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Computationally docked structures of congeneric ligands similar to BDBM17054. This Compound is an exact match to PDB HET ID UCN in crystal structure 1NVQ, and this crystal structure was used to guide the docking calculations.
Protein 1NVQ
Reference UCN, BDBM17054
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM6763 1NVQ-results_6763.mol2 7.7683 15
BDBM17054 1NVQ-results_17054.mol2 12.3540 10
BDBM17140 1NVQ-results_17140.mol2 7.5821 15
BDBM50245342 1NVQ-results_50245342.mol2 8.3402 3
BDBM50245343 1NVQ-results_50245343.mol2 8.5850 30
BDBM50268249 1NVQ-results_50268249.mol2 9.9705 3
BDBM50280450 1NVQ-results_50280450.mol2 11.4066 10;6
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of UCN from the 1NVQ 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.