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Computationally docked structures of congeneric ligands similar to BDBM11447. This Compound is an exact match to PDB HET ID DT1 in crystal structure 2C6I, and this crystal structure was used to guide the docking calculations.
Protein 2C6I
Reference DT1, BDBM11447
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM5544 2C6I-results_5544.mol2 10.8752 5;8
BDBM5545 2C6I-results_5545.mol2 11.6028 7
BDBM5590 2C6I-results_5590.mol2 10.5271 2900
BDBM5595 2C6I-results_5595.mol2 10.2349 1
BDBM11435 2C6I-results_11435.mol2 2.1477 17
BDBM11437 2C6I-results_11437.mol2 1.7852 1200
BDBM11447 2C6I-results_11447.mol2 11.3907 11000
BDBM11448 2C6I-results_11448.mol2 10.2781 350
BDBM11449 2C6I-results_11449.mol2 10.3139 730
BDBM11450 2C6I-results_11450.mol2 9.8293 7400
BDBM11451 2C6I-results_11451.mol2 8.9339 400
BDBM11452 2C6I-results_11452.mol2 10.3248 270
BDBM11453 2C6I-results_11453.mol2 10.8849 120
BDBM11454 2C6I-results_11454.mol2 10.3960 250
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of DT1 from the 2C6I 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.