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Congeneric ligands similar to VBZ
Computationally docked structures of congeneric ligands similar to
BDBM36392
. This Compound is an exact match to PDB HET ID
VBZ
in crystal structure
2VO5
, and this crystal structure was used to guide the docking calculations.
Protein
2VO5
Reference
VBZ
,
BDBM36392
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM36383
2VO5-results_36383.mol2
10.7502
500000
BDBM36388
2VO5-results_36388.mol2
5.2163
23000000
BDBM36392
2VO5-results_36392.mol2
11.9098
13000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of VBZ from the 2VO5 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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