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Congeneric ligands similar to AX8
Computationally docked structures of congeneric ligands similar to
BDBM31798
. This Compound is an exact match to PDB HET ID
AX8
in crystal structure
3GN2
, and this crystal structure was used to guide the docking calculations.
Protein
3GN2
Reference
AX8
,
BDBM31798
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM31796
3GN2-results_31796.mol2
2.6557
>200000
BDBM31797
3GN2-results_31797.mol2
3.8820
23900
BDBM31798
3GN2-results_31798.mol2
3.6707
400
BDBM31799
3GN2-results_31799.mol2
3.5795
510
BDBM31800
3GN2-results_31800.mol2
5.2658
47
BDBM31801
3GN2-results_31801.mol2
4.4586
7
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of AX8 from the 3GN2 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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