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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 3TNH, and this crystal structure was used to guide the docking calculations.
Protein 3TNH
Reference F18, BDBM12028
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM12024 3TNH-results_12024.mol2 5.8895 15000
BDBM12025 3TNH-results_12025.mol2 5.6027 5600
BDBM12026 3TNH-results_12026.mol2 6.8541 12400
BDBM12027 3TNH-results_12027.mol2 7.2218 1500
BDBM12028 3TNH-results_12028.mol2 7.3086 350350
BDBM12029 3TNH-results_12029.mol2 5.7908 26000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of F18 from the 3TNH 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.