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Congeneric ligands similar to DES
Computationally docked structures of congeneric ligands similar to
BDBM20625
. This Compound is an exact match to PDB HET ID
DES
in crystal structure
1S9P
, and this crystal structure was used to guide the docking calculations.
Protein
1S9P
Reference
DES
,
BDBM20625
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM22424
1S9P-results_22424.mol2
5.4010
130
BDBM22425
1S9P-results_22425.mol2
7.9071
1300
BDBM22426
1S9P-results_22426.mol2
5.8791
200
BDBM22428
1S9P-results_22428.mol2
3.6374
160
BDBM22429
1S9P-results_22429.mol2
3.6690
1000
BDBM22434
1S9P-results_22434.mol2
9.6898
250
BDBM22436
1S9P-results_22436.mol2
10.5126
790
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of DES from the 1S9P 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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