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 10.33965;8
BDBM5590 2C6M-results_5590.mol2 9.64002900
BDBM5595 2C6M-results_5595.mol2 9.14121
BDBM11435 2C6M-results_11435.mol2 3.404017
BDBM11437 2C6M-results_11437.mol2 2.36371200
BDBM11438 2C6M-results_11438.mol2 2.87691200
BDBM11447 2C6M-results_11447.mol2 11.102711000
BDBM11448 2C6M-results_11448.mol2 10.7201350
BDBM11449 2C6M-results_11449.mol2 8.8597730
BDBM11450 2C6M-results_11450.mol2 8.83207400
BDBM11451 2C6M-results_11451.mol2 7.2291400
BDBM11452 2C6M-results_11452.mol2 9.3616270
BDBM11453 2C6M-results_11453.mol2 9.6264120
BDBM11454 2C6M-results_11454.mol2 10.0540250
BDBM11455 2C6M-results_11455.mol2 9.6147260
*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.
Zoom = SHIFT + LEFT MOUSE BUTTON