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 3.6009320
BDBM10860 2NNO-results_10860.mol2 4.4086170;612;170000;17100;5880000;0.014000
BDBM10861 2NNO-results_10861.mol2 4.7766160;160000;6250000;37;0.01;>10003100
BDBM10876 2NNO-results_10876.mol2 3.513494;80;46;125;7990000;0.015700
BDBM10877 2NNO-results_10877.mol2 4.0219125;110;500000000;0.50392000;428600
BDBM11377 2NNO-results_11377.mol2 4.426370
BDBM29277 2NNO-results_29277.mol2 3.8508495
BDBM50236140 2NNO-results_50236140.mol2 3.42655;72
BDBM50415858 2NNO-results_50415858.mol2 5.824515100000
BDBM50415863 2NNO-results_50415863.mol2 4.63200.05;909000098300;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.
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