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 9.42221;0.16;0.19;0.143
BDBM6763 1NVR-results_6763.mol2 7.075515
BDBM17054 1NVR-results_17054.mol2 9.956110
BDBM17140 1NVR-results_17140.mol2 7.356215
BDBM50245342 1NVR-results_50245342.mol2 10.23483
BDBM50245343 1NVR-results_50245343.mol2 9.962130
BDBM50280450 1NVR-results_50280450.mol2 10.350410;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.
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