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Congeneric ligands similar to ZZD
Computationally docked structures of congeneric ligands similar to
BDBM23772
. This Compound is an exact match to PDB HET ID
ZZD
in crystal structure
3KEN
, and this crystal structure was used to guide the docking calculations.
Protein
3KEN
Reference
ZZD
,
BDBM23772
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM23772
3KEN-results_23772.mol2
9.4632
140;1000;186
BDBM23773
3KEN-results_23773.mol2
7.1019
>63000
BDBM23774
3KEN-results_23774.mol2
7.9829
2500
BDBM23775
3KEN-results_23775.mol2
8.1775
450
BDBM23799
3KEN-results_23799.mol2
10.0624
5230
BDBM23812
3KEN-results_23812.mol2
9.9697
5800
BDBM23822
3KEN-results_23822.mol2
10.5072
14
62
BDBM23824
3KEN-results_23824.mol2
10.4964
14000
BDBM23828
3KEN-results_23828.mol2
10.6059
2000
BDBM23829
3KEN-results_23829.mol2
10.3221
23000
BDBM23830
3KEN-results_23830.mol2
10.5797
1000
BDBM50198302
3KEN-results_50198302.mol2
8.5644
306;1000
BDBM50339672
3KEN-results_50339672.mol2
8.9380
1244
BDBM50339674
3KEN-results_50339674.mol2
9.6987
144
BDBM50339675
3KEN-results_50339675.mol2
9.3987
86
BDBM50339676
3KEN-results_50339676.mol2
11.1867
55
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of ZZD from the 3KEN 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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