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Computationally docked structures of congeneric ligands similar to BDBM34108. This Compound is an exact match to PDB HET ID M08 in crystal structure 2QRH, and this crystal structure was used to guide the docking calculations.
Protein 2QRH
Reference M08, BDBM34108
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM34106 2QRH-results_34106.mol2 12.4239 6600
BDBM34107 2QRH-results_34107.mol2 12.7639 7900
BDBM34108 2QRH-results_34108.mol2 11.9771 19600
BDBM34109 2QRH-results_34109.mol2 11.1778 92500
BDBM34110 2QRH-results_34110.mol2 12.9409 630
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of M08 from the 2QRH 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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