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Congeneric ligands similar to BNE
Computationally docked structures of congeneric ligands similar to
BDBM50143599
. This Compound is an exact match to PDB HET ID
BNE
in crystal structure
1MZC
, and this crystal structure was used to guide the docking calculations.
Protein
1MZC
Reference
BNE
,
BDBM50143599
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM14005
1MZC-results_14005.mol2
0.5944
170;2;>20000
BDBM14022
1MZC-results_14022.mol2
3.8950
1;>20000
BDBM14023
1MZC-results_14023.mol2
0.4572
<1;390;0.02
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of BNE from the 1MZC 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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