Computationally docked structures of congeneric ligands similar to BDBM11452. This Compound is an exact match to PDB HET ID DT4 in crystal structure 2C6L, and this crystal structure was used to guide the docking calculations.
Protein 2C6L
Reference DT4, BDBM11452
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM11428 2C6L-results_11428.mol2 3.797059
BDBM11430 2C6L-results_11430.mol2 10.93227
BDBM11431 2C6L-results_11431.mol2 10.98888
BDBM11432 2C6L-results_11432.mol2 9.211110
BDBM11449 2C6L-results_11449.mol2 8.0871730
BDBM11450 2C6L-results_11450.mol2 8.51277400
BDBM11451 2C6L-results_11451.mol2 7.6837400
BDBM11452 2C6L-results_11452.mol2 9.4051270
BDBM11453 2C6L-results_11453.mol2 10.1695120
BDBM11454 2C6L-results_11454.mol2 10.3515250
BDBM11455 2C6L-results_11455.mol2 9.7867260
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of DT4 from the 2C6L 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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