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Congeneric ligands similar to P4O
Computationally docked structures of congeneric ligands similar to
BDBM30185
. This Compound is an exact match to PDB HET ID
P4O
in crystal structure
3FHR
, and this crystal structure was used to guide the docking calculations.
Protein
3FHR
Reference
P4O
,
BDBM30185
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM27344
3FHR-results_27344.mol2
6.6373
57700
BDBM30178
3FHR-results_30178.mol2
9.0508
660
BDBM30185
3FHR-results_30185.mol2
9.1756
210
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of P4O from the 3FHR 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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