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Congeneric ligands similar to BCT
Computationally docked structures of congeneric ligands similar to
BDBM26986
. This Compound is an exact match to PDB HET ID
BCT
in crystal structure
1CAH
, and this crystal structure was used to guide the docking calculations.
Protein
1CAH
Reference
BCT
,
BDBM26986
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM26987
1CAH-results_26987.mol2
4.8155
73000000;85000000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of BCT from the 1CAH 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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