Computationally docked structures of congeneric ligands similar to BDBM13808. This Compound is an exact match to PDB HET ID F20 in crystal structure 2CMA, and this crystal structure was used to guide the docking calculations.
Protein 2CMA
Reference F20, BDBM13808
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM13465 2CMA-results_13465.mol2 13.7209190;>100000;240;179887
BDBM13488 2CMA-results_13488.mol2 8.69062600
BDBM13489 2CMA-results_13489.mol2 7.7172300
BDBM13491 2CMA-results_13491.mol2 8.47613200
BDBM13492 2CMA-results_13492.mol2 9.3994600
BDBM13807 2CMA-results_13807.mol2 10.3207210;660693
BDBM13808 2CMA-results_13808.mol2 9.4178185;149968
BDBM13809 2CMA-results_13809.mol2 15.043965
BDBM13811 2CMA-results_13811.mol2 12.72213000;2999163
BDBM13812 2CMA-results_13812.mol2 9.923716000;15995580
BDBM14268 2CMA-results_14268.mol2 13.802435
BDBM50189674 2CMA-results_50189674.mol2 11.3768940
BDBM50228011 2CMA-results_50228011.mol2 8.08545030
BDBM50341990 2CMA-results_50341990.mol2 12.736140;39994
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of F20 from the 2CMA 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.
Zoom = SHIFT + LEFT MOUSE BUTTON