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Computationally docked structures of congeneric ligands similar to BDBM17949. This Compound is an exact match to PDB HET ID C61 in crystal structure 2V10, and this crystal structure was used to guide the docking calculations.
Protein 2V10
Reference C61, BDBM17949
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM18281 2V10-results_18281.mol2 10.2174 120
BDBM18282 2V10-results_18282.mol2 10.5992 3
BDBM18283 2V10-results_18283.mol2 9.5583 6
BDBM18287 2V10-results_18287.mol2 9.5278 2
BDBM18289 2V10-results_18289.mol2 12.1983 0.80
BDBM18291 2V10-results_18291.mol2 12.7563 16
BDBM18308 2V10-results_18308.mol2 13.1122 1
BDBM18309 2V10-results_18309.mol2 10.6131 3
BDBM18311 2V10-results_18311.mol2 12.4261 2
BDBM18321 2V10-results_18321.mol2 11.1103 1
BDBM18323 2V10-results_18323.mol2 13.5348 0.70
BDBM18338 2V10-results_18338.mol2 12.7463 0.80
BDBM18339 2V10-results_18339.mol2 11.9961 1
BDBM50348999 2V10-results_50348999.mol2 13.9531 3
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of C61 from the 2V10 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.