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 6.793850
BDBM24056 2FL6-results_24056.mol2 8.092716
BDBM24057 2FL6-results_24057.mol2 7.05765
BDBM50181135 2FL6-results_50181135.mol2 6.99866
BDBM50181136 2FL6-results_50181136.mol2 6.89857
BDBM50181142 2FL6-results_50181142.mol2 6.73734
BDBM50209227 2FL6-results_50209227.mol2 9.199310
BDBM50209228 2FL6-results_50209228.mol2 9.479623;2
BDBM50209229 2FL6-results_50209229.mol2 9.723612
BDBM50209231 2FL6-results_50209231.mol2 9.0892110
BDBM50209232 2FL6-results_50209232.mol2 7.439110
*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.
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