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Congeneric ligands similar to F83
Computationally docked structures of congeneric ligands similar to
BDBM13025
. This Compound is an exact match to PDB HET ID
F83
in crystal structure
2G8N
, and this crystal structure was used to guide the docking calculations.
Protein
2G8N
Reference
F83
,
BDBM13025
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM13025
2G8N-results_13025.mol2
11.1399
63;39
BDBM50061310
2G8N-results_50061310.mol2
8.2528
210
BDBM50081954
2G8N-results_50081954.mol2
9.9565
110
BDBM50151336
2G8N-results_50151336.mol2
8.7361
1300
BDBM50151345
2G8N-results_50151345.mol2
8.2846
890000
BDBM50158757
2G8N-results_50158757.mol2
10.7545
190
BDBM50186668
2G8N-results_50186668.mol2
9.8286
900
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of F83 from the 2G8N 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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