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Congeneric ligands similar to 0DI
Computationally docked structures of congeneric ligands similar to
BDBM50350235
. This Compound is an exact match to PDB HET ID
0DI
in crystal structure
3SFF
, and this crystal structure was used to guide the docking calculations.
Protein
3SFF
Reference
0DI
,
BDBM50350235
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM50255911
3SFF-results_50255911.mol2
1.4340
2340
BDBM50350236
3SFF-results_50350236.mol2
6.0586
90;1090;210
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 0DI from the 3SFF 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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