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Congeneric ligands similar to OA2
Computationally docked structures of congeneric ligands similar to
BDBM32641
. This Compound is an exact match to PDB HET ID
OA2
in crystal structure
2W6N
, and this crystal structure was used to guide the docking calculations.
Protein
2W6N
Reference
OA2
,
BDBM32641
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM32640
2W6N-results_32640.mol2
9.8205
1290
BDBM32641
2W6N-results_32641.mol2
11.6158
125
BDBM32642
2W6N-results_32642.mol2
11.3659
7
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of OA2 from the 2W6N 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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