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Computationally docked structures of congeneric ligands similar to BDBM11448. This Compound is an exact match to PDB HET ID DT5 in crystal structure 2C6T, and this crystal structure was used to guide the docking calculations.
Protein 2C6T
Reference DT5, BDBM11448
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM5544 2C6T-results_5544.mol2 7.8909 5;8
BDBM5590 2C6T-results_5590.mol2 8.6046 2900
BDBM5595 2C6T-results_5595.mol2 8.3632 1
BDBM11435 2C6T-results_11435.mol2 10.8429 17
BDBM11437 2C6T-results_11437.mol2 7.9330 1200
BDBM11438 2C6T-results_11438.mol2 8.7107 1200
BDBM11447 2C6T-results_11447.mol2 8.3875 11000
BDBM11448 2C6T-results_11448.mol2 8.9104 350
BDBM11449 2C6T-results_11449.mol2 8.7723 730
BDBM11450 2C6T-results_11450.mol2 8.2453 7400
BDBM11451 2C6T-results_11451.mol2 7.5910 400
BDBM11452 2C6T-results_11452.mol2 9.3095 270
BDBM11453 2C6T-results_11453.mol2 9.6219 120
BDBM11454 2C6T-results_11454.mol2 9.6109 250
BDBM11455 2C6T-results_11455.mol2 9.8940 260
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of DT5 from the 2C6T 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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