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Congeneric ligands similar to DP9
Computationally docked structures of congeneric ligands similar to
BDBM21961
. This Compound is an exact match to PDB HET ID
DP9
in crystal structure
1ZZQ
, and this crystal structure was used to guide the docking calculations.
Protein
1ZZQ
Reference
DP9
,
BDBM21961
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM21960
1ZZQ-results_21960.mol2
6.4737
34000
BDBM21961
1ZZQ-results_21961.mol2
7.1874
21000
BDBM22030
1ZZQ-results_22030.mol2
5.6112
67000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of DP9 from the 1ZZQ 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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