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Congeneric ligands similar to CP6
Computationally docked structures of congeneric ligands similar to
BDBM18512
. This Compound is an exact match to PDB HET ID
CP6
in crystal structure
2BL9
, and this crystal structure was used to guide the docking calculations.
Protein
2BL9
Reference
CP6
,
BDBM18512
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM18512
2BL9-results_18512.mol2
5.5949
0.21
BDBM18775
2BL9-results_18775.mol2
4.9647
0.78
BDBM18776
2BL9-results_18776.mol2
5.4612
1
BDBM18777
2BL9-results_18777.mol2
7.2584
4
BDBM18779
2BL9-results_18779.mol2
6.7841
0.39
BDBM18780
2BL9-results_18780.mol2
6.1268
1
BDBM18781
2BL9-results_18781.mol2
5.7466
0.78
BDBM18782
2BL9-results_18782.mol2
4.3194
1
BDBM18783
2BL9-results_18783.mol2
5.1622
0.52
BDBM18784
2BL9-results_18784.mol2
5.3373
0.31
BDBM18785
2BL9-results_18785.mol2
4.4073
0.69
BDBM18788
2BL9-results_18788.mol2
5.3707
0.03
BDBM18789
2BL9-results_18789.mol2
4.5631
4
BDBM18790
2BL9-results_18790.mol2
6.2859
230
BDBM18791
2BL9-results_18791.mol2
7.0534
0.53
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of CP6 from the 2BL9 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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