Computationally docked structures of congeneric ligands similar to BDBM18788. This Compound is an exact match to PDB HET ID CP7 in crystal structure 2BLB, and this crystal structure was used to guide the docking calculations.
Protein 2BLB
Reference CP7, BDBM18788
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM18512 2BLB-results_18512.mol2 5.3224 0.21
BDBM18775 2BLB-results_18775.mol2 4.6055 0.78
BDBM18776 2BLB-results_18776.mol2 6.3441 1
BDBM18777 2BLB-results_18777.mol2 6.4071 4
BDBM18779 2BLB-results_18779.mol2 6.2378 0.39
BDBM18780 2BLB-results_18780.mol2 5.2220 1
BDBM18781 2BLB-results_18781.mol2 5.2065 0.78
BDBM18782 2BLB-results_18782.mol2 3.7706 1
BDBM18783 2BLB-results_18783.mol2 5.2563 0.52
BDBM18784 2BLB-results_18784.mol2 5.4451 0.31
BDBM18785 2BLB-results_18785.mol2 4.7402 0.69
BDBM18788 2BLB-results_18788.mol2 5.3360 0.03
BDBM18789 2BLB-results_18789.mol2 4.2876 4
BDBM18790 2BLB-results_18790.mol2 6.3491 230
BDBM18791 2BLB-results_18791.mol2 6.1754 0.53
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of CP7 from the 2BLB 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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