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Computationally docked structures of congeneric ligands similar to BDBM26554. This Compound is an exact match to PDB HET ID 440 in crystal structure 3B92, and this crystal structure was used to guide the docking calculations.
Protein 3B92
Reference 440, BDBM26554
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM26542 3B92-results_26542.mol2 7.3753 13
BDBM26551 3B92-results_26551.mol2 8.4937 56
BDBM26552 3B92-results_26552.mol2 8.5409 27
BDBM26553 3B92-results_26553.mol2 7.3023 8
BDBM26554 3B92-results_26554.mol2 7.7328 10
BDBM26557 3B92-results_26557.mol2 7.8790 50
BDBM26558 3B92-results_26558.mol2 7.7084 30
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 440 from the 3B92 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.