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Congeneric ligands similar to 0LB
Computationally docked structures of congeneric ligands similar to
BDBM50390404
. This Compound is an exact match to PDB HET ID
0LB
in crystal structure
4DMX
, and this crystal structure was used to guide the docking calculations.
Protein
4DMX
Reference
0LB
,
BDBM50390404
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM19638
4DMX-results_19638.mol2
3.7997
>30000
BDBM19639
4DMX-results_19639.mol2
3.5195
>100000
BDBM19640
4DMX-results_19640.mol2
5.2056
>100000
BDBM19641
4DMX-results_19641.mol2
5.3707
>100000
BDBM19642
4DMX-results_19642.mol2
5.1000
>100000
BDBM19643
4DMX-results_19643.mol2
3.9453
24290
BDBM19644
4DMX-results_19644.mol2
5.8474
907
BDBM19646
4DMX-results_19646.mol2
4.9356
995
BDBM19651
4DMX-results_19651.mol2
4.8193
3706
BDBM19654
4DMX-results_19654.mol2
4.9810
3706
BDBM19655
4DMX-results_19655.mol2
8.3036
>26400
BDBM19658
4DMX-results_19658.mol2
3.4744
>100000
BDBM19855
4DMX-results_19855.mol2
1.6572
1;5;0.60
BDBM50390404
4DMX-results_50390404.mol2
7.2944
15;16
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 0LB from the 4DMX 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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