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Congeneric ligands similar to YDJ
Computationally docked structures of congeneric ligands similar to
BDBM50389803
. This Compound is an exact match to PDB HET ID
YDJ
in crystal structure
2YDJ
, and this crystal structure was used to guide the docking calculations.
Protein
2YDJ
Reference
YDJ
,
BDBM50389803
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM50389803
2YDJ-results_50389803.mol2
6.0367
5;8;6
BDBM50389813
2YDJ-results_50389813.mol2
6.3101
10
BDBM50389815
2YDJ-results_50389815.mol2
6.2256
8
BDBM50389817
2YDJ-results_50389817.mol2
6.7003
6
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of YDJ from the 2YDJ 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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