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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
1I00
, and this crystal structure was used to guide the docking calculations.
Protein
1I00
Reference
UMP
,
BDBM50186267
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM50022238
1I00-results_50022238.mol2
11.8713
14
BDBM50023647
1I00-results_50023647.mol2
10.9621
6800
BDBM50028108
1I00-results_50028108.mol2
9.9063
3000
BDBM50411966
1I00-results_50411966.mol2
11.6276
432800
BDBM50411967
1I00-results_50411967.mol2
11.6397
10300
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of UMP from the 1I00 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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