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Computationally docked structures of congeneric ligands similar to BDBM50146756. This Compound is an exact match to PDB HET ID P9B in crystal structure 3N0N, and this crystal structure was used to guide the docking calculations.
Protein 3N0N
Reference P9B, BDBM50146756
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM16654 3N0N-results_16654.mol2 5.2789 240;3730
BDBM54376 3N0N-results_54376.mol2 5.3301 781
BDBM50146756 3N0N-results_50146756.mol2 3.1704 50;8
BDBM50334354 3N0N-results_50334354.mol2 4.7165 960;96
BDBM50334355 3N0N-results_50334355.mol2 4.9043 1290
BDBM50334356 3N0N-results_50334356.mol2 4.4500 2634
BDBM50334362 3N0N-results_50334362.mol2 5.0201 5005
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of P9B from the 3N0N 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.