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Congeneric ligands similar to SB4
Computationally docked structures of congeneric ligands similar to
BDBM15239
. This Compound is an exact match to PDB HET ID
SB4
in crystal structure
3ERK
, and this crystal structure was used to guide the docking calculations.
Protein
3ERK
Reference
SB4
,
BDBM15239
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM15237
3ERK-results_15237.mol2
6.1376
>100000
BDBM15238
3ERK-results_15238.mol2
7.9878
>100000
BDBM15239
3ERK-results_15239.mol2
10.0412
18000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of SB4 from the 3ERK 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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