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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 3.7970 59
BDBM11430 2C6L-results_11430.mol2 10.9322 7
BDBM11431 2C6L-results_11431.mol2 10.9888 8
BDBM11432 2C6L-results_11432.mol2 9.2111 10
BDBM11449 2C6L-results_11449.mol2 8.0871 730
BDBM11450 2C6L-results_11450.mol2 8.5127 7400
BDBM11451 2C6L-results_11451.mol2 7.6837 400
BDBM11452 2C6L-results_11452.mol2 9.4051 270
BDBM11453 2C6L-results_11453.mol2 10.1695 120
BDBM11454 2C6L-results_11454.mol2 10.3515 250
BDBM11455 2C6L-results_11455.mol2 9.7867 260
*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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