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Computationally docked structures of congeneric ligands similar to BDBM50190543. This Compound is an exact match to PDB HET ID DUA in crystal structure 3T60, and this crystal structure was used to guide the docking calculations.
Protein 3T60
Reference DUA, BDBM50190543
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50173536 3T60-results_50173536.mol2 5.4286 313000
BDBM50173538 3T60-results_50173538.mol2 3.2645 189000
BDBM50173539 3T60-results_50173539.mol2 5.3520 1800
BDBM50173547 3T60-results_50173547.mol2 2.0697 178000
BDBM50173559 3T60-results_50173559.mol2 2.1779 >1000000
BDBM50173563 3T60-results_50173563.mol2 6.1546 12000
BDBM50173564 3T60-results_50173564.mol2 2.2216 >1000000
BDBM50173569 3T60-results_50173569.mol2 2.7213 426000
BDBM50173572 3T60-results_50173572.mol2 3.9363 178000
BDBM50173577 3T60-results_50173577.mol2 6.0924 200
BDBM50190543 3T60-results_50190543.mol2 7.5486 200
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of DUA from the 3T60 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.