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 7.89095;8
BDBM5590 2C6T-results_5590.mol2 8.60462900
BDBM5595 2C6T-results_5595.mol2 8.36321
BDBM11435 2C6T-results_11435.mol2 10.842917
BDBM11437 2C6T-results_11437.mol2 7.93301200
BDBM11438 2C6T-results_11438.mol2 8.71071200
BDBM11447 2C6T-results_11447.mol2 8.387511000
BDBM11448 2C6T-results_11448.mol2 8.9104350
BDBM11449 2C6T-results_11449.mol2 8.7723730
BDBM11450 2C6T-results_11450.mol2 8.24537400
BDBM11451 2C6T-results_11451.mol2 7.5910400
BDBM11452 2C6T-results_11452.mol2 9.3095270
BDBM11453 2C6T-results_11453.mol2 9.6219120
BDBM11454 2C6T-results_11454.mol2 9.6109250
BDBM11455 2C6T-results_11455.mol2 9.8940260
*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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