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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 5.8763 13
BDBM26543 2OI0-results_26543.mol2 6.9648 28
BDBM26544 2OI0-results_26544.mol2 7.0220 33
BDBM26545 2OI0-results_26545.mol2 6.7151 55
BDBM26546 2OI0-results_26546.mol2 7.1962 530
BDBM26547 2OI0-results_26547.mol2 8.4604 3400
BDBM26548 2OI0-results_26548.mol2 6.4157 11
BDBM26549 2OI0-results_26549.mol2 8.0133 5
BDBM26550 2OI0-results_26550.mol2 8.4784 10
BDBM26551 2OI0-results_26551.mol2 6.8490 56
BDBM26552 2OI0-results_26552.mol2 7.3903 27
*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.