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Congeneric ligands similar to TCW
Computationally docked structures of congeneric ligands similar to
BDBM50108877
. This Compound is an exact match to PDB HET ID
TCW
in crystal structure
3S68
, and this crystal structure was used to guide the docking calculations.
Protein
3S68
Reference
TCW
,
BDBM50108877
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM50004043
3S68-results_50004043.mol2
4.6488
24
BDBM50017844
3S68-results_50017844.mol2
4.2941
16
BDBM50017845
3S68-results_50017845.mol2
2.9742
5
BDBM50017853
3S68-results_50017853.mol2
4.4689
90
BDBM50017856
3S68-results_50017856.mol2
4.5751
30
BDBM50017857
3S68-results_50017857.mol2
2.8045
6
BDBM50017858
3S68-results_50017858.mol2
4.2388
620
BDBM50017869
3S68-results_50017869.mol2
4.7341
180
BDBM50017871
3S68-results_50017871.mol2
4.7697
20
BDBM50108877
3S68-results_50108877.mol2
4.2265
927000;2;2200;930;0.91;31
BDBM50108878
3S68-results_50108878.mol2
4.2925
4;696000;3700;690
BDBM50178790
3S68-results_50178790.mol2
5.8301
4000;130
BDBM50178791
3S68-results_50178791.mol2
3.6121
2000;4000
BDBM50178792
3S68-results_50178792.mol2
6.3266
110;4000
BDBM50178793
3S68-results_50178793.mol2
3.7228
3000;130
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of TCW from the 3S68 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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