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Computationally docked structures of congeneric ligands similar to BDBM50204706. This Compound is an exact match to PDB HET ID A58 in crystal structure 2E9O, and this crystal structure was used to guide the docking calculations.
Protein 2E9O
Reference A58, BDBM50204706
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM91880 2E9O-results_91880.mol2 6.0944 9850
BDBM91885 2E9O-results_91885.mol2 7.3073 20
BDBM91888 2E9O-results_91888.mol2 7.7482 10000
BDBM50204706 2E9O-results_50204706.mol2 5.1515 2020
BDBM50204709 2E9O-results_50204709.mol2 3.1758 1042
BDBM50204710 2E9O-results_50204710.mol2 3.2096 1029
BDBM50204712 2E9O-results_50204712.mol2 6.7662 602
BDBM50204718 2E9O-results_50204718.mol2 6.4493 966
BDBM50204721 2E9O-results_50204721.mol2 4.8008 2022
BDBM50204723 2E9O-results_50204723.mol2 4.9877 15
BDBM50204724 2E9O-results_50204724.mol2 3.0769 1473
BDBM50204726 2E9O-results_50204726.mol2 7.2864 6472
BDBM50204727 2E9O-results_50204727.mol2 5.1367 790
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of A58 from the 2E9O 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.