Computationally docked structures of congeneric ligands similar to BDBM17980. This Compound is an exact match to PDB HET ID 4IG in crystal structure 2G1S, and this crystal structure was used to guide the docking calculations.
Protein 2G1S
Reference 4IG, BDBM17980
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM17977 2G1S-results_17977.mol2 10.9754220
BDBM17978 2G1S-results_17978.mol2 13.7635206
BDBM17979 2G1S-results_17979.mol2 8.9089325
BDBM17980 2G1S-results_17980.mol2 13.906295
BDBM17981 2G1S-results_17981.mol2 13.843172
BDBM17988 2G1S-results_17988.mol2 5.95047
BDBM17991 2G1S-results_17991.mol2 10.926666
BDBM17998 2G1S-results_17998.mol2 10.8295890
BDBM17999 2G1S-results_17999.mol2 11.69601080
BDBM18000 2G1S-results_18000.mol2 12.198143
BDBM18006 2G1S-results_18006.mol2 7.732962
BDBM18008 2G1S-results_18008.mol2 10.345741
BDBM50330347 2G1S-results_50330347.mol2 13.59197
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 4IG from the 2G1S 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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