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Congeneric ligands similar to LS5
Computationally docked structures of congeneric ligands similar to
BDBM7765
. This Compound is an exact match to PDB HET ID
LS5
in crystal structure
1KE9
, and this crystal structure was used to guide the docking calculations.
Protein
1KE9
Reference
LS5
,
BDBM7765
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM7682
1KE9-results_7682.mol2
8.0854
690
BDBM7683
1KE9-results_7683.mol2
5.9190
360
BDBM7685
1KE9-results_7685.mol2
6.3766
22
BDBM7702
1KE9-results_7702.mol2
7.0541
54
BDBM7712
1KE9-results_7712.mol2
7.5396
310
BDBM7716
1KE9-results_7716.mol2
7.8398
28
BDBM7732
1KE9-results_7732.mol2
7.3469
61
BDBM7762
1KE9-results_7762.mol2
8.0056
560
BDBM7763
1KE9-results_7763.mol2
9.3930
1000
BDBM7764
1KE9-results_7764.mol2
7.4407
1000
BDBM7765
1KE9-results_7765.mol2
7.7298
210
BDBM91781
1KE9-results_91781.mol2
8.6258
840
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of LS5 from the 1KE9 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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