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 11.56242700
BDBM17970 2G24-results_17970.mol2 11.5559235
BDBM17971 2G24-results_17971.mol2 10.2888325
BDBM17972 2G24-results_17972.mol2 10.7829310
BDBM18014 2G24-results_18014.mol2 10.067027000
BDBM18017 2G24-results_18017.mol2 11.5696198
BDBM18018 2G24-results_18018.mol2 12.4193120
BDBM18019 2G24-results_18019.mol2 12.456791
BDBM18020 2G24-results_18020.mol2 11.5163178
BDBM18036 2G24-results_18036.mol2 10.26276560;4000;6600
BDBM18037 2G24-results_18037.mol2 11.2693650;691;512
BDBM18038 2G24-results_18038.mol2 12.657558
BDBM18039 2G24-results_18039.mol2 11.0224173
*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.
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