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Congeneric ligands similar to R64
Computationally docked structures of congeneric ligands similar to
BDBM50121720
. This Compound is an exact match to PDB HET ID
R64
in crystal structure
1IYL
, and this crystal structure was used to guide the docking calculations.
Protein
1IYL
Reference
R64
,
BDBM50121720
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM50101968
1IYL-results_50101968.mol2
9.0090
1700;588000000;588301560
BDBM50109879
1IYL-results_50109879.mol2
12.0422
4
BDBM50109882
1IYL-results_50109882.mol2
12.3675
6
BDBM50121720
1IYL-results_50121720.mol2
11.1621
1
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of R64 from the 1IYL 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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