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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 4.4449 210
BDBM10893 2HD6-results_10893.mol2 4.3421 133
BDBM11052 2HD6-results_11052.mol2 6.8284 4975
BDBM11053 2HD6-results_11053.mol2 3.7329 16
BDBM11382 2HD6-results_11382.mol2 4.3724 29
BDBM16643 2HD6-results_16643.mol2 3.8597 246
BDBM16645 2HD6-results_16645.mol2 4.2761 232
BDBM16652 2HD6-results_16652.mol2 4.3673 37
BDBM16653 2HD6-results_16653.mol2 4.3800 17
BDBM35733 2HD6-results_35733.mol2 4.5699 107;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.