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Computationally docked structures of congeneric ligands similar to BDBM13809. This Compound is an exact match to PDB HET ID F17 in crystal structure 2CMB, and this crystal structure was used to guide the docking calculations.
Protein 2CMB
Reference F17, BDBM13809
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM13465 2CMB-results_13465.mol2 11.6385 190;>100000;240
BDBM13806 2CMB-results_13806.mol2 4.7008 1350
BDBM13807 2CMB-results_13807.mol2 2.6208 210
BDBM13808 2CMB-results_13808.mol2 4.0424 185
BDBM13809 2CMB-results_13809.mol2 12.7642 65
BDBM13811 2CMB-results_13811.mol2 2.7192 3000
BDBM13812 2CMB-results_13812.mol2 2.6147 16000
BDBM14268 2CMB-results_14268.mol2 11.7849 35
BDBM50341990 2CMB-results_50341990.mol2 12.0762 40
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of F17 from the 2CMB 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.