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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 11.2927 8040
BDBM13595 2FJN-results_13595.mol2 15.1423 16;120
BDBM13596 2FJN-results_13596.mol2 15.2266 13;120
BDBM13598 2FJN-results_13598.mol2 15.0733 38;1600
BDBM13599 2FJN-results_13599.mol2 15.5453 3;240
BDBM50142323 2FJN-results_50142323.mol2 10.4062 160;5
BDBM50142328 2FJN-results_50142328.mol2 15.4806 11;84
BDBM50142334 2FJN-results_50142334.mol2 14.0159 4070;98
BDBM50142335 2FJN-results_50142335.mol2 12.8120 16;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.