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Computationally docked structures of congeneric ligands similar to BDBM50263771. This Compound is an exact match to PDB HET ID BZD in crystal structure 2QNB, and this crystal structure was used to guide the docking calculations.
Protein 2QNB
Reference BZD, BDBM50263771
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50263770 2QNB-results_50263770.mol2 7.5548 305000;370000
BDBM50263771 2QNB-results_50263771.mol2 3.4482 4600
BDBM50263773 2QNB-results_50263773.mol2 3.6193 350
BDBM50295845 2QNB-results_50295845.mol2 3.3698 6000
BDBM50295846 2QNB-results_50295846.mol2 4.0957 6300
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of BZD from the 2QNB 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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