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Computationally docked structures of congeneric ligands similar to BDBM32522. This Compound is an exact match to PDB HET ID 311 in crystal structure 3CH6, and this crystal structure was used to guide the docking calculations.
Protein 3CH6
Reference 311, BDBM32522
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM32518 3CH6-results_32518.mol2 7.1752 17
BDBM32519 3CH6-results_32519.mol2 8.5031 3
BDBM32520 3CH6-results_32520.mol2 8.7353 1
BDBM32521 3CH6-results_32521.mol2 9.7011 1
BDBM32522 3CH6-results_32522.mol2 9.4049 0.10
BDBM32523 3CH6-results_32523.mol2 9.7401 2
BDBM32524 3CH6-results_32524.mol2 10.3648 4
BDBM32525 3CH6-results_32525.mol2 8.5204 5
BDBM32528 3CH6-results_32528.mol2 3.5673 7
BDBM32529 3CH6-results_32529.mol2 8.2118 5
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 311 from the 3CH6 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.