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Computationally docked structures of congeneric ligands similar to BDBM50255030. This Compound is an exact match to PDB HET ID NVC in crystal structure 3E3U, and this crystal structure was used to guide the docking calculations.
Protein 3E3U
Reference NVC, BDBM50255030
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50255000 3E3U-results_50255000.mol2 10.6612 10
BDBM50255001 3E3U-results_50255001.mol2 10.3399 24
BDBM50255002 3E3U-results_50255002.mol2 9.9812 15
BDBM50255003 3E3U-results_50255003.mol2 10.1825 8
BDBM50255030 3E3U-results_50255030.mol2 11.2295 13
BDBM50255031 3E3U-results_50255031.mol2 10.9387 28
BDBM50255032 3E3U-results_50255032.mol2 10.5723 13
BDBM50255034 3E3U-results_50255034.mol2 9.6780 161
BDBM50255064 3E3U-results_50255064.mol2 11.7372 803
BDBM50255065 3E3U-results_50255065.mol2 8.7810 18
BDBM50255066 3E3U-results_50255066.mol2 8.2806 49
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of NVC from the 3E3U 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.