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Congeneric ligands similar to J71
Computationally docked structures of congeneric ligands similar to
BDBM50329770
. This Compound is an exact match to PDB HET ID
J71
in crystal structure
3MHL
, and this crystal structure was used to guide the docking calculations.
Protein
3MHL
Reference
J71
,
BDBM50329770
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM50329761
3MHL-results_50329761.mol2
5.9264
170
BDBM50329764
3MHL-results_50329764.mol2
5.6475
24;43
BDBM50329766
3MHL-results_50329766.mol2
5.7420
170
BDBM50329767
3MHL-results_50329767.mol2
7.1974
100
BDBM50329768
3MHL-results_50329768.mol2
4.8707
16
BDBM50329770
3MHL-results_50329770.mol2
6.6708
50;56
BDBM50329771
3MHL-results_50329771.mol2
5.1871
70;150
BDBM50329772
3MHL-results_50329772.mol2
6.3669
200
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of J71 from the 3MHL 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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