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Computationally docked structures of congeneric ligands similar to BDBM50300028. This Compound is an exact match to PDB HET ID Q4A in crystal structure 3FPD, and this crystal structure was used to guide the docking calculations.
Protein 3FPD
Reference Q4A, BDBM50300028
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50300028 3FPD-results_50300028.mol2 6.7805 0.70;34;27;38000;700
BDBM50300041 3FPD-results_50300041.mol2 9.9192 20;58;50
BDBM50323813 3FPD-results_50323813.mol2 11.5526 23;15
BDBM50353128 3FPD-results_50353128.mol2 10.2821 19
BDBM50396024 3FPD-results_50396024.mol2 9.8786 136
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of Q4A from the 3FPD 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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