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Computationally docked structures of congeneric ligands similar to BDBM2579. This Compound is an exact match to PDB HET ID STU in crystal structure 1NVR, and this crystal structure was used to guide the docking calculations.
Protein 1NVR
Reference STU, BDBM2579
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM2579 1NVR-results_2579.mol2 9.4222 13
BDBM6763 1NVR-results_6763.mol2 7.0755 15
BDBM17054 1NVR-results_17054.mol2 9.9561 10
BDBM17140 1NVR-results_17140.mol2 7.3562 15
BDBM50245342 1NVR-results_50245342.mol2 10.2348 3
BDBM50245343 1NVR-results_50245343.mol2 9.9621 30
BDBM50280450 1NVR-results_50280450.mol2 10.3504 10;6
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of STU from the 1NVR 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.