Computationally docked structures of congeneric ligands similar to BDBM50200941. This Compound is an exact match to PDB HET ID WZB in crystal structure 2X7T, and this crystal structure was used to guide the docking calculations.
Protein 2X7T
Reference WZB, BDBM50200941
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM13424 2X7T-results_13424.mol2 0.9305376
BDBM13425 2X7T-results_13425.mol2 4.4852526
BDBM13426 2X7T-results_13426.mol2 4.3030379
BDBM13427 2X7T-results_13427.mol2 0.1489332
BDBM13428 2X7T-results_13428.mol2 4.4945290
BDBM50134329 2X7T-results_50134329.mol2 0.801242;23;9;10;56
BDBM50159804 2X7T-results_50159804.mol2 3.30375
BDBM50171450 2X7T-results_50171450.mol2 1.3579376
BDBM50200936 2X7T-results_50200936.mol2 3.99863750
BDBM50200940 2X7T-results_50200940.mol2 4.068410330526
BDBM50200941 2X7T-results_50200941.mol2 3.99962420290
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of WZB from the 2X7T 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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