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Congeneric ligands similar to B86
Computationally docked structures of congeneric ligands similar to
BDBM50311540
. This Compound is an exact match to PDB HET ID
B86
in crystal structure
3IPX
, and this crystal structure was used to guide the docking calculations.
Protein
3IPX
Reference
B86
,
BDBM50311540
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM50145605
3IPX-results_50145605.mol2
9.5396
1000000;360000
BDBM50311540
3IPX-results_50311540.mol2
11.3660
120000;>4000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of B86 from the 3IPX 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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