Computationally docked structures of congeneric ligands similar to BDBM7167. This Compound is an exact match to PDB HET ID SBC in crystal structure 2BKZ, and this crystal structure was used to guide the docking calculations.
Protein 2BKZ
Reference SBC, BDBM7167
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM7167 2BKZ-results_7167.mol2 8.13220.30
BDBM7169 2BKZ-results_7169.mol2 9.31352
BDBM7171 2BKZ-results_7171.mol2 8.953310
BDBM7173 2BKZ-results_7173.mol2 10.84672
BDBM7175 2BKZ-results_7175.mol2 9.1204150
BDBM7177 2BKZ-results_7177.mol2 8.16591
BDBM7181 2BKZ-results_7181.mol2 6.969914
BDBM7183 2BKZ-results_7183.mol2 7.424015
BDBM7185 2BKZ-results_7185.mol2 7.77409
BDBM7187 2BKZ-results_7187.mol2 7.21138
BDBM7189 2BKZ-results_7189.mol2 6.850736
BDBM7195 2BKZ-results_7195.mol2 7.24015
BDBM7200 2BKZ-results_7200.mol2 6.94369
BDBM7232 2BKZ-results_7232.mol2 11.8204160
BDBM7234 2BKZ-results_7234.mol2 10.4496200
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of SBC from the 2BKZ 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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