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Congeneric ligands similar to 306
Computationally docked structures of congeneric ligands similar to
BDBM50195213
. This Compound is an exact match to PDB HET ID
306
in crystal structure
2HY0
, and this crystal structure was used to guide the docking calculations.
Protein
2HY0
Reference
306
,
BDBM50195213
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM50195198
2HY0-results_50195198.mol2
9.4430
0.70
BDBM50195202
2HY0-results_50195202.mol2
8.0074
14
BDBM50195203
2HY0-results_50195203.mol2
8.5079
190
BDBM50195206
2HY0-results_50195206.mol2
8.8482
140
BDBM50195207
2HY0-results_50195207.mol2
7.1600
5
BDBM50195209
2HY0-results_50195209.mol2
8.7242
1
BDBM50195212
2HY0-results_50195212.mol2
6.5877
3
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 306 from the 2HY0 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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