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Congeneric ligands similar to GZZ
Computationally docked structures of congeneric ligands similar to
BDBM50032500
. This Compound is an exact match to PDB HET ID
GZZ
in crystal structure
1H82
, and this crystal structure was used to guide the docking calculations.
Protein
1H82
Reference
GZZ
,
BDBM50032500
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM50032500
1H82-results_50032500.mol2
13.4998
8
BDBM50294095
1H82-results_50294095.mol2
5.0019
250
BDBM50294097
1H82-results_50294097.mol2
9.7415
1720
BDBM50294098
1H82-results_50294098.mol2
6.8040
2580
BDBM50294104
1H82-results_50294104.mol2
13.5922
3
BDBM50294105
1H82-results_50294105.mol2
15.2367
0.08
BDBM50294106
1H82-results_50294106.mol2
13.8917
1
BDBM50294107
1H82-results_50294107.mol2
15.1359
0.50
BDBM50294109
1H82-results_50294109.mol2
13.5867
0.70
BDBM50294110
1H82-results_50294110.mol2
15.0023
2
BDBM50294112
1H82-results_50294112.mol2
7.5726
10
BDBM50294113
1H82-results_50294113.mol2
6.7303
22
BDBM50294114
1H82-results_50294114.mol2
5.3825
130
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of GZZ from the 1H82 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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