Computationally docked structures of congeneric ligands similar to BDBM13814. This Compound is an exact match to PDB HET ID 073 in crystal structure 2FJN, and this crystal structure was used to guide the docking calculations.
Protein 2FJN
Reference 073, BDBM13814
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM13593 2FJN-results_13593.mol2 11.29278040
BDBM13595 2FJN-results_13595.mol2 15.142316;120
BDBM13596 2FJN-results_13596.mol2 15.226613;120
BDBM13598 2FJN-results_13598.mol2 15.073338;1600
BDBM13599 2FJN-results_13599.mol2 15.54533;240
BDBM50142323 2FJN-results_50142323.mol2 10.4062160;5
BDBM50142328 2FJN-results_50142328.mol2 15.480611;84
BDBM50142334 2FJN-results_50142334.mol2 14.01594070;98
BDBM50142335 2FJN-results_50142335.mol2 12.812016;120
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 073 from the 2FJN 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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