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Computationally docked structures of congeneric ligands similar to BDBM5541. This Compound is an exact match to PDB HET ID N20 in crystal structure 1OI9, and this crystal structure was used to guide the docking calculations.
Protein 1OI9
Reference N20, BDBM5541
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM5530 1OI9-results_5530.mol2 9.3641 970
BDBM5531 1OI9-results_5531.mol2 9.0330 2300
BDBM5533 1OI9-results_5533.mol2 9.1134 6800
BDBM5534 1OI9-results_5534.mol2 9.0270 12000
BDBM5536 1OI9-results_5536.mol2 10.4403 400
BDBM5537 1OI9-results_5537.mol2 9.5439 1800
BDBM5538 1OI9-results_5538.mol2 9.8471 1700
BDBM5541 1OI9-results_5541.mol2 9.5617 69
BDBM5542 1OI9-results_5542.mol2 10.3058 650
BDBM5548 1OI9-results_5548.mol2 9.5704 100
BDBM5558 1OI9-results_5558.mol2 9.7726 300
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of N20 from the 1OI9 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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