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Congeneric ligands similar to 4HY
Computationally docked structures of congeneric ligands similar to
BDBM18862
. This Compound is an exact match to PDB HET ID
4HY
in crystal structure
3JZC
, and this crystal structure was used to guide the docking calculations.
Protein
3JZC
Reference
4HY
,
BDBM18862
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM18862
3JZC-results_18862.mol2
9.6385
0.05;0.04
BDBM18864
3JZC-results_18864.mol2
9.3022
0.02
BDBM50171807
3JZC-results_50171807.mol2
8.7971
2140
BDBM50178971
3JZC-results_50178971.mol2
7.9622
0.26
BDBM50274809
3JZC-results_50274809.mol2
10.3944
0.84
BDBM50275225
3JZC-results_50275225.mol2
7.6212
271
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 4HY from the 3JZC 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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