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Computationally docked structures of congeneric ligands similar to BDBM22030. This Compound is an exact match to PDB HET ID DP1 in crystal structure 1P6K, and this crystal structure was used to guide the docking calculations.
Protein 1P6K
Reference DP1, BDBM22030
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM21960 1P6K-results_21960.mol2 7.7917 34000
BDBM21961 1P6K-results_21961.mol2 7.6010 21000
BDBM22030 1P6K-results_22030.mol2 7.0945 67000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of DP1 from the 1P6K 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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