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Computationally docked structures of congeneric ligands similar to BDBM13426. This Compound is an exact match to PDB HET ID PO1 in crystal structure 2GD8, and this crystal structure was used to guide the docking calculations.
Protein 2GD8
Reference PO1, BDBM13426
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM13424 2GD8-results_13424.mol2 0.8020 376
BDBM13425 2GD8-results_13425.mol2 4.8307 526
BDBM13426 2GD8-results_13426.mol2 4.5412 379
BDBM13427 2GD8-results_13427.mol2 4.5620 332
BDBM13428 2GD8-results_13428.mol2 4.4721 290
BDBM50134329 2GD8-results_50134329.mol2 0.7070 42;23;9;10;56
BDBM50171450 2GD8-results_50171450.mol2 1.0304 376
BDBM50200936 2GD8-results_50200936.mol2 3.4909 379
BDBM50200940 2GD8-results_50200940.mol2 4.0895 526
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of PO1 from the 2GD8 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.