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Computationally docked structures of congeneric ligands similar to BDBM13472. This Compound is an exact match to PDB HET ID DFM in crystal structure 2CMC, and this crystal structure was used to guide the docking calculations.
Protein 2CMC
Reference DFM, BDBM13472
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM13468 2CMC-results_13468.mol2 12.2168 33000
BDBM13469 2CMC-results_13469.mol2 14.5773 22
BDBM13470 2CMC-results_13470.mol2 14.9412 46
BDBM13471 2CMC-results_13471.mol2 14.6508 42
BDBM13472 2CMC-results_13472.mol2 13.7540 1700;1750
BDBM50107743 2CMC-results_50107743.mol2 11.9715 4400
BDBM50131104 2CMC-results_50131104.mol2 16.1406 1410
BDBM50131550 2CMC-results_50131550.mol2 14.5390 2
BDBM50142314 2CMC-results_50142314.mol2 10.5548 16000;2000
BDBM50243240 2CMC-results_50243240.mol2 14.4515 24
BDBM50341987 2CMC-results_50341987.mol2 16.2671 26
BDBM50379185 2CMC-results_50379185.mol2 11.0006 2
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of DFM from the 2CMC 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.