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Congeneric ligands similar to NUP
Computationally docked structures of congeneric ligands similar to
BDBM21338
. This Compound is an exact match to PDB HET ID
NUP
in crystal structure
2Q8Z
, and this crystal structure was used to guide the docking calculations.
Protein
2Q8Z
Reference
NUP
,
BDBM21338
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM21335
2Q8Z-results_21335.mol2
13.7294
26000
BDBM21337
2Q8Z-results_21337.mol2
14.6265
2000
BDBM21338
2Q8Z-results_21338.mol2
14.8742
2100
BDBM21339
2Q8Z-results_21339.mol2
13.8350
34100
BDBM21340
2Q8Z-results_21340.mol2
14.8983
1100;1000
BDBM50310540
2Q8Z-results_50310540.mol2
9.4662
>10000000
BDBM50398697
2Q8Z-results_50398697.mol2
8.9163
>1000000
BDBM50398698
2Q8Z-results_50398698.mol2
9.7999
22100
BDBM50398699
2Q8Z-results_50398699.mol2
13.8937
210000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of NUP from the 2Q8Z 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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