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Congeneric ligands similar to F2B
Computationally docked structures of congeneric ligands similar to
BDBM12016
. This Compound is an exact match to PDB HET ID
F2B
in crystal structure
1G46
, and this crystal structure was used to guide the docking calculations.
Protein
1G46
Reference
F2B
,
BDBM12016
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM12013
1G46-results_12013.mol2
6.1583
6
BDBM12014
1G46-results_12014.mol2
6.1748
2
BDBM12015
1G46-results_12015.mol2
5.8962
3
BDBM12016
1G46-results_12016.mol2
6.4259
2
BDBM12017
1G46-results_12017.mol2
6.0579
3
BDBM12018
1G46-results_12018.mol2
5.4163
2
BDBM12019
1G46-results_12019.mol2
5.2584
4
BDBM12020
1G46-results_12020.mol2
5.9826
4
BDBM12021
1G46-results_12021.mol2
5.5828
4
BDBM12022
1G46-results_12022.mol2
5.3685
4
BDBM12023
1G46-results_12023.mol2
5.0264
2
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of F2B from the 1G46 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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