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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 13.7209 190;>100000;240
BDBM13488 2CMA-results_13488.mol2 8.6906 2600
BDBM13489 2CMA-results_13489.mol2 7.7172 300
BDBM13491 2CMA-results_13491.mol2 8.4761 3200
BDBM13492 2CMA-results_13492.mol2 9.3994 600
BDBM13807 2CMA-results_13807.mol2 10.3207 210
BDBM13808 2CMA-results_13808.mol2 9.4178 185
BDBM13809 2CMA-results_13809.mol2 15.0439 65
BDBM13811 2CMA-results_13811.mol2 12.7221 3000
BDBM13812 2CMA-results_13812.mol2 9.9237 16000
BDBM14268 2CMA-results_14268.mol2 13.8024 35
BDBM50189674 2CMA-results_50189674.mol2 11.3768 940
BDBM50228011 2CMA-results_50228011.mol2 8.0854 5030
BDBM50341990 2CMA-results_50341990.mol2 12.7361 40
*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.