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Congeneric ligands similar to BEN
Computationally docked structures of congeneric ligands similar to
BDBM772
. This Compound is an exact match to PDB HET ID
BEN
in crystal structure
1RTF
, and this crystal structure was used to guide the docking calculations.
Protein
1RTF
Reference
BEN
,
BDBM772
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM50138663
1RTF-results_50138663.mol2
4.7666
>100000
BDBM50157082
1RTF-results_50157082.mol2
6.1170
34564
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of BEN from the 1RTF 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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