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Congeneric ligands similar to 609
Computationally docked structures of congeneric ligands similar to
BDBM92455
. This Compound is an exact match to PDB HET ID
609
in crystal structure
2ZV2
, and this crystal structure was used to guide the docking calculations.
Protein
2ZV2
Reference
609
,
BDBM92455
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM92455
2ZV2-results_92455.mol2
9.6375
500;127;10
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 609 from the 2ZV2 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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