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Computationally docked structures of congeneric ligands similar to BDBM11608. This Compound is an exact match to PDB HET ID SDA in crystal structure 1ZGE, and this crystal structure was used to guide the docking calculations.
Protein 1ZGE
Reference SDA, BDBM11608
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM10857 1ZGE-results_10857.mol2 3.7245 240;240000;300;300000;3333496;101005550
BDBM10863 1ZGE-results_10863.mol2 3.9364 110;110000;9090756;9099133560
BDBM11381 1ZGE-results_11381.mol2 3.2276 4
BDBM11383 1ZGE-results_11383.mol2 3.5537 37
BDBM11597 1ZGE-results_11597.mol2 4.2149 74
BDBM11605 1ZGE-results_11605.mol2 4.0595 32
BDBM11608 1ZGE-results_11608.mol2 3.7697 50
BDBM11609 1ZGE-results_11609.mol2 3.7439 54
BDBM11610 1ZGE-results_11610.mol2 3.3406 61
BDBM12161 1ZGE-results_12161.mol2 4.0541 76
BDBM50160668 1ZGE-results_50160668.mol2 4.2647 240;0.22
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of SDA from the 1ZGE 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.