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Computationally docked structures of congeneric ligands similar to BDBM18788. This Compound is an exact match to PDB HET ID CP7 in crystal structure 2BLC, and this crystal structure was used to guide the docking calculations.
Protein 2BLC
Reference CP7, BDBM18788
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM18512 2BLC-results_18512.mol2 3.5032 3
BDBM18775 2BLC-results_18775.mol2 2.8325 63
BDBM18776 2BLC-results_18776.mol2 4.1630 28
BDBM18777 2BLC-results_18777.mol2 5.0329 24
BDBM18779 2BLC-results_18779.mol2 4.5727 2
BDBM18780 2BLC-results_18780.mol2 5.1608 38
BDBM18781 2BLC-results_18781.mol2 3.1834 7
BDBM18782 2BLC-results_18782.mol2 4.1787 47
BDBM18783 2BLC-results_18783.mol2 3.5581 1
BDBM18784 2BLC-results_18784.mol2 5.5753 0.54
BDBM18785 2BLC-results_18785.mol2 4.9562 1
BDBM18788 2BLC-results_18788.mol2 5.1187 0.08
BDBM18789 2BLC-results_18789.mol2 4.3085 22
BDBM18790 2BLC-results_18790.mol2 7.4975 0.90
BDBM18791 2BLC-results_18791.mol2 6.4235 0.81
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of CP7 from the 2BLC 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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