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Computationally docked structures of congeneric ligands similar to BDBM50306551. This Compound is an exact match to PDB HET ID LEW in crystal structure 3G2L, and this crystal structure was used to guide the docking calculations.
Protein 3G2L
Reference LEW, BDBM50306551
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50306548 3G2L-results_50306548.mol2 8.0051 26000;14000
BDBM50306549 3G2L-results_50306549.mol2 8.6978 151000;162000
BDBM50306551 3G2L-results_50306551.mol2 10.4605 625000
BDBM50306552 3G2L-results_50306552.mol2 8.5015 500000
BDBM50306553 3G2L-results_50306553.mol2 9.1486 350000
BDBM50306554 3G2L-results_50306554.mol2 9.8768 600000
BDBM50306555 3G2L-results_50306555.mol2 5.1888 670000
BDBM50306559 3G2L-results_50306559.mol2 9.0434 780000
BDBM50306560 3G2L-results_50306560.mol2 5.1898 400000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of LEW from the 3G2L 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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