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Computationally docked structures of congeneric ligands similar to BDBM35525. This Compound is an exact match to PDB HET ID DTC in crystal structure 2F1O, and this crystal structure was used to guide the docking calculations.
Protein 2F1O
Reference DTC, BDBM35525
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM2566 2F1O-results_2566.mol2 4.7073 3200;144
BDBM35525 2F1O-results_35525.mol2 5.0781 404;3;450;5
BDBM35526 2F1O-results_35526.mol2 1.4774 5500;14
BDBM35529 2F1O-results_35529.mol2 4.8770 790;6
BDBM35536 2F1O-results_35536.mol2 3.3205 370;0.18
BDBM50226830 2F1O-results_50226830.mol2 2.7968 29000;3500
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of DTC from the 2F1O 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.