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Congeneric ligands similar to 778
Computationally docked structures of congeneric ligands similar to
BDBM50097071
. This Compound is an exact match to PDB HET ID
778
in crystal structure
1S63
, and this crystal structure was used to guide the docking calculations.
Protein
1S63
Reference
778
,
BDBM50097071
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM50097071
1S63-results_50097071.mol2
4.0507
2000;3;2;4
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 778 from the 1S63 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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