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Congeneric ligands similar to 419
Computationally docked structures of congeneric ligands similar to
BDBM27918
. This Compound is an exact match to PDB HET ID
419
in crystal structure
3F7H
, and this crystal structure was used to guide the docking calculations.
Protein
3F7H
Reference
419
,
BDBM27918
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM27918
3F7H-results_27918.mol2
10.3661
82
BDBM27919
3F7H-results_27919.mol2
9.7295
46
BDBM27920
3F7H-results_27920.mol2
9.5093
38
BDBM27923
3F7H-results_27923.mol2
10.3312
91
BDBM27924
3F7H-results_27924.mol2
9.1433
1000
BDBM27925
3F7H-results_27925.mol2
8.3110
10000
BDBM27931
3F7H-results_27931.mol2
9.3703
260
BDBM27933
3F7H-results_27933.mol2
10.6407
1500
BDBM27936
3F7H-results_27936.mol2
9.3659
1100
BDBM27937
3F7H-results_27937.mol2
9.8855
740
BDBM27939
3F7H-results_27939.mol2
9.7703
1900
BDBM27941
3F7H-results_27941.mol2
10.3467
780
BDBM27942
3F7H-results_27942.mol2
8.2054
43
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 419 from the 3F7H 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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