Computationally docked structures of congeneric ligands similar to BDBM26544. This Compound is an exact match to PDB HET ID 283 in crystal structure 2OI0, and this crystal structure was used to guide the docking calculations.
Protein 2OI0
Reference 283, BDBM26544
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM26542 2OI0-results_26542.mol2 5.876313
BDBM26543 2OI0-results_26543.mol2 6.964828
BDBM26544 2OI0-results_26544.mol2 7.022033
BDBM26545 2OI0-results_26545.mol2 6.715155
BDBM26546 2OI0-results_26546.mol2 7.1962530
BDBM26547 2OI0-results_26547.mol2 8.46043400
BDBM26548 2OI0-results_26548.mol2 6.415711
BDBM26549 2OI0-results_26549.mol2 8.01335
BDBM26550 2OI0-results_26550.mol2 8.478410
BDBM26551 2OI0-results_26551.mol2 6.849056
BDBM26552 2OI0-results_26552.mol2 7.390327
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 283 from the 2OI0 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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