Computationally docked structures of congeneric ligands similar to BDBM17151. This Compound is an exact match to PDB HET ID C96 in crystal structure 2UZN, and this crystal structure was used to guide the docking calculations.
Protein 2UZN
Reference C96, BDBM17151
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM17141 2UZN-results_17141.mol2 6.0391180
BDBM17142 2UZN-results_17142.mol2 4.283319000
BDBM17143 2UZN-results_17143.mol2 5.838047000
BDBM17144 2UZN-results_17144.mol2 6.3987120
BDBM17145 2UZN-results_17145.mol2 7.9921570
BDBM17146 2UZN-results_17146.mol2 7.13812900
BDBM17147 2UZN-results_17147.mol2 7.1593150000
BDBM17148 2UZN-results_17148.mol2 4.84209300
BDBM17149 2UZN-results_17149.mol2 6.1550610
BDBM17150 2UZN-results_17150.mol2 5.4632570
BDBM17151 2UZN-results_17151.mol2 4.469730
BDBM17152 2UZN-results_17152.mol2 4.376227000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of C96 from the 2UZN 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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