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Computationally docked structures of congeneric ligands similar to BDBM5550. This Compound is an exact match to PDB HET ID N76 in crystal structure 1OIU, and this crystal structure was used to guide the docking calculations.
Protein 1OIU
Reference N76, BDBM5550
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM5530 1OIU-results_5530.mol2 8.5237 970
BDBM5533 1OIU-results_5533.mol2 8.7301 6800
BDBM5538 1OIU-results_5538.mol2 8.6415 1700
BDBM5541 1OIU-results_5541.mol2 9.2516 69
BDBM5542 1OIU-results_5542.mol2 8.5575 650
BDBM5544 1OIU-results_5544.mol2 5.6347 5;8
BDBM5545 1OIU-results_5545.mol2 6.4402 7
BDBM5546 1OIU-results_5546.mol2 8.6216 56
BDBM5547 1OIU-results_5547.mol2 8.5863 63
BDBM5548 1OIU-results_5548.mol2 8.1791 100
BDBM5549 1OIU-results_5549.mol2 5.3876 70
BDBM5550 1OIU-results_5550.mol2 9.2998 210
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of N76 from the 1OIU 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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