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Computationally docked structures of congeneric ligands similar to BDBM24656. This Compound is an exact match to PDB HET ID PIM in crystal structure 2D0T, and this crystal structure was used to guide the docking calculations.
Protein 2D0T
Reference PIM, BDBM24656
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM24656 2D0T-results_24656.mol2 3.5463 48000;70300
BDBM24663 2D0T-results_24663.mol2 3.5021 4800
BDBM24664 2D0T-results_24664.mol2 3.6395 5300
BDBM24665 2D0T-results_24665.mol2 4.2448 7600
BDBM24666 2D0T-results_24666.mol2 0.9883 7700
BDBM24667 2D0T-results_24667.mol2 3.5680 25000
BDBM24671 2D0T-results_24671.mol2 3.3200 123000
BDBM24672 2D0T-results_24672.mol2 3.4182 179000
BDBM24673 2D0T-results_24673.mol2 1.2585 209000
BDBM24674 2D0T-results_24674.mol2 3.5543 365000
BDBM24677 2D0T-results_24677.mol2 3.3940 1200000
BDBM24683 2D0T-results_24683.mol2 3.7718 60000
BDBM50391357 2D0T-results_50391357.mol2 3.2234 1800000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of PIM from the 2D0T 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.