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Computationally docked structures of congeneric ligands similar to BDBM13433. This Compound is an exact match to PDB HET ID 1C2 in crystal structure 2F6T, and this crystal structure was used to guide the docking calculations.
Protein 2F6T
Reference 1C2, BDBM13433
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM13433 2F6T-results_13433.mol2 11.2131 2400042500
BDBM13435 2F6T-results_13435.mol2 10.7366 285700
BDBM13436 2F6T-results_13436.mol2 11.7237 271200
BDBM13438 2F6T-results_13438.mol2 10.1069 153500
BDBM13439 2F6T-results_13439.mol2 11.9831 148000
BDBM13443 2F6T-results_13443.mol2 11.4884 64400
BDBM13444 2F6T-results_13444.mol2 11.0130 37000
BDBM13447 2F6T-results_13447.mol2 11.0716 >500000
BDBM13448 2F6T-results_13448.mol2 11.7694 120200
BDBM13449 2F6T-results_13449.mol2 12.0740 51400
BDBM13450 2F6T-results_13450.mol2 11.4113 19000
BDBM13451 2F6T-results_13451.mol2 11.8318 16700
BDBM13455 2F6T-results_13455.mol2 10.7627 198000
BDBM13461 2F6T-results_13461.mol2 11.3895 4800
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 1C2 from the 2F6T 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.