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Congeneric ligands similar to U2P
Computationally docked structures of congeneric ligands similar to
BDBM50292723
. This Compound is an exact match to PDB HET ID
U2P
in crystal structure
3DJO
, and this crystal structure was used to guide the docking calculations.
Protein
3DJO
Reference
U2P
,
BDBM50292723
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM50118239
3DJO-results_50118239.mol2
4.5010
1046400
BDBM50292722
3DJO-results_50292722.mol2
4.4688
63200
BDBM50292723
3DJO-results_50292723.mol2
4.4453
40800
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of U2P from the 3DJO 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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