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Computationally docked structures of congeneric ligands similar to BDBM17982. This Compound is an exact match to PDB HET ID 5IG in crystal structure 2G1Y, and this crystal structure was used to guide the docking calculations.
Protein 2G1Y
Reference 5IG, BDBM17982
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM17969 2G1Y-results_17969.mol2 10.3202 3900
BDBM17970 2G1Y-results_17970.mol2 11.8748 235
BDBM17971 2G1Y-results_17971.mol2 11.2521 325
BDBM17972 2G1Y-results_17972.mol2 11.6320 310
BDBM17973 2G1Y-results_17973.mol2 11.6311 520
BDBM17974 2G1Y-results_17974.mol2 11.2244 132;125
BDBM17975 2G1Y-results_17975.mol2 11.6723 1040
BDBM17976 2G1Y-results_17976.mol2 11.2155 430
BDBM17977 2G1Y-results_17977.mol2 9.7287 220
BDBM17979 2G1Y-results_17979.mol2 8.6900 325
BDBM17982 2G1Y-results_17982.mol2 10.6123 90
BDBM17983 2G1Y-results_17983.mol2 10.5190 222;20
BDBM17985 2G1Y-results_17985.mol2 11.8498 52
BDBM17986 2G1Y-results_17986.mol2 11.9503 245
BDBM17987 2G1Y-results_17987.mol2 9.9841 100
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 5IG from the 2G1Y 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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