Computationally docked structures of congeneric ligands similar to BDBM35733. This Compound is an exact match to PDB HET ID OYS in crystal structure 3OYS, and this crystal structure was used to guide the docking calculations.
Protein 3OYS
Reference OYS, BDBM35733
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM11041 3OYS-results_11041.mol2 4.0829 27
BDBM16643 3OYS-results_16643.mol2 3.5410 246
BDBM16645 3OYS-results_16645.mol2 3.5403 232
BDBM16646 3OYS-results_16646.mol2 4.2488 227
BDBM16647 3OYS-results_16647.mol2 3.7674 258
BDBM16648 3OYS-results_16648.mol2 5.4268 214
BDBM16649 3OYS-results_16649.mol2 3.3935 230;2500
BDBM16650 3OYS-results_16650.mol2 5.6285 63
BDBM35733 3OYS-results_35733.mol2 6.2134 107;9
BDBM35736 3OYS-results_35736.mol2 6.3412 61
BDBM35737 3OYS-results_35737.mol2 5.1734 58
BDBM35738 3OYS-results_35738.mol2 5.7575 395
BDBM35739 3OYS-results_35739.mol2 6.0353 69
BDBM35740 3OYS-results_35740.mol2 5.8352 74
BDBM50345208 3OYS-results_50345208.mol2 4.9396 2810
BDBM50345218 3OYS-results_50345218.mol2 4.1723 339
BDBM50345221 3OYS-results_50345221.mol2 4.8502 3500
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of OYS from the 3OYS 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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