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Congeneric ligands similar to RDC
Computationally docked structures of congeneric ligands similar to
BDBM15361
. This Compound is an exact match to PDB HET ID
RDC
in crystal structure
1BGQ
, and this crystal structure was used to guide the docking calculations.
Protein
1BGQ
Reference
RDC
,
BDBM15361
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM15361
1BGQ-results_15361.mol2
5.7962
<200;200;47;30
BDBM68250
1BGQ-results_68250.mol2
0.0564
1000;1500;160;310
BDBM68252
1BGQ-results_68252.mol2
1.9490
23000;34000;1290;3230
BDBM68254
1BGQ-results_68254.mol2
5.0229
>100000;58400
BDBM68257
1BGQ-results_68257.mol2
0.2284
>10000;3400;5400
BDBM68258
1BGQ-results_68258.mol2
5.8569
16000;27000;2100;2900
BDBM68262
1BGQ-results_68262.mol2
2.5564
13000;4180;3800
BDBM68266
1BGQ-results_68266.mol2
4.8472
240;870
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of RDC from the 1BGQ 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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