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Congeneric ligands similar to SDK
Computationally docked structures of congeneric ligands similar to
BDBM50066650
. This Compound is an exact match to PDB HET ID
SDK
in crystal structure
1AU0
, and this crystal structure was used to guide the docking calculations.
Protein
1AU0
Reference
SDK
,
BDBM50066650
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM19800
1AU0-results_19800.mol2
3.9606
>10000
BDBM19801
1AU0-results_19801.mol2
3.9521
>10000
BDBM19811
1AU0-results_19811.mol2
9.3097
2
BDBM50066650
1AU0-results_50066650.mol2
8.2784
22
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of SDK from the 1AU0 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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