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Computationally docked structures of congeneric ligands similar to BDBM19993. This Compound is an exact match to PDB HET ID 444 in crystal structure 1UPW, and this crystal structure was used to guide the docking calculations.
Protein 1UPW
Reference 444, BDBM19993
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM19993 1UPW-results_19993.mol2 5.8304 10;9
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 444 from the 1UPW 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.