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Congeneric ligands similar to F17
Computationally docked structures of congeneric ligands similar to
BDBM13809
. This Compound is an exact match to PDB HET ID
F17
in crystal structure
2CMB
, and this crystal structure was used to guide the docking calculations.
Protein
2CMB
Reference
F17
,
BDBM13809
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM13465
2CMB-results_13465.mol2
11.6385
190;>100000;240;179887
BDBM13806
2CMB-results_13806.mol2
4.7008
1350
BDBM13807
2CMB-results_13807.mol2
2.6208
210;660693
BDBM13808
2CMB-results_13808.mol2
4.0424
185;149968
BDBM13809
2CMB-results_13809.mol2
12.7642
65
BDBM13811
2CMB-results_13811.mol2
2.7192
3000;2999163
BDBM13812
2CMB-results_13812.mol2
2.6147
16000;15995580
BDBM14268
2CMB-results_14268.mol2
11.7849
35
BDBM50341990
2CMB-results_50341990.mol2
12.0762
40;39994
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of F17 from the 2CMB 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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