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Congeneric ligands similar to CT8
Computationally docked structures of congeneric ligands similar to
BDBM11457
. This Compound is an exact match to PDB HET ID
CT8
in crystal structure
2C69
, and this crystal structure was used to guide the docking calculations.
Protein
2C69
Reference
CT8
,
BDBM11457
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM11444
2C69-results_11444.mol2
9.2655
1800
BDBM11457
2C69-results_11457.mol2
8.2097
26000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of CT8 from the 2C69 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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