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 11.6385190;>100000;240;179887
BDBM13806 2CMB-results_13806.mol2 4.70081350
BDBM13807 2CMB-results_13807.mol2 2.6208210;660693
BDBM13808 2CMB-results_13808.mol2 4.0424185;149968
BDBM13809 2CMB-results_13809.mol2 12.764265
BDBM13811 2CMB-results_13811.mol2 2.71923000;2999163
BDBM13812 2CMB-results_13812.mol2 2.614716000;15995580
BDBM14268 2CMB-results_14268.mol2 11.784935
BDBM50341990 2CMB-results_50341990.mol2 12.076240;39994
*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.
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