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Congeneric ligands similar to CC3
Computationally docked structures of congeneric ligands similar to
BDBM50200392
. This Compound is an exact match to PDB HET ID
CC3
in crystal structure
2NP8
, and this crystal structure was used to guide the docking calculations.
Protein
2NP8
Reference
CC3
,
BDBM50200392
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM31838
2NP8-results_31838.mol2
5.3980
180
BDBM31841
2NP8-results_31841.mol2
6.2367
13
BDBM31843
2NP8-results_31843.mol2
3.7825
59
BDBM31849
2NP8-results_31849.mol2
6.1010
680
BDBM31867
2NP8-results_31867.mol2
5.5438
180
BDBM31878
2NP8-results_31878.mol2
7.2924
50
BDBM92809
2NP8-results_92809.mol2
5.4632
1773
BDBM92832
2NP8-results_92832.mol2
7.3164
71
BDBM50200392
2NP8-results_50200392.mol2
7.1668
42
BDBM50200393
2NP8-results_50200393.mol2
6.1677
931
BDBM50200394
2NP8-results_50200394.mol2
7.0183
>10000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of CC3 from the 2NP8 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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