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Computationally docked structures of congeneric ligands similar to BDBM35727. This Compound is an exact match to PDB HET ID 5UM in crystal structure 3R17, and this crystal structure was used to guide the docking calculations.
Protein 3R17
Reference 5UM, BDBM35727
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM11043 3R17-results_11043.mol2 4.6476 10
BDBM11596 3R17-results_11596.mol2 3.9955 29
BDBM35726 3R17-results_35726.mol2 4.9657 50
BDBM35727 3R17-results_35727.mol2 4.8111 390
BDBM35728 3R17-results_35728.mol2 4.4621 50
BDBM35729 3R17-results_35729.mol2 4.0526 52
BDBM35736 3R17-results_35736.mol2 5.6079 61
BDBM50415865 3R17-results_50415865.mol2 5.3144 100000000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 5UM from the 3R17 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.