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Computationally docked structures of congeneric ligands similar to BDBM10861. This Compound is an exact match to PDB HET ID ZYX in crystal structure 2NNG, and this crystal structure was used to guide the docking calculations.
Protein 2NNG
Reference ZYX, BDBM10861
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM10859 2NNG-results_10859.mol2 3.6361 320;320000292900;331700
BDBM10861 2NNG-results_10861.mol2 3.9714 160;160000;6250288;62517273100
BDBM10876 2NNG-results_10876.mol2 4.1792 94;80;46;80000;125;8000184;79983435700
BDBM10877 2NNG-results_10877.mol2 4.2892 125;125000;110;9090756;500034535392000;428600
BDBM10901 2NNG-results_10901.mol2 5.2809 94
BDBM11047 2NNG-results_11047.mol2 4.5605 24
BDBM11377 2NNG-results_11377.mol2 5.1083 70
BDBM16660 2NNG-results_16660.mol2 5.6799 28
BDBM50211828 2NNG-results_50211828.mol2 5.2581 15
BDBM50236140 2NNG-results_50236140.mol2 3.7946 5
BDBM50345226 2NNG-results_50345226.mol2 5.1921 34
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of ZYX from the 2NNG 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.