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Computationally docked structures of congeneric ligands similar to BDBM11449. This Compound is an exact match to PDB HET ID DT2 in crystal structure 2C6K, and this crystal structure was used to guide the docking calculations.
Protein 2C6K
Reference DT2, BDBM11449
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM11430 2C6K-results_11430.mol2 9.8588 7
BDBM11431 2C6K-results_11431.mol2 10.1083 8
BDBM11432 2C6K-results_11432.mol2 8.4298 10
BDBM11449 2C6K-results_11449.mol2 7.6723 730
BDBM11451 2C6K-results_11451.mol2 6.5836 400
BDBM11452 2C6K-results_11452.mol2 8.0101 270
BDBM11453 2C6K-results_11453.mol2 8.8736 120
BDBM11454 2C6K-results_11454.mol2 8.1793 250
BDBM11455 2C6K-results_11455.mol2 8.8555 260
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of DT2 from the 2C6K 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.