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Computationally docked structures of congeneric ligands similar to BDBM50131545. This Compound is an exact match to PDB HET ID 418 in crystal structure 1PH0, and this crystal structure was used to guide the docking calculations.
Protein 1PH0
Reference 418, BDBM50131545
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM13966 1PH0-results_13966.mol2 16.4434 17300;15849
BDBM13977 1PH0-results_13977.mol2 12.9098 8800
BDBM50131545 1PH0-results_50131545.mol2 20.9116 120;126
BDBM50131546 1PH0-results_50131546.mol2 19.9721 370
BDBM50131551 1PH0-results_50131551.mol2 18.3119 1600
BDBM50131555 1PH0-results_50131555.mol2 21.3476 42;32
BDBM50308852 1PH0-results_50308852.mol2 22.0818 18
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 418 from the 1PH0 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.