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Congeneric ligands similar to OLO
Computationally docked structures of congeneric ligands similar to
BDBM5718
. This Compound is an exact match to PDB HET ID
OLO
in crystal structure
1W0X
, and this crystal structure was used to guide the docking calculations.
Protein
1W0X
Reference
OLO
,
BDBM5718
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM5718
1W0X-results_5718.mol2
8.6245
7000
BDBM7533
1W0X-results_7533.mol2
8.4395
370;220;140;3490;72;193;110;43;0.70
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of OLO from the 1W0X 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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