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Congeneric ligands similar to 493
Computationally docked structures of congeneric ligands similar to
BDBM14695
. This Compound is an exact match to PDB HET ID
493
in crystal structure
1O49
, and this crystal structure was used to guide the docking calculations.
Protein
1O49
Reference
493
,
BDBM14695
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM14695
1O49-results_14695.mol2
12.7183
437
BDBM14697
1O49-results_14697.mol2
9.4329
2000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 493 from the 1O49 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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