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Congeneric ligands similar to KRG
Computationally docked structures of congeneric ligands similar to
BDBM50353594
. This Compound is an exact match to PDB HET ID
KRG
in crystal structure
3SVH
, and this crystal structure was used to guide the docking calculations.
Protein
3SVH
Reference
KRG
,
BDBM50353594
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM50353589
3SVH-results_50353589.mol2
1.7998
>200000
BDBM50353590
3SVH-results_50353590.mol2
3.1272
55700
BDBM50353591
3SVH-results_50353591.mol2
2.9923
86900
BDBM50353592
3SVH-results_50353592.mol2
2.5482
45400
BDBM50353593
3SVH-results_50353593.mol2
3.4859
49400
BDBM50353594
3SVH-results_50353594.mol2
4.5088
32200
BDBM50353595
3SVH-results_50353595.mol2
3.8486
12900
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of KRG from the 3SVH 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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