Computationally docked structures of congeneric ligands similar to BDBM11053. This Compound is an exact match to PDB HET ID BOS in crystal structure 2HD6, and this crystal structure was used to guide the docking calculations.
Protein 2HD6
Reference BOS, BDBM11053
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM10892 2HD6-results_10892.mol2 4.4449210
BDBM10893 2HD6-results_10893.mol2 4.3421133
BDBM11052 2HD6-results_11052.mol2 6.82844975
BDBM11053 2HD6-results_11053.mol2 3.732916
BDBM11382 2HD6-results_11382.mol2 4.372429
BDBM16643 2HD6-results_16643.mol2 3.8597246
BDBM16645 2HD6-results_16645.mol2 4.2761232
BDBM16652 2HD6-results_16652.mol2 4.367337
BDBM16653 2HD6-results_16653.mol2 4.380017
BDBM35733 2HD6-results_35733.mol2 4.5699107;9
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of BOS from the 2HD6 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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