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Congeneric ligands similar to LS4
Computationally docked structures of congeneric ligands similar to
BDBM7764
. This Compound is an exact match to PDB HET ID
LS4
in crystal structure
1KE8
, and this crystal structure was used to guide the docking calculations.
Protein
1KE8
Reference
LS4
,
BDBM7764
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM7682
1KE8-results_7682.mol2
8.2657
690
BDBM7683
1KE8-results_7683.mol2
7.3544
360
BDBM7702
1KE8-results_7702.mol2
8.5280
54
BDBM7712
1KE8-results_7712.mol2
7.8380
310
BDBM7716
1KE8-results_7716.mol2
4.9116
28
BDBM7719
1KE8-results_7719.mol2
9.0335
2
BDBM7732
1KE8-results_7732.mol2
7.6811
61
BDBM7762
1KE8-results_7762.mol2
7.7206
560
BDBM7763
1KE8-results_7763.mol2
9.2365
1000
BDBM7764
1KE8-results_7764.mol2
7.2015
1000
BDBM7765
1KE8-results_7765.mol2
7.1924
210
BDBM91781
1KE8-results_91781.mol2
8.3938
840
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of LS4 from the 1KE8 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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