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Computationally docked structures of congeneric ligands similar to BDBM13462. This Compound is an exact match to PDB HET ID UN7 in crystal structure 2F71, and this crystal structure was used to guide the docking calculations.
Protein 2F71
Reference UN7, BDBM13462
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM13435 2F71-results_13435.mol2 10.7930 285700
BDBM13436 2F71-results_13436.mol2 11.4760 271200
BDBM13438 2F71-results_13438.mol2 10.7690 153500
BDBM13439 2F71-results_13439.mol2 12.4132 148000
BDBM13442 2F71-results_13442.mol2 12.5124 83600
BDBM13443 2F71-results_13443.mol2 11.3628 64400
BDBM13453 2F71-results_13453.mol2 12.5385 242000
BDBM13454 2F71-results_13454.mol2 12.0516 224800
BDBM13455 2F71-results_13455.mol2 11.7982 198000
BDBM13456 2F71-results_13456.mol2 12.7261 183700
BDBM13457 2F71-results_13457.mol2 10.8401 146000
BDBM13458 2F71-results_13458.mol2 10.7778 101100
BDBM13460 2F71-results_13460.mol2 11.5637 82100
BDBM13461 2F71-results_13461.mol2 12.0394 4800
BDBM13462 2F71-results_13462.mol2 14.5859 2500
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of UN7 from the 2F71 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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