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Computationally docked structures of congeneric ligands similar to BDBM23570. This Compound is an exact match to PDB HET ID B82 in crystal structure 3IL5, and this crystal structure was used to guide the docking calculations.
Protein 3IL5
Reference B82, BDBM23570
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM23570 3IL5-results_23570.mol2 6.6471 1600
BDBM23572 3IL5-results_23572.mol2 7.4379 1600
BDBM23573 3IL5-results_23573.mol2 5.4914 160000;159956
BDBM23574 3IL5-results_23574.mol2 7.2970 11400;11403
BDBM23575 3IL5-results_23575.mol2 6.5869 8400;8395
BDBM23576 3IL5-results_23576.mol2 7.1614 2200;2198
BDBM23577 3IL5-results_23577.mol2 7.3500 6100;6095
BDBM23578 3IL5-results_23578.mol2 7.7978 2100;2099
BDBM23581 3IL5-results_23581.mol2 7.4907 1100
BDBM23586 3IL5-results_23586.mol2 7.8317 62
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of B82 from the 3IL5 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.