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Computationally docked structures of congeneric ligands similar to BDBM18036. This Compound is an exact match to PDB HET ID 7IG in crystal structure 2G24, and this crystal structure was used to guide the docking calculations.
Protein 2G24
Reference 7IG, BDBM18036
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM17968 2G24-results_17968.mol2 11.5624 2700
BDBM17970 2G24-results_17970.mol2 11.5559 235
BDBM17971 2G24-results_17971.mol2 10.2888 325
BDBM17972 2G24-results_17972.mol2 10.7829 310
BDBM18014 2G24-results_18014.mol2 10.0670 27000
BDBM18017 2G24-results_18017.mol2 11.5696 198
BDBM18018 2G24-results_18018.mol2 12.4193 120
BDBM18019 2G24-results_18019.mol2 12.4567 91
BDBM18020 2G24-results_18020.mol2 11.5163 178
BDBM18036 2G24-results_18036.mol2 10.2627 6560;4000;6600
BDBM18037 2G24-results_18037.mol2 11.2693 650;691
BDBM18038 2G24-results_18038.mol2 12.6575 58
BDBM18039 2G24-results_18039.mol2 11.0224 173
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 7IG from the 2G24 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.