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Computationally docked structures of congeneric ligands similar to BDBM29277. This Compound is an exact match to PDB HET ID M28 in crystal structure 2NNO, and this crystal structure was used to guide the docking calculations.
Protein 2NNO
Reference M28, BDBM29277
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM10859 2NNO-results_10859.mol2 3.6009 320;320000292900;331700
BDBM10860 2NNO-results_10860.mol2 4.4086 170;612;170000;5883016;17100;58884374000
BDBM10861 2NNO-results_10861.mol2 4.7766 160;160000;6250288;62517273100
BDBM10876 2NNO-results_10876.mol2 3.5134 94;80;46;80000;125;8000184;79983435700
BDBM10877 2NNO-results_10877.mol2 4.0219 125;125000;110;9090756;500034535392000;428600
BDBM11377 2NNO-results_11377.mol2 4.4263 70
BDBM29277 2NNO-results_29277.mol2 3.8508 495
BDBM50236140 2NNO-results_50236140.mol2 3.4265 5
BDBM50415858 2NNO-results_50415858.mol2 5.8245 15135612
BDBM50415863 2NNO-results_50415863.mol2 4.6320 0.05;909913398300;125400
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of M28 from the 2NNO 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.