Home
About
Info
Download
WebServices
Contact
Congeneric ligands similar to IH5
Computationally docked structures of congeneric ligands similar to
BDBM18869
. This Compound is an exact match to PDB HET ID
IH5
in crystal structure
1NAX
, and this crystal structure was used to guide the docking calculations.
Protein
1NAX
Reference
IH5
,
BDBM18869
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM18868
1NAX-results_18868.mol2
7.3553
21
BDBM18869
1NAX-results_18869.mol2
11.6570
1
BDBM18870
1NAX-results_18870.mol2
11.9118
0.15
BDBM18913
1NAX-results_18913.mol2
5.2192
0.20
BDBM18920
1NAX-results_18920.mol2
9.8748
3
BDBM18926
1NAX-results_18926.mol2
8.4064
11
BDBM18929
1NAX-results_18929.mol2
9.9300
50
BDBM18930
1NAX-results_18930.mol2
9.3901
75;76
BDBM18931
1NAX-results_18931.mol2
9.0683
87
BDBM18934
1NAX-results_18934.mol2
10.6090
124;123
BDBM18935
1NAX-results_18935.mol2
10.3096
67;68
BDBM18937
1NAX-results_18937.mol2
9.8177
8
BDBM50171807
1NAX-results_50171807.mol2
8.5663
2140
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of IH5 from the 1NAX 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
.
Zoom = SHIFT + LEFT MOUSE BUTTON