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Congeneric ligands similar to SHH
Computationally docked structures of congeneric ligands similar to
BDBM19149
. This Compound is an exact match to PDB HET ID
SHH
in crystal structure
3C0Z
, and this crystal structure was used to guide the docking calculations.
Protein
3C0Z
Reference
SHH
,
BDBM19149
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM19149
3C0Z-results_19149.mol2
5.1291
>33330;>1;21000;>30000;>10000;41800;38900;22;29290;8200;9600;>40000;35160;>5000;75;>200;54910;61020
36000
BDBM50341844
3C0Z-results_50341844.mol2
4.8543
36200
BDBM50341845
3C0Z-results_50341845.mol2
3.8001
>100000
BDBM50341848
3C0Z-results_50341848.mol2
6.9970
>100000
BDBM50341849
3C0Z-results_50341849.mol2
0.7468
>100000
BDBM50341850
3C0Z-results_50341850.mol2
2.9903
>100000
BDBM50341851
3C0Z-results_50341851.mol2
3.9041
23100
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of SHH from the 3C0Z 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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