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Computationally docked structures of congeneric ligands similar to BDBM24052. This Compound is an exact match to PDB HET ID N5T in crystal structure 2FL6, and this crystal structure was used to guide the docking calculations.
Protein 2FL6
Reference N5T, BDBM24052
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM24055 2FL6-results_24055.mol2 6.7938 50
BDBM24056 2FL6-results_24056.mol2 8.0927 16
BDBM24057 2FL6-results_24057.mol2 7.0576 5
BDBM50181135 2FL6-results_50181135.mol2 6.9986 6
BDBM50181136 2FL6-results_50181136.mol2 6.8985 7
BDBM50181142 2FL6-results_50181142.mol2 6.7373 4
BDBM50209227 2FL6-results_50209227.mol2 9.1993 10
BDBM50209228 2FL6-results_50209228.mol2 9.4796 23;2
BDBM50209229 2FL6-results_50209229.mol2 9.7236 12
BDBM50209231 2FL6-results_50209231.mol2 9.0892 110
BDBM50209232 2FL6-results_50209232.mol2 7.4391 10
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of N5T from the 2FL6 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.