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Congeneric ligands similar to 618
Computationally docked structures of congeneric ligands similar to
BDBM17345
. This Compound is an exact match to PDB HET ID
618
in crystal structure
2I3I
, and this crystal structure was used to guide the docking calculations.
Protein
2I3I
Reference
618
,
BDBM17345
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM17345
2I3I-results_17345.mol2
9.8995
50
BDBM17347
2I3I-results_17347.mol2
9.2755
280
BDBM17348
2I3I-results_17348.mol2
5.0662
4190
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 618 from the 2I3I 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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