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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 11.2584 520
BDBM17974 2G1R-results_17974.mol2 11.3332 132;125
BDBM17975 2G1R-results_17975.mol2 11.1925 1040
BDBM17982 2G1R-results_17982.mol2 9.7513 90
BDBM17983 2G1R-results_17983.mol2 12.2350 222;20
BDBM17984 2G1R-results_17984.mol2 10.3594 17
BDBM17985 2G1R-results_17985.mol2 10.9952 52
BDBM17986 2G1R-results_17986.mol2 11.3372 245
BDBM17987 2G1R-results_17987.mol2 12.4342 100
BDBM17993 2G1R-results_17993.mol2 8.0399 >40
BDBM17994 2G1R-results_17994.mol2 7.8315 7
BDBM17996 2G1R-results_17996.mol2 13.0612 0.80
BDBM17997 2G1R-results_17997.mol2 9.4564 860
BDBM18001 2G1R-results_18001.mol2 12.9268 3
*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.