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Congeneric ligands similar to 903
Computationally docked structures of congeneric ligands similar to
BDBM14692
. This Compound is an exact match to PDB HET ID
903
in crystal structure
1O46
, and this crystal structure was used to guide the docking calculations.
Protein
1O46
Reference
903
,
BDBM14692
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM14691
1O46-results_14691.mol2
9.6448
0.25
BDBM14692
1O46-results_14692.mol2
13.9554
10
BDBM14694
1O46-results_14694.mol2
12.6419
450
BDBM14696
1O46-results_14696.mol2
4.8123
120
BDBM14698
1O46-results_14698.mol2
12.5999
2200
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 903 from the 1O46 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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