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Congeneric ligands similar to 4P5
Computationally docked structures of congeneric ligands similar to
BDBM31147
. This Compound is an exact match to PDB HET ID
4P5
in crystal structure
3CUK
, and this crystal structure was used to guide the docking calculations.
Protein
3CUK
Reference
4P5
,
BDBM31147
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM31147
3CUK-results_31147.mol2
6.2450
36
214;177
29;14;3;37
BDBM50260724
3CUK-results_50260724.mol2
5.9434
>5000
BDBM50260730
3CUK-results_50260730.mol2
5.9396
1426
BDBM50260769
3CUK-results_50260769.mol2
3.3186
>5000
BDBM50260770
3CUK-results_50260770.mol2
7.4481
>5000
BDBM50260771
3CUK-results_50260771.mol2
1.3075
>5000
BDBM50260809
3CUK-results_50260809.mol2
1.9546
>5000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 4P5 from the 3CUK 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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