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Congeneric ligands similar to TPD
Computationally docked structures of congeneric ligands similar to
BDBM11931
. This Compound is an exact match to PDB HET ID
TPD
in crystal structure
1BNW
, and this crystal structure was used to guide the docking calculations.
Protein
1BNW
Reference
TPD
,
BDBM11931
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM11929
1BNW-results_11929.mol2
5.8256
0.46
BDBM11930
1BNW-results_11930.mol2
6.0777
0.49
BDBM11931
1BNW-results_11931.mol2
6.4021
0.83
BDBM11932
1BNW-results_11932.mol2
4.5028
0.20
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of TPD from the 1BNW 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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