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 10.661210
BDBM50255001 3E3U-results_50255001.mol2 10.339924
BDBM50255002 3E3U-results_50255002.mol2 9.981215
BDBM50255003 3E3U-results_50255003.mol2 10.18258
BDBM50255030 3E3U-results_50255030.mol2 11.229513
BDBM50255031 3E3U-results_50255031.mol2 10.938728
BDBM50255032 3E3U-results_50255032.mol2 10.572313
BDBM50255034 3E3U-results_50255034.mol2 9.6780161
BDBM50255064 3E3U-results_50255064.mol2 11.7372803
BDBM50255065 3E3U-results_50255065.mol2 8.781018
BDBM50255066 3E3U-results_50255066.mol2 8.280649
*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.
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