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Congeneric ligands similar to YM4
Computationally docked structures of congeneric ligands similar to
BDBM50335609
. This Compound is an exact match to PDB HET ID
YM4
in crystal structure
2X6E
, and this crystal structure was used to guide the docking calculations.
Protein
2X6E
Reference
YM4
,
BDBM50335609
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM50318576
2X6E-results_50318576.mol2
5.9143
365
BDBM50318582
2X6E-results_50318582.mol2
7.2353
258
BDBM50318586
2X6E-results_50318586.mol2
6.9039
55
BDBM50318594
2X6E-results_50318594.mol2
8.9422
17
BDBM50318595
2X6E-results_50318595.mol2
1.9373
2
BDBM50318603
2X6E-results_50318603.mol2
9.3317
10
BDBM50318604
2X6E-results_50318604.mol2
8.6182
14
BDBM50318605
2X6E-results_50318605.mol2
8.4101
10
BDBM50318607
2X6E-results_50318607.mol2
9.2826
30
BDBM50335607
2X6E-results_50335607.mol2
1.9470
14
BDBM50335608
2X6E-results_50335608.mol2
8.5137
10
BDBM50335609
2X6E-results_50335609.mol2
8.1813
15
BDBM50335610
2X6E-results_50335610.mol2
9.0549
10
BDBM50335611
2X6E-results_50335611.mol2
8.5939
10
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of YM4 from the 2X6E 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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