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Computationally docked structures of congeneric ligands similar to BDBM23902. This Compound is an exact match to PDB HET ID 730 in crystal structure 2GV6, and this crystal structure was used to guide the docking calculations.
Protein 2GV6
Reference 730, BDBM23902
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM23877 2GV6-results_23877.mol2 10.8032 44
BDBM23880 2GV6-results_23880.mol2 10.5195 210
BDBM23882 2GV6-results_23882.mol2 9.8271 340
BDBM23901 2GV6-results_23901.mol2 7.2647 110
BDBM23902 2GV6-results_23902.mol2 8.7305 46
BDBM23903 2GV6-results_23903.mol2 9.1077 72
BDBM23904 2GV6-results_23904.mol2 10.0443 88
BDBM23905 2GV6-results_23905.mol2 9.1700 89
BDBM23906 2GV6-results_23906.mol2 8.6150 160
BDBM23907 2GV6-results_23907.mol2 10.7668 42
BDBM23908 2GV6-results_23908.mol2 8.3452 120
BDBM23909 2GV6-results_23909.mol2 9.4250 45
BDBM23910 2GV6-results_23910.mol2 10.2165 38
BDBM23912 2GV6-results_23912.mol2 10.0921 53
BDBM23913 2GV6-results_23913.mol2 10.1580 9
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 730 from the 2GV6 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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