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Computationally docked structures of congeneric ligands similar to BDBM50195213. This Compound is an exact match to PDB HET ID 306 in crystal structure 2HY0, and this crystal structure was used to guide the docking calculations.
Protein 2HY0
Reference 306, BDBM50195213
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50195198 2HY0-results_50195198.mol2 9.4430 0.70
BDBM50195202 2HY0-results_50195202.mol2 8.0074 14
BDBM50195203 2HY0-results_50195203.mol2 8.5079 190
BDBM50195206 2HY0-results_50195206.mol2 8.8482 140
BDBM50195207 2HY0-results_50195207.mol2 7.1600 5
BDBM50195209 2HY0-results_50195209.mol2 8.7242 1
BDBM50195212 2HY0-results_50195212.mol2 6.5877 3
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 306 from the 2HY0 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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