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Congeneric ligands similar to CP7
Computationally docked structures of congeneric ligands similar to
BDBM18788
. This Compound is an exact match to PDB HET ID
CP7
in crystal structure
2BLC
, and this crystal structure was used to guide the docking calculations.
Protein
2BLC
Reference
CP7
,
BDBM18788
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM18512
2BLC-results_18512.mol2
3.5032
3
BDBM18775
2BLC-results_18775.mol2
2.8325
63
BDBM18776
2BLC-results_18776.mol2
4.1630
28
BDBM18777
2BLC-results_18777.mol2
5.0329
24
BDBM18779
2BLC-results_18779.mol2
4.5727
2
BDBM18780
2BLC-results_18780.mol2
5.1608
38
BDBM18781
2BLC-results_18781.mol2
3.1834
7
BDBM18782
2BLC-results_18782.mol2
4.1787
47
BDBM18783
2BLC-results_18783.mol2
3.5581
1
BDBM18784
2BLC-results_18784.mol2
5.5753
0.54
BDBM18785
2BLC-results_18785.mol2
4.9562
1
BDBM18788
2BLC-results_18788.mol2
5.1187
0.08
BDBM18789
2BLC-results_18789.mol2
4.3085
22
BDBM18790
2BLC-results_18790.mol2
7.4975
0.90
BDBM18791
2BLC-results_18791.mol2
6.4235
0.81
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of CP7 from the 2BLC 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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