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Congeneric ligands similar to AL5
Computationally docked structures of congeneric ligands similar to
BDBM11929
. This Compound is an exact match to PDB HET ID
AL5
in crystal structure
1BN1
, and this crystal structure was used to guide the docking calculations.
Protein
1BN1
Reference
AL5
,
BDBM11929
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM11929
1BN1-results_11929.mol2
6.0474
0.46
BDBM11930
1BN1-results_11930.mol2
7.4980
0.49
BDBM11931
1BN1-results_11931.mol2
4.4455
0.83
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of AL5 from the 1BN1 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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