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Congeneric ligands similar to L47
Computationally docked structures of congeneric ligands similar to
BDBM24066
. This Compound is an exact match to PDB HET ID
L47
in crystal structure
1YRS
, and this crystal structure was used to guide the docking calculations.
Protein
1YRS
Reference
L47
,
BDBM24066
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM24066
1YRS-results_24066.mol2
4.3630
450
BDBM50164860
1YRS-results_50164860.mol2
6.8583
51
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of L47 from the 1YRS 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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