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Congeneric ligands similar to C70
Computationally docked structures of congeneric ligands similar to
BDBM50332171
. This Compound is an exact match to PDB HET ID
C70
in crystal structure
3PA3
, and this crystal structure was used to guide the docking calculations.
Protein
3PA3
Reference
C70
,
BDBM50332171
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM50332122
3PA3-results_50332122.mol2
6.4700
292
BDBM50332123
3PA3-results_50332123.mol2
5.9768
197
BDBM50332125
3PA3-results_50332125.mol2
6.4116
148
BDBM50332126
3PA3-results_50332126.mol2
7.1917
211
BDBM50332127
3PA3-results_50332127.mol2
6.4225
27143
BDBM50332130
3PA3-results_50332130.mol2
7.2016
4
BDBM50332132
3PA3-results_50332132.mol2
6.6497
2
BDBM50332133
3PA3-results_50332133.mol2
6.8574
3
BDBM50332137
3PA3-results_50332137.mol2
6.4650
21
BDBM50332148
3PA3-results_50332148.mol2
6.8654
9
BDBM50332171
3PA3-results_50332171.mol2
7.5238
1
BDBM50332173
3PA3-results_50332173.mol2
7.7103
3
BDBM50332174
3PA3-results_50332174.mol2
6.4969
14
BDBM50332177
3PA3-results_50332177.mol2
6.7884
3
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of C70 from the 3PA3 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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