Computationally docked structures of congeneric ligands similar to BDBM11428. This Compound is an exact match to PDB HET ID CT9 in crystal structure 1Y91, and this crystal structure was used to guide the docking calculations.
Protein 1Y91
Reference CT9, BDBM11428
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM11428 1Y91-results_11428.mol2 11.169959
BDBM11429 1Y91-results_11429.mol2 11.52074
BDBM11430 1Y91-results_11430.mol2 9.06517
BDBM11431 1Y91-results_11431.mol2 9.38768
BDBM11432 1Y91-results_11432.mol2 8.634810
BDBM11433 1Y91-results_11433.mol2 10.656361
BDBM11434 1Y91-results_11434.mol2 9.643392
BDBM11435 1Y91-results_11435.mol2 10.979517
BDBM11436 1Y91-results_11436.mol2 11.11832100
BDBM11437 1Y91-results_11437.mol2 8.53091200
BDBM11439 1Y91-results_11439.mol2 9.00822
BDBM11441 1Y91-results_11441.mol2 9.943016
BDBM11449 1Y91-results_11449.mol2 7.3216730
BDBM11452 1Y91-results_11452.mol2 8.3267270
BDBM11453 1Y91-results_11453.mol2 8.2201120
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of CT9 from the 1Y91 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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