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Computationally docked structures of congeneric ligands similar to BDBM11031. This Compound is an exact match to PDB HET ID 3CC in crystal structure 2QO8, and this crystal structure was used to guide the docking calculations.
Protein 2QO8
Reference 3CC, BDBM11031
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM11029 2QO8-results_11029.mol2 3.5618 1;2
BDBM11031 2QO8-results_11031.mol2 4.7387 0.90
BDBM11032 2QO8-results_11032.mol2 5.1073 32
BDBM11036 2QO8-results_11036.mol2 3.9804 10
BDBM11037 2QO8-results_11037.mol2 4.3626 46
BDBM11038 2QO8-results_11038.mol2 3.1616 8
BDBM11039 2QO8-results_11039.mol2 5.1620 128
BDBM50155549 2QO8-results_50155549.mol2 4.9962 3
BDBM50155551 2QO8-results_50155551.mol2 3.7123 65
BDBM50155553 2QO8-results_50155553.mol2 3.8740 28
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 3CC from the 2QO8 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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