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Congeneric ligands similar to J90
Computationally docked structures of congeneric ligands similar to
BDBM50329772
. This Compound is an exact match to PDB HET ID
J90
in crystal structure
3MHI
, and this crystal structure was used to guide the docking calculations.
Protein
3MHI
Reference
J90
,
BDBM50329772
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM50329764
3MHI-results_50329764.mol2
4.7196
24;43
BDBM50329766
3MHI-results_50329766.mol2
5.9181
170
BDBM50329767
3MHI-results_50329767.mol2
7.7450
100
BDBM50329768
3MHI-results_50329768.mol2
3.3558
16
BDBM50329770
3MHI-results_50329770.mol2
6.1518
50;56
BDBM50329771
3MHI-results_50329771.mol2
4.0580
70;150
BDBM50329772
3MHI-results_50329772.mol2
6.6902
200
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of J90 from the 3MHI 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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