Computationally docked structures of congeneric ligands similar to BDBM10883. This Compound is an exact match to PDB HET ID I7A in crystal structure 2POU, and this crystal structure was used to guide the docking calculations.
Protein 2POU
Reference I7A, BDBM10883
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM10863 2POU-results_10863.mol2 3.3585110;110000;9090000;0.01560
BDBM10867 2POU-results_10867.mol2 6.127975;75000;13300000;0.0190
BDBM10883 2POU-results_10883.mol2 5.699138;8;38000;938
BDBM11374 2POU-results_11374.mol2 3.468721
BDBM11608 2POU-results_11608.mol2 3.644150
BDBM12161 2POU-results_12161.mol2 5.444776
BDBM50025093 2POU-results_50025093.mol2 3.196718
BDBM50079043 2POU-results_50079043.mol2 5.574563;28;35700000;0.04
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of I7A from the 2POU 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.
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