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Congeneric ligands similar to BRE
Computationally docked structures of congeneric ligands similar to
BDBM50201925
. This Compound is an exact match to PDB HET ID
BRE
in crystal structure
1D3G
, and this crystal structure was used to guide the docking calculations.
Protein
1D3G
Reference
BRE
,
BDBM50201925
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM15339
1D3G-results_15339.mol2
12.6221
8
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of BRE from the 1D3G 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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