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Congeneric ligands similar to 09H
Computationally docked structures of congeneric ligands similar to
BDBM50384649
. This Compound is an exact match to PDB HET ID
09H
in crystal structure
3U9N
, and this crystal structure was used to guide the docking calculations.
Protein
3U9N
Reference
09H
,
BDBM50384649
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM50384649
3U9N-results_50384649.mol2
9.1732
75
BDBM50384650
3U9N-results_50384650.mol2
9.4392
5
BDBM50384660
3U9N-results_50384660.mol2
9.2583
190
BDBM50384661
3U9N-results_50384661.mol2
8.9334
4500
BDBM50384663
3U9N-results_50384663.mol2
8.9341
280
BDBM50384664
3U9N-results_50384664.mol2
8.7935
>50000
BDBM50384665
3U9N-results_50384665.mol2
7.7492
>50000
BDBM50384666
3U9N-results_50384666.mol2
9.0312
120
BDBM50384667
3U9N-results_50384667.mol2
9.7488
86
BDBM50384668
3U9N-results_50384668.mol2
8.9356
2000
BDBM50384669
3U9N-results_50384669.mol2
7.0362
4100
BDBM50384670
3U9N-results_50384670.mol2
7.0272
>50000
BDBM50384675
3U9N-results_50384675.mol2
9.0965
72
BDBM50384676
3U9N-results_50384676.mol2
9.4903
580
BDBM50384677
3U9N-results_50384677.mol2
9.1927
520
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 09H from the 3U9N 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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