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Computationally docked structures of congeneric ligands similar to BDBM13028. This Compound is an exact match to PDB HET ID FTS in crystal structure 2G71, and this crystal structure was used to guide the docking calculations.
Protein 2G71
Reference FTS, BDBM13028
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50151331 2G71-results_50151331.mol2 8.4535 66000
BDBM50151332 2G71-results_50151332.mol2 9.9886 9200
BDBM50151333 2G71-results_50151333.mol2 7.0615 11000
BDBM50151344 2G71-results_50151344.mol2 10.0625 3400
BDBM50163107 2G71-results_50163107.mol2 10.6566 790
BDBM50163108 2G71-results_50163108.mol2 10.0592 99
BDBM50186679 2G71-results_50186679.mol2 10.7429 2100
BDBM50186680 2G71-results_50186680.mol2 8.8082 3200
BDBM50240934 2G71-results_50240934.mol2 11.1642 28
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of FTS from the 2G71 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.