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Computationally docked structures of congeneric ligands similar to BDBM50200940. This Compound is an exact match to PDB HET ID WZC in crystal structure 2X7S, and this crystal structure was used to guide the docking calculations.
Protein 2X7S
Reference WZC, BDBM50200940
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM13424 2X7S-results_13424.mol2 1.2606 376
BDBM13425 2X7S-results_13425.mol2 4.4841 526
BDBM13426 2X7S-results_13426.mol2 4.1092 379
BDBM13428 2X7S-results_13428.mol2 4.3351 290
BDBM50134329 2X7S-results_50134329.mol2 3.1595 42;23;9;10;56
BDBM50159804 2X7S-results_50159804.mol2 3.9493 5
BDBM50171450 2X7S-results_50171450.mol2 4.1070 376
BDBM50200936 2X7S-results_50200936.mol2 4.4218 379
BDBM50200940 2X7S-results_50200940.mol2 4.7813 526
BDBM50216277 2X7S-results_50216277.mol2 5.0972 11700
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of WZC from the 2X7S 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.