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Computationally docked structures of congeneric ligands similar to BDBM50339601. This Compound is an exact match to PDB HET ID R21 in crystal structure 3NB5, and this crystal structure was used to guide the docking calculations.
Protein 3NB5
Reference R21, BDBM50339601
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM11047 3NB5-results_11047.mol2 4.6498 24
BDBM35731 3NB5-results_35731.mol2 5.2354 53
BDBM35735 3NB5-results_35735.mol2 5.0633 67
BDBM35741 3NB5-results_35741.mol2 4.8297 97
BDBM50339598 3NB5-results_50339598.mol2 3.1268 9800
BDBM50339599 3NB5-results_50339599.mol2 4.1453 10800
BDBM50339600 3NB5-results_50339600.mol2 5.2787 11500
BDBM50339601 3NB5-results_50339601.mol2 4.9446 18
BDBM50339604 3NB5-results_50339604.mol2 2.1418 9400
BDBM50345226 3NB5-results_50345226.mol2 5.9099 34
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of R21 from the 3NB5 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.