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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
2BLA
, and this crystal structure was used to guide the docking calculations.
Protein
2BLA
Reference
CP6
,
BDBM18512
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM18512
2BLA-results_18512.mol2
4.5747
3
BDBM18775
2BLA-results_18775.mol2
3.2799
63
BDBM18776
2BLA-results_18776.mol2
4.8506
28
BDBM18777
2BLA-results_18777.mol2
6.2490
24
BDBM18779
2BLA-results_18779.mol2
5.2471
2
BDBM18780
2BLA-results_18780.mol2
5.7448
38
BDBM18781
2BLA-results_18781.mol2
4.8657
7
BDBM18782
2BLA-results_18782.mol2
4.5173
47
BDBM18783
2BLA-results_18783.mol2
4.9692
1
BDBM18784
2BLA-results_18784.mol2
4.9274
0.54
BDBM18785
2BLA-results_18785.mol2
3.8652
1
BDBM18788
2BLA-results_18788.mol2
4.6844
0.08
BDBM18789
2BLA-results_18789.mol2
3.7635
22
BDBM18790
2BLA-results_18790.mol2
6.5258
0.90
BDBM18791
2BLA-results_18791.mol2
6.0880
0.81
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of CP6 from the 2BLA 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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