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Computationally docked structures of congeneric ligands similar to BDBM50306548. This Compound is an exact match to PDB HET ID RUG in crystal structure 3G2I, and this crystal structure was used to guide the docking calculations.
Protein 3G2I
Reference RUG, BDBM50306548
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50306548 3G2I-results_50306548.mol2 9.4997 26000;14000
BDBM50306549 3G2I-results_50306549.mol2 9.5645 151000;162000
BDBM50306550 3G2I-results_50306550.mol2 10.0682 16000;36000
BDBM50306551 3G2I-results_50306551.mol2 10.3147 625000
BDBM50306552 3G2I-results_50306552.mol2 8.9693 500000
BDBM50306553 3G2I-results_50306553.mol2 8.5727 350000
BDBM50306554 3G2I-results_50306554.mol2 10.4179 600000
BDBM50306555 3G2I-results_50306555.mol2 5.7842 670000
BDBM50306559 3G2I-results_50306559.mol2 9.4486 780000
BDBM50306560 3G2I-results_50306560.mol2 4.7353 400000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of RUG from the 3G2I 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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