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Computationally docked structures of congeneric ligands similar to BDBM22435. This Compound is an exact match to PDB HET ID TXF in crystal structure 2EWP, and this crystal structure was used to guide the docking calculations.
Protein 2EWP
Reference TXF, BDBM22435
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM20608 2EWP-results_20608.mol2 11.2921 10;1350
BDBM22423 2EWP-results_22423.mol2 10.7842 13
BDBM22424 2EWP-results_22424.mol2 11.5417 130
BDBM22425 2EWP-results_22425.mol2 11.4969 1300
BDBM22426 2EWP-results_22426.mol2 11.9486 200
BDBM22428 2EWP-results_22428.mol2 12.9750 160
BDBM22429 2EWP-results_22429.mol2 11.2630 1000
BDBM22435 2EWP-results_22435.mol2 13.1701 79;110;77
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of TXF from the 2EWP 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.