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Congeneric ligands similar to VDN
Computationally docked structures of congeneric ligands similar to
BDBM14776
. This Compound is an exact match to PDB HET ID
VDN
in crystal structure
1XOT
, and this crystal structure was used to guide the docking calculations.
Protein
1XOT
Reference
VDN
,
BDBM14776
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM14390
1XOT-results_14390.mol2
9.3864
20000
BDBM14776
1XOT-results_14776.mol2
10.3568
3800
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of VDN from the 1XOT 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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