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 6.64711600
BDBM23572 3IL5-results_23572.mol2 7.43791600
BDBM23573 3IL5-results_23573.mol2 5.4914160000;159956
BDBM23574 3IL5-results_23574.mol2 7.297011400;11403
BDBM23575 3IL5-results_23575.mol2 6.58698400;8395
BDBM23576 3IL5-results_23576.mol2 7.16142200;2198
BDBM23577 3IL5-results_23577.mol2 7.35006100;6095
BDBM23578 3IL5-results_23578.mol2 7.79782100;2099
BDBM23581 3IL5-results_23581.mol2 7.49071100
BDBM23586 3IL5-results_23586.mol2 7.831762
*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.
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