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Congeneric ligands similar to UA3
Computationally docked structures of congeneric ligands similar to
BDBM50292724
. This Compound is an exact match to PDB HET ID
UA3
in crystal structure
1W4O
, and this crystal structure was used to guide the docking calculations.
Protein
1W4O
Reference
UA3
,
BDBM50292724
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM50118239
1W4O-results_50118239.mol2
5.7652
647000
BDBM50292715
1W4O-results_50292715.mol2
6.7992
77000
BDBM50292718
1W4O-results_50292718.mol2
5.9982
203000
BDBM50292719
1W4O-results_50292719.mol2
6.2006
172000
BDBM50292720
1W4O-results_50292720.mol2
5.7616
179000
BDBM50292721
1W4O-results_50292721.mol2
8.6725
41
BDBM50292722
1W4O-results_50292722.mol2
5.8109
82000;78500
BDBM50292723
1W4O-results_50292723.mol2
4.6034
7100;11600
BDBM50292724
1W4O-results_50292724.mol2
6.7563
6000
BDBM50298711
1W4O-results_50298711.mol2
2.3269
7000
BDBM50331792
1W4O-results_50331792.mol2
4.2707
193000
BDBM50342006
1W4O-results_50342006.mol2
7.4112
61000;75000
BDBM50342010
1W4O-results_50342010.mol2
12.2244
27
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of UA3 from the 1W4O 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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