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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
3N3M
, and this crystal structure was used to guide the docking calculations.
Protein
3N3M
Reference
NUP
,
BDBM21338
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM21335
3N3M-results_21335.mol2
12.9812
26000
BDBM21337
3N3M-results_21337.mol2
14.8964
2000
BDBM21338
3N3M-results_21338.mol2
13.7815
2100
BDBM21339
3N3M-results_21339.mol2
12.4368
34100
BDBM21340
3N3M-results_21340.mol2
13.5390
1100;1000
BDBM50310540
3N3M-results_50310540.mol2
9.6335
>10000000
BDBM50398697
3N3M-results_50398697.mol2
9.3590
>1000000
BDBM50398698
3N3M-results_50398698.mol2
9.7953
22100
BDBM50398699
3N3M-results_50398699.mol2
13.2742
210000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of NUP from the 3N3M 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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