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Congeneric ligands similar to PNX
Computationally docked structures of congeneric ligands similar to
BDBM10850
. This Compound is an exact match to PDB HET ID
PNX
in crystal structure
3TVX
, and this crystal structure was used to guide the docking calculations.
Protein
3TVX
Reference
PNX
,
BDBM10850
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM10847
3TVX-results_10847.mol2
2.1369
386000
BDBM10849
3TVX-results_10849.mol2
2.3578
747000
BDBM10850
3TVX-results_10850.mol2
6.5417
168000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of PNX from the 3TVX 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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