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Congeneric ligands similar to SDA
Computationally docked structures of congeneric ligands similar to
BDBM11608
. This Compound is an exact match to PDB HET ID
SDA
in crystal structure
1ZGE
, and this crystal structure was used to guide the docking calculations.
Protein
1ZGE
Reference
SDA
,
BDBM11608
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM10857
1ZGE-results_10857.mol2
3.7245
7500;260;256
5550
BDBM10863
1ZGE-results_10863.mol2
3.9364
110;110000;9090000;0.01
560
BDBM11381
1ZGE-results_11381.mol2
3.2276
4
BDBM11383
1ZGE-results_11383.mol2
3.5537
37
BDBM11597
1ZGE-results_11597.mol2
4.2149
74
BDBM11605
1ZGE-results_11605.mol2
4.0595
32
BDBM11608
1ZGE-results_11608.mol2
3.7697
50
BDBM11609
1ZGE-results_11609.mol2
3.7439
54
BDBM11610
1ZGE-results_11610.mol2
3.3406
61
BDBM12161
1ZGE-results_12161.mol2
4.0541
76
BDBM50160668
1ZGE-results_50160668.mol2
4.2647
240;0.22
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of SDA from the 1ZGE 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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