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Congeneric ligands similar to IFL
Computationally docked structures of congeneric ligands similar to
BDBM36385
. This Compound is an exact match to PDB HET ID
IFL
in crystal structure
2VJX
, and this crystal structure was used to guide the docking calculations.
Protein
2VJX
Reference
IFL
,
BDBM36385
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM36383
2VJX-results_36383.mol2
8.8650
500000
BDBM36384
2VJX-results_36384.mol2
11.8513
975
BDBM36385
2VJX-results_36385.mol2
9.5818
11000
BDBM50182801
2VJX-results_50182801.mol2
10.1890
9000000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of IFL from the 2VJX 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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