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Computationally docked structures of congeneric ligands similar to BDBM36453. This Compound is an exact match to PDB HET ID 3FI in crystal structure 3FCI, and this crystal structure was used to guide the docking calculations.
Protein 3FCI
Reference 3FI, BDBM36453
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM36452 3FCI-results_36452.mol2 11.9640 40000
BDBM36453 3FCI-results_36453.mol2 12.3594 1300
BDBM36454 3FCI-results_36454.mol2 11.3375 100000
BDBM36455 3FCI-results_36455.mol2 11.4646 315000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 3FI from the 3FCI 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.