Computationally docked structures of congeneric ligands similar to BDBM17983. This Compound is an exact match to PDB HET ID 3IG in crystal structure 2G1R, and this crystal structure was used to guide the docking calculations.
Protein 2G1R
Reference 3IG, BDBM17983
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM17973 2G1R-results_17973.mol2 11.2584520
BDBM17974 2G1R-results_17974.mol2 11.3332132;125
BDBM17975 2G1R-results_17975.mol2 11.19251040
BDBM17982 2G1R-results_17982.mol2 9.751390
BDBM17983 2G1R-results_17983.mol2 12.2350222;20;147
BDBM17984 2G1R-results_17984.mol2 10.359417
BDBM17985 2G1R-results_17985.mol2 10.995252
BDBM17986 2G1R-results_17986.mol2 11.3372245
BDBM17987 2G1R-results_17987.mol2 12.4342100
BDBM17993 2G1R-results_17993.mol2 8.0399>40
BDBM17994 2G1R-results_17994.mol2 7.83157
BDBM17996 2G1R-results_17996.mol2 13.06120.80
BDBM17997 2G1R-results_17997.mol2 9.4564860
BDBM18001 2G1R-results_18001.mol2 12.92683
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 3IG from the 2G1R 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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