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Computationally docked structures of congeneric ligands similar to BDBM50031454. This Compound is an exact match to PDB HET ID EG1 in crystal structure 1CNW, and this crystal structure was used to guide the docking calculations.
Protein 1CNW
Reference EG1, BDBM50031454
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM12013 1CNW-results_12013.mol2 4.8316 1
BDBM12417 1CNW-results_12417.mol2 4.5844 27
BDBM12916 1CNW-results_12916.mol2 3.9036 47
BDBM50031452 1CNW-results_50031452.mol2 5.0859 41
BDBM50031453 1CNW-results_50031453.mol2 6.2126 19
BDBM50031454 1CNW-results_50031454.mol2 5.1479 43
BDBM50031455 1CNW-results_50031455.mol2 6.2129 50
BDBM50031456 1CNW-results_50031456.mol2 5.1251 16
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of EG1 from the 1CNW 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.