Computationally docked structures of congeneric ligands similar to BDBM7977. This Compound is an exact match to PDB HET ID TIT in crystal structure 1W6H, and this crystal structure was used to guide the docking calculations.
Protein 1W6H
Reference TIT, BDBM7977
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM7976 1W6H-results_7976.mol2 14.514911
BDBM7977 1W6H-results_7977.mol2 14.90032;0.50
BDBM7978 1W6H-results_7978.mol2 11.054130
BDBM7979 1W6H-results_7979.mol2 11.965241
BDBM7982 1W6H-results_7982.mol2 13.607374
BDBM7983 1W6H-results_7983.mol2 10.945525
BDBM7984 1W6H-results_7984.mol2 10.5402256
BDBM7985 1W6H-results_7985.mol2 4.086168
BDBM7986 1W6H-results_7986.mol2 12.820115
BDBM50169098 1W6H-results_50169098.mol2 13.24160.90
BDBM50169109 1W6H-results_50169109.mol2 14.55606
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of TIT from the 1W6H 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.
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