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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 14.0844 699;8
BDBM50259436 3G72-results_50259436.mol2 14.7859 188;1
BDBM50259440 3G72-results_50259440.mol2 12.9513 229;2
BDBM50259442 3G72-results_50259442.mol2 13.4203 257;1
BDBM50259443 3G72-results_50259443.mol2 13.8366 26;0.48
BDBM50259444 3G72-results_50259444.mol2 13.3144 50;0.28
BDBM50259445 3G72-results_50259445.mol2 13.6259 24;0.29
BDBM50259459 3G72-results_50259459.mol2 14.4464 0.55;56
BDBM50259466 3G72-results_50259466.mol2 14.7333 0.80;88
BDBM50311799 3G72-results_50311799.mol2 11.5753 47;0.55
BDBM50311800 3G72-results_50311800.mol2 10.9466 113;1
BDBM50311803 3G72-results_50311803.mol2 13.4225 36;0.40
BDBM50311805 3G72-results_50311805.mol2 14.6214 1;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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