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Congeneric ligands similar to NP4
Computationally docked structures of congeneric ligands similar to
BDBM68260
. This Compound is an exact match to PDB HET ID
NP4
in crystal structure
2IWS
, and this crystal structure was used to guide the docking calculations.
Protein
2IWS
Reference
NP4
,
BDBM68260
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM68248
2IWS-results_68248.mol2
4.6751
<1000;1300;120;100
BDBM68250
2IWS-results_68250.mol2
1.8174
1000;1500;160;310
BDBM68253
2IWS-results_68253.mol2
3.4845
>100000;38200;24000
BDBM68256
2IWS-results_68256.mol2
0.6313
<1000;1000
BDBM68257
2IWS-results_68257.mol2
1.8155
>10000;3400;5400
BDBM68258
2IWS-results_68258.mol2
4.8986
16000;27000;2100;2900
BDBM68259
2IWS-results_68259.mol2
0.2516
10000;1900
BDBM68260
2IWS-results_68260.mol2
4.9500
2400;500;850
BDBM68261
2IWS-results_68261.mol2
3.7361
3500;590;1000
BDBM68262
2IWS-results_68262.mol2
2.6498
13000;4180;3800
BDBM68263
2IWS-results_68263.mol2
1.0596
760;160;100
BDBM68266
2IWS-results_68266.mol2
0.0038
240;870
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of NP4 from the 2IWS 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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