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Congeneric ligands similar to NP5
Computationally docked structures of congeneric ligands similar to
BDBM68261
. This Compound is an exact match to PDB HET ID
NP5
in crystal structure
2IWU
, and this crystal structure was used to guide the docking calculations.
Protein
2IWU
Reference
NP5
,
BDBM68261
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM68248
2IWU-results_68248.mol2
4.6533
<1000;1300;120;100
BDBM68252
2IWU-results_68252.mol2
2.1920
23000;34000;1290;3230
BDBM68253
2IWU-results_68253.mol2
2.8813
>100000;38200;24000
BDBM68257
2IWU-results_68257.mol2
0.1895
>10000;3400;5400
BDBM68258
2IWU-results_68258.mol2
6.0756
16000;27000;2100;2900
BDBM68260
2IWU-results_68260.mol2
4.2458
2400;500;850
BDBM68261
2IWU-results_68261.mol2
3.2694
3500;590;1000
BDBM68262
2IWU-results_68262.mol2
2.2671
13000;4180;3800
BDBM68263
2IWU-results_68263.mol2
1.4645
760;160;100
BDBM68266
2IWU-results_68266.mol2
1.8766
240;870
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of NP5 from the 2IWU 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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