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Congeneric ligands similar to 197
Computationally docked structures of congeneric ligands similar to
BDBM14696
. This Compound is an exact match to PDB HET ID
197
in crystal structure
1O4A
, and this crystal structure was used to guide the docking calculations.
Protein
1O4A
Reference
197
,
BDBM14696
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM14690
1O4A-results_14690.mol2
11.4993
3
BDBM14694
1O4A-results_14694.mol2
10.7773
450
BDBM14696
1O4A-results_14696.mol2
11.1080
120
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 197 from the 1O4A 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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