Computationally docked structures of congeneric ligands similar to BDBM18512. This Compound is an exact match to PDB HET ID CP6 in crystal structure 2BLA, and this crystal structure was used to guide the docking calculations.
Protein 2BLA
Reference CP6, BDBM18512
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM18512 2BLA-results_18512.mol2 4.57473
BDBM18775 2BLA-results_18775.mol2 3.279963
BDBM18776 2BLA-results_18776.mol2 4.850628
BDBM18777 2BLA-results_18777.mol2 6.249024
BDBM18779 2BLA-results_18779.mol2 5.24712
BDBM18780 2BLA-results_18780.mol2 5.744838
BDBM18781 2BLA-results_18781.mol2 4.86577
BDBM18782 2BLA-results_18782.mol2 4.517347
BDBM18783 2BLA-results_18783.mol2 4.96921
BDBM18784 2BLA-results_18784.mol2 4.92740.54
BDBM18785 2BLA-results_18785.mol2 3.86521
BDBM18788 2BLA-results_18788.mol2 4.68440.08
BDBM18789 2BLA-results_18789.mol2 3.763522
BDBM18790 2BLA-results_18790.mol2 6.52580.90
BDBM18791 2BLA-results_18791.mol2 6.08800.81
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of CP6 from the 2BLA 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.
Zoom = SHIFT + LEFT MOUSE BUTTON