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Congeneric ligands similar to ADN
Computationally docked structures of congeneric ligands similar to
BDBM14487
. This Compound is an exact match to PDB HET ID
ADN
in crystal structure
1N3Z
, and this crystal structure was used to guide the docking calculations.
Protein
1N3Z
Reference
ADN
,
BDBM14487
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM50233301
1N3Z-results_50233301.mol2
2.1068
27900
BDBM50310540
1N3Z-results_50310540.mol2
1.4793
1557900
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of ADN from the 1N3Z 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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