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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 10.9754 220
BDBM17978 2G1S-results_17978.mol2 13.7635 206
BDBM17979 2G1S-results_17979.mol2 8.9089 325
BDBM17980 2G1S-results_17980.mol2 13.9062 95
BDBM17981 2G1S-results_17981.mol2 13.8431 72
BDBM17988 2G1S-results_17988.mol2 5.9504 7
BDBM17991 2G1S-results_17991.mol2 10.9266 66
BDBM17998 2G1S-results_17998.mol2 10.8295 890
BDBM17999 2G1S-results_17999.mol2 11.6960 1080
BDBM18000 2G1S-results_18000.mol2 12.1981 43
BDBM18006 2G1S-results_18006.mol2 7.7329 62
BDBM18008 2G1S-results_18008.mol2 10.3457 41
BDBM50330347 2G1S-results_50330347.mol2 13.5919 7
*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.