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Computationally docked structures of congeneric ligands similar to BDBM17947. This Compound is an exact match to PDB HET ID C40 in crystal structure 2V13, and this crystal structure was used to guide the docking calculations.
Protein 2V13
Reference C40, BDBM17947
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM17947 2V13-results_17947.mol2 13.6821 22
BDBM17948 2V13-results_17948.mol2 15.6156 0.90
BDBM50298188 2V13-results_50298188.mol2 9.7038 670
BDBM50298191 2V13-results_50298191.mol2 13.3608 2;5
BDBM50298196 2V13-results_50298196.mol2 14.3771 8;13
BDBM50298197 2V13-results_50298197.mol2 9.7365 2;7
BDBM50298198 2V13-results_50298198.mol2 14.5198 8;21
BDBM50298199 2V13-results_50298199.mol2 13.9254 6;14
BDBM50298203 2V13-results_50298203.mol2 15.6838 13;14
BDBM50330342 2V13-results_50330342.mol2 11.2838 39
BDBM50330360 2V13-results_50330360.mol2 15.8185 0.30
BDBM50345193 2V13-results_50345193.mol2 14.6811 0.90
BDBM50348992 2V13-results_50348992.mol2 14.3916 1
BDBM50348993 2V13-results_50348993.mol2 15.2664 4
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of C40 from the 2V13 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.