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Congeneric ligands similar to 444
Computationally docked structures of congeneric ligands similar to
BDBM19993
. This Compound is an exact match to PDB HET ID
444
in crystal structure
1UPW
, and this crystal structure was used to guide the docking calculations.
Protein
1UPW
Reference
444
,
BDBM19993
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM19993
1UPW-results_19993.mol2
5.8304
10;9
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 444 from the 1UPW 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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