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Congeneric ligands similar to L22
Computationally docked structures of congeneric ligands similar to
BDBM32646
. This Compound is an exact match to PDB HET ID
L22
in crystal structure
2W70
, and this crystal structure was used to guide the docking calculations.
Protein
2W70
Reference
L22
,
BDBM32646
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM32645
2W70-results_32645.mol2
9.2600
59300
BDBM32646
2W70-results_32646.mol2
8.4100
12000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of L22 from the 2W70 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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