50259436 3G72-results_50259436.mol2 14.7859188;1
BDBM50259440 3G72-results_50259440.mol2 12.9513229;2
BDBM50259442 3G72-results_50259442.mol2 13.4203257;1
BDBM50259443 3G72-results_50259443.mol2 13.836626;0.48
BDBM50259444 3G72-results_50259444.mol2 13.314450;0.28
BDBM50259445 3G72-results_50259445.mol2 13.625924;0.29
BDBM50259459 3G72-results_50259459.mol2 14.44640.55;56
BDBM50259466 3G72-results_50259466.mol2 14.73330.80;88
BDBM50311799 3G72-results_50311799.mol2 11.575347;0.55
BDBM50311800 3G72-results_50311800.mol2 10.9466113;1
BDBM50311803 3G72-results_50311803.mol2 13.422536;0.40
BDBM50311805 3G72-results_50311805.mol2 14.62141;54
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of A6T from the 3G72 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.
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