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Congeneric ligands similar to UMP
Computationally docked structures of congeneric ligands similar to
BDBM50186267
. This Compound is an exact match to PDB HET ID
UMP
in crystal structure
1HVY
, and this crystal structure was used to guide the docking calculations.
Protein
1HVY
Reference
UMP
,
BDBM50186267
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM50023637
1HVY-results_50023637.mol2
11.3279
15400
BDBM50023642
1HVY-results_50023642.mol2
7.5416
114200
BDBM50023644
1HVY-results_50023644.mol2
9.4804
134100
BDBM50023645
1HVY-results_50023645.mol2
8.3667
5600
BDBM50023647
1HVY-results_50023647.mol2
10.8989
6800
BDBM50028108
1HVY-results_50028108.mol2
10.2650
3000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of UMP from the 1HVY 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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