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Computationally docked structures of congeneric ligands similar to BDBM12028. This Compound is an exact match to PDB HET ID F18 in crystal structure 3TNW, and this crystal structure was used to guide the docking calculations.
Protein 3TNW
Reference F18, BDBM12028
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM12024 3TNW-results_12024.mol2 5.7675 >100000
BDBM12025 3TNW-results_12025.mol2 5.4862 88000
BDBM12026 3TNW-results_12026.mol2 6.7907 >100000
BDBM12027 3TNW-results_12027.mol2 5.8833 >100000
BDBM12028 3TNW-results_12028.mol2 7.6884 69000
BDBM12029 3TNW-results_12029.mol2 6.2268 >100000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of F18 from the 3TNW 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.