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Computationally docked structures of congeneric ligands similar to BDBM18862. This Compound is an exact match to PDB HET ID 4HY in crystal structure 3JZC, and this crystal structure was used to guide the docking calculations.
Protein 3JZC
Reference 4HY, BDBM18862
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM18862 3JZC-results_18862.mol2 9.6385 0.05;0.04
BDBM18864 3JZC-results_18864.mol2 9.3022 0.02
BDBM50171807 3JZC-results_50171807.mol2 8.7971 2140
BDBM50178971 3JZC-results_50178971.mol2 7.9622 0.26
BDBM50274809 3JZC-results_50274809.mol2 10.3944 0.84
BDBM50275225 3JZC-results_50275225.mol2 7.6212 271
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 4HY from the 3JZC 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.