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Congeneric ligands similar to VGF
Computationally docked structures of congeneric ligands similar to
BDBM31801
. This Compound is an exact match to PDB HET ID
VGF
in crystal structure
2WD8
, and this crystal structure was used to guide the docking calculations.
Protein
2WD8
Reference
VGF
,
BDBM31801
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM31798
2WD8-results_31798.mol2
4.1352
400
BDBM31799
2WD8-results_31799.mol2
4.0468
510
BDBM31800
2WD8-results_31800.mol2
6.0540
47
BDBM31801
2WD8-results_31801.mol2
5.1796
7
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of VGF from the 2WD8 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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