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Congeneric ligands similar to 1SD
Computationally docked structures of congeneric ligands similar to
BDBM50299579
. This Compound is an exact match to PDB HET ID
1SD
in crystal structure
3HKQ
, and this crystal structure was used to guide the docking calculations.
Protein
3HKQ
Reference
1SD
,
BDBM50299579
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM50299573
3HKQ-results_50299573.mol2
7.3095
4500
BDBM50299574
3HKQ-results_50299574.mol2
7.5699
4350;4730
BDBM50299575
3HKQ-results_50299575.mol2
5.7880
4350
BDBM50299576
3HKQ-results_50299576.mol2
9.1220
4510
BDBM50299577
3HKQ-results_50299577.mol2
7.9159
4980
BDBM50299578
3HKQ-results_50299578.mol2
4.5012
4910
BDBM50299579
3HKQ-results_50299579.mol2
4.3544
4550
BDBM50299580
3HKQ-results_50299580.mol2
4.1667
3900
BDBM50299581
3HKQ-results_50299581.mol2
6.3891
3920
BDBM50299582
3HKQ-results_50299582.mol2
6.5257
4100
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 1SD from the 3HKQ 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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