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Computationally docked structures of congeneric ligands similar to BDBM31801. This Compound is an exact match to PDB HET ID VGF in crystal structure 2WD8, and this crystal structure was used to guide the docking calculations.
Protein 2WD8
Reference VGF, BDBM31801
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM31798 2WD8-results_31798.mol2 4.1352 400
BDBM31799 2WD8-results_31799.mol2 4.0468 510
BDBM31800 2WD8-results_31800.mol2 6.0540 47
BDBM31801 2WD8-results_31801.mol2 5.1796 7
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of VGF from the 2WD8 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.