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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 3TN8, and this crystal structure was used to guide the docking calculations.
Protein 3TN8
Reference F18, BDBM12028
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM12024 3TN8-results_12024.mol2 8.0030 15000
BDBM12025 3TN8-results_12025.mol2 7.7375 5600
BDBM12026 3TN8-results_12026.mol2 9.1608 12400
BDBM12027 3TN8-results_12027.mol2 8.3137 1500
BDBM12028 3TN8-results_12028.mol2 9.9547 350350
BDBM12029 3TN8-results_12029.mol2 7.2175 26000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of F18 from the 3TN8 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.