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Computationally docked structures of congeneric ligands similar to BDBM24060. This Compound is an exact match to PDB HET ID N4T in crystal structure 2FL2, and this crystal structure was used to guide the docking calculations.
Protein 2FL2
Reference N4T, BDBM24060
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM24055 2FL2-results_24055.mol2 7.3518 50
BDBM24057 2FL2-results_24057.mol2 7.2126 5
BDBM24060 2FL2-results_24060.mol2 7.1482 2
BDBM24062 2FL2-results_24062.mol2 8.5216 7
BDBM24063 2FL2-results_24063.mol2 6.7334 11
BDBM50181137 2FL2-results_50181137.mol2 8.1999 1
BDBM50181138 2FL2-results_50181138.mol2 7.6680 1
BDBM50181139 2FL2-results_50181139.mol2 7.1459 0.50
BDBM50181140 2FL2-results_50181140.mol2 7.5907 13
BDBM50181141 2FL2-results_50181141.mol2 7.1951 3
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of N4T from the 2FL2 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.