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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 4.5747 3
BDBM18775 2BLA-results_18775.mol2 3.2799 63
BDBM18776 2BLA-results_18776.mol2 4.8506 28
BDBM18777 2BLA-results_18777.mol2 6.2490 24
BDBM18779 2BLA-results_18779.mol2 5.2471 2
BDBM18780 2BLA-results_18780.mol2 5.7448 38
BDBM18781 2BLA-results_18781.mol2 4.8657 7
BDBM18782 2BLA-results_18782.mol2 4.5173 47
BDBM18783 2BLA-results_18783.mol2 4.9692 1
BDBM18784 2BLA-results_18784.mol2 4.9274 0.54
BDBM18785 2BLA-results_18785.mol2 3.8652 1
BDBM18788 2BLA-results_18788.mol2 4.6844 0.08
BDBM18789 2BLA-results_18789.mol2 3.7635 22
BDBM18790 2BLA-results_18790.mol2 6.5258 0.90
BDBM18791 2BLA-results_18791.mol2 6.0880 0.81
*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.
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