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Computationally docked structures of congeneric ligands similar to BDBM18039. This Compound is an exact match to PDB HET ID 2IG in crystal structure 2G1O, and this crystal structure was used to guide the docking calculations.
Protein 2G1O
Reference 2IG, BDBM18039
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM17968 2G1O-results_17968.mol2 9.5089 2700
BDBM17970 2G1O-results_17970.mol2 10.3222 235
BDBM17971 2G1O-results_17971.mol2 10.0933 325
BDBM17972 2G1O-results_17972.mol2 10.6709 310
BDBM18017 2G1O-results_18017.mol2 9.9628 198
BDBM18018 2G1O-results_18018.mol2 11.3088 120
BDBM18019 2G1O-results_18019.mol2 10.9382 91
BDBM18036 2G1O-results_18036.mol2 8.8165 6560;4000;6600
BDBM18037 2G1O-results_18037.mol2 9.7660 650;691
BDBM18038 2G1O-results_18038.mol2 9.9012 58
BDBM18039 2G1O-results_18039.mol2 11.8520 173
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 2IG from the 2G1O 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.