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Congeneric ligands similar to 1SA
Computationally docked structures of congeneric ligands similar to
BDBM10868
. This Compound is an exact match to PDB HET ID
1SA
in crystal structure
2HNC
, and this crystal structure was used to guide the docking calculations.
Protein
2HNC
Reference
1SA
,
BDBM10868
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM10868
2HNC-results_10868.mol2
3.4154
60;0.02
2750;7400;3500;3600;2900;3200
BDBM10880
2HNC-results_10880.mol2
3.7196
12;94
1190;15;240;175;45;115;16;26;14;12;13;22
38;9;46;10;17
BDBM11048
2HNC-results_11048.mol2
2.6127
61
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 1SA from the 2HNC 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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