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Congeneric ligands similar to LS3
Computationally docked structures of congeneric ligands similar to
BDBM7773
. This Compound is an exact match to PDB HET ID
LS3
in crystal structure
1KE7
, and this crystal structure was used to guide the docking calculations.
Protein
1KE7
Reference
LS3
,
BDBM7773
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM7686
1KE7-results_7686.mol2
8.3134
2
BDBM7687
1KE7-results_7687.mol2
7.9048
3
BDBM7702
1KE7-results_7702.mol2
7.0832
54
BDBM7716
1KE7-results_7716.mol2
8.8397
28
BDBM7717
1KE7-results_7717.mol2
8.7949
2
BDBM7719
1KE7-results_7719.mol2
10.1010
2
BDBM7771
1KE7-results_7771.mol2
6.7926
50
BDBM7772
1KE7-results_7772.mol2
7.0210
36
BDBM7773
1KE7-results_7773.mol2
7.7380
9
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of LS3 from the 1KE7 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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