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Congeneric ligands similar to C2U
Computationally docked structures of congeneric ligands similar to
BDBM26269
. This Compound is an exact match to PDB HET ID
C2U
in crystal structure
3C3U
, and this crystal structure was used to guide the docking calculations.
Protein
3C3U
Reference
C2U
,
BDBM26269
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM26269
3C3U-results_26269.mol2
5.5779
6;7
6
BDBM50249792
3C3U-results_50249792.mol2
5.5530
2300
BDBM50330427
3C3U-results_50330427.mol2
1.5670
0.86;2;1;70;0.85;5
100
BDBM50330428
3C3U-results_50330428.mol2
1.4540
1
BDBM50330429
3C3U-results_50330429.mol2
0.0520
3
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of C2U from the 3C3U 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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