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Computationally docked structures of congeneric ligands similar to BDBM50384649. This Compound is an exact match to PDB HET ID 09H in crystal structure 3U9N, and this crystal structure was used to guide the docking calculations.
Protein 3U9N
Reference 09H, BDBM50384649
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50384649 3U9N-results_50384649.mol2 9.1732 75
BDBM50384650 3U9N-results_50384650.mol2 9.4392 5
BDBM50384660 3U9N-results_50384660.mol2 9.2583 190
BDBM50384661 3U9N-results_50384661.mol2 8.9334 4500
BDBM50384663 3U9N-results_50384663.mol2 8.9341 280
BDBM50384664 3U9N-results_50384664.mol2 8.7935 >50000
BDBM50384665 3U9N-results_50384665.mol2 7.7492 >50000
BDBM50384666 3U9N-results_50384666.mol2 9.0312 120
BDBM50384667 3U9N-results_50384667.mol2 9.7488 86
BDBM50384668 3U9N-results_50384668.mol2 8.9356 2000
BDBM50384669 3U9N-results_50384669.mol2 7.0362 4100
BDBM50384670 3U9N-results_50384670.mol2 7.0272 >50000
BDBM50384675 3U9N-results_50384675.mol2 9.0965 72
BDBM50384676 3U9N-results_50384676.mol2 9.4903 580
BDBM50384677 3U9N-results_50384677.mol2 9.1927 520
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 09H from the 3U9N 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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