BindingDB logo
myBDB logout
Computationally docked structures of congeneric ligands similar to BDBM18512. This Compound is an exact match to PDB HET ID CP6 in crystal structure 2BL9, and this crystal structure was used to guide the docking calculations.
Protein 2BL9
Reference CP6, BDBM18512
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM18512 2BL9-results_18512.mol2 5.5949 0.21
BDBM18775 2BL9-results_18775.mol2 4.9647 0.78
BDBM18776 2BL9-results_18776.mol2 5.4612 1
BDBM18777 2BL9-results_18777.mol2 7.2584 4
BDBM18779 2BL9-results_18779.mol2 6.7841 0.39
BDBM18780 2BL9-results_18780.mol2 6.1268 1
BDBM18781 2BL9-results_18781.mol2 5.7466 0.78
BDBM18782 2BL9-results_18782.mol2 4.3194 1
BDBM18783 2BL9-results_18783.mol2 5.1622 0.52
BDBM18784 2BL9-results_18784.mol2 5.3373 0.31
BDBM18785 2BL9-results_18785.mol2 4.4073 0.69
BDBM18788 2BL9-results_18788.mol2 5.3707 0.03
BDBM18789 2BL9-results_18789.mol2 4.5631 4
BDBM18790 2BL9-results_18790.mol2 6.2859 230
BDBM18791 2BL9-results_18791.mol2 7.0534 0.53
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of CP6 from the 2BL9 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