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Congeneric ligands similar to G13
Computationally docked structures of congeneric ligands similar to
BDBM27919
. This Compound is an exact match to PDB HET ID
G13
in crystal structure
3F7I
, and this crystal structure was used to guide the docking calculations.
Protein
3F7I
Reference
G13
,
BDBM27919
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM27919
3F7I-results_27919.mol2
11.0899
46
BDBM27920
3F7I-results_27920.mol2
11.4919
38
BDBM27921
3F7I-results_27921.mol2
11.1692
63
BDBM27923
3F7I-results_27923.mol2
10.3572
91
BDBM27924
3F7I-results_27924.mol2
10.4800
1000
BDBM27925
3F7I-results_27925.mol2
11.0058
10000
BDBM27926
3F7I-results_27926.mol2
10.5826
1700
BDBM27927
3F7I-results_27927.mol2
10.4293
100
BDBM27930
3F7I-results_27930.mol2
8.6876
1700
BDBM27931
3F7I-results_27931.mol2
9.3262
260
BDBM27932
3F7I-results_27932.mol2
10.1260
1800
BDBM27934
3F7I-results_27934.mol2
9.1166
440
BDBM27935
3F7I-results_27935.mol2
10.2835
110
BDBM27941
3F7I-results_27941.mol2
11.7004
780
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of G13 from the 3F7I 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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