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 9.50892700
BDBM17970 2G1O-results_17970.mol2 10.3222235
BDBM17971 2G1O-results_17971.mol2 10.0933325
BDBM17972 2G1O-results_17972.mol2 10.6709310
BDBM18017 2G1O-results_18017.mol2 9.9628198
BDBM18018 2G1O-results_18018.mol2 11.3088120
BDBM18019 2G1O-results_18019.mol2 10.938291
BDBM18036 2G1O-results_18036.mol2 8.81656560;4000;6600
BDBM18037 2G1O-results_18037.mol2 9.7660650;691;512
BDBM18038 2G1O-results_18038.mol2 9.901258
BDBM18039 2G1O-results_18039.mol2 11.8520173
*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.
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