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Congeneric ligands similar to PLH
Computationally docked structures of congeneric ligands similar to
BDBM50031795
. This Compound is an exact match to PDB HET ID
PLH
in crystal structure
1HFC
, and this crystal structure was used to guide the docking calculations.
Protein
1HFC
Reference
PLH
,
BDBM50031795
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM50031795
1HFC-results_50031795.mol2
10.7020
7;6
60;3;25
BDBM50069599
1HFC-results_50069599.mol2
10.2055
3000
BDBM50109169
1HFC-results_50109169.mol2
10.4009
25
BDBM50245248
1HFC-results_50245248.mol2
10.9418
640
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of PLH from the 1HFC 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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