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Computationally docked structures of congeneric ligands similar to BDBM11625. This Compound is an exact match to PDB HET ID 1CN in crystal structure 2HOC, and this crystal structure was used to guide the docking calculations.
Protein 2HOC
Reference 1CN, BDBM11625
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM10870 2HOC-results_10870.mol2 4.8620 2;46;12;2000
BDBM11616 2HOC-results_11616.mol2 4.6737 1
BDBM11621 2HOC-results_11621.mol2 4.8659 0.80
BDBM11622 2HOC-results_11622.mol2 4.8340 0.60
BDBM11625 2HOC-results_11625.mol2 4.8336 0.30;300
BDBM11626 2HOC-results_11626.mol2 4.7834 0.20
BDBM11627 2HOC-results_11627.mol2 4.5994 0.30
BDBM11628 2HOC-results_11628.mol2 3.9648 0.50
BDBM11631 2HOC-results_11631.mol2 3.8438 0.50
BDBM50144828 2HOC-results_50144828.mol2 4.4735 0.70
BDBM50155539 2HOC-results_50155539.mol2 4.3938 2
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 1CN from the 2HOC 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.