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Congeneric ligands similar to 2OH
Computationally docked structures of congeneric ligands similar to
BDBM29608
. This Compound is an exact match to PDB HET ID
2OH
in crystal structure
2P7G
, and this crystal structure was used to guide the docking calculations.
Protein
2P7G
Reference
2OH
,
BDBM29608
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM29608
2P7G-results_29608.mol2
6.8471
13;5
BDBM29609
2P7G-results_29609.mol2
4.9618
14
BDBM29610
2P7G-results_29610.mol2
3.8018
>10000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 2OH from the 2P7G 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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