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Congeneric ligands similar to MAJ
Computationally docked structures of congeneric ligands similar to
BDBM50155556
. This Compound is an exact match to PDB HET ID
MAJ
in crystal structure
2QOA
, and this crystal structure was used to guide the docking calculations.
Protein
2QOA
Reference
MAJ
,
BDBM50155556
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM11028
2QOA-results_11028.mol2
5.0155
186;19
BDBM11031
2QOA-results_11031.mol2
5.7184
0.90
BDBM11036
2QOA-results_11036.mol2
6.0223
10
BDBM11037
2QOA-results_11037.mol2
5.7928
46
BDBM11038
2QOA-results_11038.mol2
5.6823
8
BDBM11039
2QOA-results_11039.mol2
6.5724
128
BDBM13419
2QOA-results_13419.mol2
4.5319
92
BDBM50155549
2QOA-results_50155549.mol2
5.6424
3
BDBM50155556
2QOA-results_50155556.mol2
3.8010
52
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of MAJ from the 2QOA 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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