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Congeneric ligands similar to 3LI
Computationally docked structures of congeneric ligands similar to
BDBM92760
. This Compound is an exact match to PDB HET ID
3LI
in crystal structure
3STR
, and this crystal structure was used to guide the docking calculations.
Protein
3STR
Reference
3LI
,
BDBM92760
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM92760
3STR-results_92760.mol2
16.4408
334
BDBM92761
3STR-results_92761.mol2
9.9133
117
BDBM92764
3STR-results_92764.mol2
10.6092
213
BDBM92765
3STR-results_92765.mol2
12.5697
650
BDBM92766
3STR-results_92766.mol2
13.1517
54
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 3LI from the 3STR 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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