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Computationally docked structures of congeneric ligands similar to BDBM12072. This Compound is an exact match to PDB HET ID FIN in crystal structure 1ZVX, and this crystal structure was used to guide the docking calculations.
Protein 1ZVX
Reference FIN, BDBM12072
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM12072 1ZVX-results_12072.mol2 11.2063 1
BDBM12073 1ZVX-results_12073.mol2 11.0338 810
BDBM50198030 1ZVX-results_50198030.mol2 10.1082 1
BDBM50198031 1ZVX-results_50198031.mol2 12.5053 2
BDBM50198032 1ZVX-results_50198032.mol2 10.4175 260
BDBM50198033 1ZVX-results_50198033.mol2 10.8740 0.39
BDBM50198034 1ZVX-results_50198034.mol2 10.3761 0.81
BDBM50198035 1ZVX-results_50198035.mol2 10.8874 0.40
BDBM50198036 1ZVX-results_50198036.mol2 11.3810 110
BDBM50198037 1ZVX-results_50198037.mol2 10.8441 2
BDBM50198038 1ZVX-results_50198038.mol2 12.2393 0.37
BDBM50198039 1ZVX-results_50198039.mol2 10.5251 1
BDBM50198040 1ZVX-results_50198040.mol2 11.7694 2
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of FIN from the 1ZVX 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.