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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
3DJQ
, and this crystal structure was used to guide the docking calculations.
Protein
3DJQ
Reference
UDP
,
BDBM50118239
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM50118239
3DJQ-results_50118239.mol2
3.7456
1046400
BDBM50292723
3DJQ-results_50292723.mol2
5.6399
40800
BDBM50310540
3DJQ-results_50310540.mol2
1.5529
1557900
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of UDP from the 3DJQ 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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