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Computationally docked structures of congeneric ligands similar to BDBM5544. This Compound is an exact match to PDB HET ID 4SP in crystal structure 2C6O, and this crystal structure was used to guide the docking calculations.
Protein 2C6O
Reference 4SP, BDBM5544
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM5530 2C6O-results_5530.mol2 7.7887 970
BDBM5533 2C6O-results_5533.mol2 7.6675 6800
BDBM5537 2C6O-results_5537.mol2 8.1166 1800
BDBM5538 2C6O-results_5538.mol2 7.9710 1700
BDBM5541 2C6O-results_5541.mol2 7.6188 69
BDBM5542 2C6O-results_5542.mol2 8.0547 650
BDBM5544 2C6O-results_5544.mol2 10.2426 5;8
BDBM5545 2C6O-results_5545.mol2 10.7401 7
BDBM5546 2C6O-results_5546.mol2 10.2292 56
BDBM5547 2C6O-results_5547.mol2 10.6048 63
BDBM5548 2C6O-results_5548.mol2 9.5359 100
BDBM5549 2C6O-results_5549.mol2 10.2007 70
BDBM5550 2C6O-results_5550.mol2 8.7990 210
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 4SP from the 2C6O 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.