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Computationally docked structures of congeneric ligands similar to BDBM13954. This Compound is an exact match to PDB HET ID 515 in crystal structure 1NNY, and this crystal structure was used to guide the docking calculations.
Protein 1NNY
Reference 515, BDBM13954
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM13953 1NNY-results_13953.mol2 13.3965 1100;631
BDBM13954 1NNY-results_13954.mol2 18.6673 22;20
BDBM50131545 1NNY-results_50131545.mol2 16.8089 120;126
BDBM50131546 1NNY-results_50131546.mol2 17.8284 370
BDBM50131548 1NNY-results_50131548.mol2 17.4468 560
BDBM50131555 1NNY-results_50131555.mol2 19.0334 42;32
BDBM50149232 1NNY-results_50149232.mol2 12.1191 22
BDBM50308852 1NNY-results_50308852.mol2 19.2243 18
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 515 from the 1NNY 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.