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Congeneric ligands similar to TEP
Computationally docked structures of congeneric ligands similar to
BDBM10847
. This Compound is an exact match to PDB HET ID
TEP
in crystal structure
2A3A
, and this crystal structure was used to guide the docking calculations.
Protein
2A3A
Reference
TEP
,
BDBM10847
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM10847
2A3A-results_10847.mol2
1.3142
1500000
BDBM10849
2A3A-results_10849.mol2
2.5702
469000
BDBM10850
2A3A-results_10850.mol2
4.1108
43000
BDBM50388141
2A3A-results_50388141.mol2
7.6342
4800
BDBM50388142
2A3A-results_50388142.mol2
6.0259
9000
BDBM50388143
2A3A-results_50388143.mol2
5.5777
5700
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of TEP from the 2A3A 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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