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Congeneric ligands similar to C72
Computationally docked structures of congeneric ligands similar to
BDBM50332173
. This Compound is an exact match to PDB HET ID
C72
in crystal structure
3PA4
, and this crystal structure was used to guide the docking calculations.
Protein
3PA4
Reference
C72
,
BDBM50332173
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM50332122
3PA4-results_50332122.mol2
7.1868
292
BDBM50332123
3PA4-results_50332123.mol2
6.1824
197
BDBM50332125
3PA4-results_50332125.mol2
6.9867
148
BDBM50332126
3PA4-results_50332126.mol2
7.3156
211
BDBM50332127
3PA4-results_50332127.mol2
7.3984
27143
BDBM50332130
3PA4-results_50332130.mol2
7.0392
4
BDBM50332137
3PA4-results_50332137.mol2
6.2715
21
BDBM50332148
3PA4-results_50332148.mol2
7.3137
9
BDBM50332151
3PA4-results_50332151.mol2
7.6917
7
BDBM50332152
3PA4-results_50332152.mol2
6.8796
5
BDBM50332159
3PA4-results_50332159.mol2
7.5009
1
BDBM50332173
3PA4-results_50332173.mol2
7.7963
3
BDBM50332174
3PA4-results_50332174.mol2
7.0417
14
BDBM50332175
3PA4-results_50332175.mol2
5.7621
707
BDBM50332177
3PA4-results_50332177.mol2
7.1523
3
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of C72 from the 3PA4 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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