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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 2C6M, and this crystal structure was used to guide the docking calculations.
Protein 2C6M
Reference DT5, BDBM11448
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM5544 2C6M-results_5544.mol2 10.3396 5;8
BDBM5590 2C6M-results_5590.mol2 9.6400 2900
BDBM5595 2C6M-results_5595.mol2 9.1412 1
BDBM11435 2C6M-results_11435.mol2 3.4040 17
BDBM11437 2C6M-results_11437.mol2 2.3637 1200
BDBM11438 2C6M-results_11438.mol2 2.8769 1200
BDBM11447 2C6M-results_11447.mol2 11.1027 11000
BDBM11448 2C6M-results_11448.mol2 10.7201 350
BDBM11449 2C6M-results_11449.mol2 8.8597 730
BDBM11450 2C6M-results_11450.mol2 8.8320 7400
BDBM11451 2C6M-results_11451.mol2 7.2291 400
BDBM11452 2C6M-results_11452.mol2 9.3616 270
BDBM11453 2C6M-results_11453.mol2 9.6264 120
BDBM11454 2C6M-results_11454.mol2 10.0540 250
BDBM11455 2C6M-results_11455.mol2 9.6147 260
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of DT5 from the 2C6M 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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