Computationally docked structures of congeneric ligands similar to BDBM50232232. This Compound is an exact match to PDB HET ID 61E in crystal structure 3BIZ, and this crystal structure was used to guide the docking calculations.
Protein 3BIZ
Reference 61E, BDBM50232232
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50192367 3BIZ-results_50192367.mol2 11.010850
BDBM50192387 3BIZ-results_50192387.mol2 11.245253
BDBM50232227 3BIZ-results_50232227.mol2 14.397315
BDBM50232230 3BIZ-results_50232230.mol2 13.518857
BDBM50232232 3BIZ-results_50232232.mol2 12.769258
BDBM50279518 3BIZ-results_50279518.mol2 11.773236
BDBM50279689 3BIZ-results_50279689.mol2 12.297875
BDBM50279709 3BIZ-results_50279709.mol2 12.896324
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 61E from the 3BIZ 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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