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Congeneric ligands similar to UDP
Computationally docked structures of congeneric ligands similar to
BDBM50118239
. This Compound is an exact match to PDB HET ID
UDP
in crystal structure
3DXH
, and this crystal structure was used to guide the docking calculations.
Protein
3DXH
Reference
UDP
,
BDBM50118239
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM50118239
3DXH-results_50118239.mol2
5.7571
647000
BDBM50292715
3DXH-results_50292715.mol2
6.8183
77000
BDBM50292718
3DXH-results_50292718.mol2
5.4735
203000
BDBM50292719
3DXH-results_50292719.mol2
5.7972
172000
BDBM50292720
3DXH-results_50292720.mol2
6.0864
179000
BDBM50292721
3DXH-results_50292721.mol2
5.7667
41
BDBM50292723
3DXH-results_50292723.mol2
4.2682
7100;11600
BDBM50292724
3DXH-results_50292724.mol2
0.9412
6000
BDBM50298711
3DXH-results_50298711.mol2
2.1086
7000
BDBM50310540
3DXH-results_50310540.mol2
2.6174
844200
BDBM50331792
3DXH-results_50331792.mol2
3.0657
193000
BDBM50342006
3DXH-results_50342006.mol2
7.9001
61000;75000
BDBM50342010
3DXH-results_50342010.mol2
6.2817
27
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of UDP from the 3DXH 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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