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Computationally docked structures of congeneric ligands similar to BDBM13463. This Compound is an exact match to PDB HET ID UN6 in crystal structure 2F70, and this crystal structure was used to guide the docking calculations.
Protein 2F70
Reference UN6, BDBM13463
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM13437 2F70-results_13437.mol2 4.1412 164000
BDBM13439 2F70-results_13439.mol2 3.6188 148000
BDBM13443 2F70-results_13443.mol2 8.8717 64400
BDBM13454 2F70-results_13454.mol2 2.8236 224800
BDBM13455 2F70-results_13455.mol2 3.0612 198000
BDBM13457 2F70-results_13457.mol2 2.2901 146000
BDBM13463 2F70-results_13463.mol2 13.2500 33500
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of UN6 from the 2F70 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.