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Congeneric ligands similar to F20
Computationally docked structures of congeneric ligands similar to
BDBM13808
. This Compound is an exact match to PDB HET ID
F20
in crystal structure
2CMA
, and this crystal structure was used to guide the docking calculations.
Protein
2CMA
Reference
F20
,
BDBM13808
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM13465
2CMA-results_13465.mol2
13.7209
190;>100000;240;179887
BDBM13488
2CMA-results_13488.mol2
8.6906
2600
BDBM13489
2CMA-results_13489.mol2
7.7172
300
BDBM13491
2CMA-results_13491.mol2
8.4761
3200
BDBM13492
2CMA-results_13492.mol2
9.3994
600
BDBM13807
2CMA-results_13807.mol2
10.3207
210;660693
BDBM13808
2CMA-results_13808.mol2
9.4178
185;149968
BDBM13809
2CMA-results_13809.mol2
15.0439
65
BDBM13811
2CMA-results_13811.mol2
12.7221
3000;2999163
BDBM13812
2CMA-results_13812.mol2
9.9237
16000;15995580
BDBM14268
2CMA-results_14268.mol2
13.8024
35
BDBM50189674
2CMA-results_50189674.mol2
11.3768
940
BDBM50228011
2CMA-results_50228011.mol2
8.0854
5030
BDBM50341990
2CMA-results_50341990.mol2
12.7361
40;39994
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of F20 from the 2CMA 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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