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Congeneric ligands similar to 5UM
Computationally docked structures of congeneric ligands similar to
BDBM35727
. This Compound is an exact match to PDB HET ID
5UM
in crystal structure
3R17
, and this crystal structure was used to guide the docking calculations.
Protein
3R17
Reference
5UM
,
BDBM35727
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM11043
3R17-results_11043.mol2
4.6476
10
BDBM11596
3R17-results_11596.mol2
3.9955
29
BDBM35726
3R17-results_35726.mol2
4.9657
50
BDBM35727
3R17-results_35727.mol2
4.8111
390
BDBM35728
3R17-results_35728.mol2
4.4621
50
BDBM35729
3R17-results_35729.mol2
4.0526
52
BDBM35736
3R17-results_35736.mol2
5.6079
61
BDBM50415865
3R17-results_50415865.mol2
5.3144
99900000;0.10
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 5UM from the 3R17 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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