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Congeneric ligands similar to C73
Computationally docked structures of congeneric ligands similar to
BDBM50243046
. This Compound is an exact match to PDB HET ID
C73
in crystal structure
3PA5
, and this crystal structure was used to guide the docking calculations.
Protein
3PA5
Reference
C73
,
BDBM50243046
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM50242824
3PA5-results_50242824.mol2
6.5271
9
BDBM50242893
3PA5-results_50242893.mol2
6.0554
14
BDBM50243046
3PA5-results_50243046.mol2
6.3495
10
BDBM50243048
3PA5-results_50243048.mol2
6.5407
10
BDBM50243098
3PA5-results_50243098.mol2
6.4343
13
BDBM50243259
3PA5-results_50243259.mol2
6.2336
170
BDBM50243260
3PA5-results_50243260.mol2
5.9470
160
BDBM50332172
3PA5-results_50332172.mol2
5.0521
2
BDBM50332176
3PA5-results_50332176.mol2
6.7656
746
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of C73 from the 3PA5 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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