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Congeneric ligands similar to MK2
Computationally docked structures of congeneric ligands similar to
BDBM50304996
. This Compound is an exact match to PDB HET ID
MK2
in crystal structure
3KC3
, and this crystal structure was used to guide the docking calculations.
Protein
3KC3
Reference
MK2
,
BDBM50304996
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM50304993
3KC3-results_50304993.mol2
8.3023
5400
BDBM50304994
3KC3-results_50304994.mol2
8.6299
720
BDBM50304995
3KC3-results_50304995.mol2
8.0617
1600
BDBM50304996
3KC3-results_50304996.mol2
8.1308
1300
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of MK2 from the 3KC3 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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