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Computationally docked structures of congeneric ligands similar to BDBM7949. This Compound is an exact match to PDB HET ID AHN in crystal structure 2AFW, and this crystal structure was used to guide the docking calculations.
Protein 2AFW
Reference AHN, BDBM7949
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM7949 2AFW-results_7949.mol2 3.0743 17000;5748;1698
BDBM7950 2AFW-results_7950.mol2 2.7370 560000
BDBM7952 2AFW-results_7952.mol2 2.2376 1530000
BDBM7966 2AFW-results_7966.mol2 2.1633 850000
BDBM7967 2AFW-results_7967.mol2 4.3893 120000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of AHN from the 2AFW 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.