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Computationally docked structures of congeneric ligands similar to BDBM16505. This Compound is an exact match to PDB HET ID 77B in crystal structure 2DCC, and this crystal structure was used to guide the docking calculations.
Protein 2DCC
Reference 77B, BDBM16505
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM16499 2DCC-results_16499.mol2 3.5934 23
BDBM16500 2DCC-results_16500.mol2 5.6237 24
BDBM16501 2DCC-results_16501.mol2 3.6890 410
BDBM16502 2DCC-results_16502.mol2 5.6297 29
BDBM16504 2DCC-results_16504.mol2 6.2681 9100
BDBM16505 2DCC-results_16505.mol2 7.0043 46000
BDBM16506 2DCC-results_16506.mol2 3.3730 15300
BDBM16508 2DCC-results_16508.mol2 5.1547 120
BDBM16509 2DCC-results_16509.mol2 4.6000 38
BDBM16510 2DCC-results_16510.mol2 0.8619 40
BDBM50042427 2DCC-results_50042427.mol2 5.4504 1300
BDBM50042430 2DCC-results_50042430.mol2 5.9488 31000
BDBM50042438 2DCC-results_50042438.mol2 4.8411 >400000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 77B from the 2DCC 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.