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Congeneric ligands similar to VX6
Computationally docked structures of congeneric ligands similar to
BDBM13534
. This Compound is an exact match to PDB HET ID
VX6
in crystal structure
3E5A
, and this crystal structure was used to guide the docking calculations.
Protein
3E5A
Reference
VX6
,
BDBM13534
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM13534
3E5A-results_13534.mol2
6.2340
130
4
BDBM50277637
3E5A-results_50277637.mol2
9.3084
2
BDBM50277639
3E5A-results_50277639.mol2
9.9785
2
BDBM50293690
3E5A-results_50293690.mol2
8.0169
1
BDBM50293694
3E5A-results_50293694.mol2
8.4127
5
BDBM50293695
3E5A-results_50293695.mol2
8.9156
4
BDBM50293696
3E5A-results_50293696.mol2
8.3097
10
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of VX6 from the 3E5A 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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