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Congeneric ligands similar to YM8
Computationally docked structures of congeneric ligands similar to
BDBM50359807
. This Compound is an exact match to PDB HET ID
YM8
in crystal structure
2YM8
, and this crystal structure was used to guide the docking calculations.
Protein
2YM8
Reference
YM8
,
BDBM50359807
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM15245
2YM8-results_15245.mol2
5.7360
26
BDBM15251
2YM8-results_15251.mol2
5.2470
6
BDBM15258
2YM8-results_15258.mol2
8.4834
1
BDBM15262
2YM8-results_15262.mol2
7.8739
13
BDBM50359806
2YM8-results_50359806.mol2
9.5761
560;27
BDBM50359807
2YM8-results_50359807.mol2
9.8675
13;55;6
BDBM50359808
2YM8-results_50359808.mol2
9.9089
51
BDBM50359809
2YM8-results_50359809.mol2
9.5839
23
BDBM50359810
2YM8-results_50359810.mol2
9.8842
4
BDBM50359811
2YM8-results_50359811.mol2
9.8385
7
BDBM50359812
2YM8-results_50359812.mol2
11.0617
22
BDBM50359813
2YM8-results_50359813.mol2
7.2549
740
BDBM50359814
2YM8-results_50359814.mol2
10.7311
17
BDBM50359815
2YM8-results_50359815.mol2
7.0743
940
BDBM50359816
2YM8-results_50359816.mol2
10.4197
49
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of YM8 from the 2YM8 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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