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Congeneric ligands similar to SSR
Computationally docked structures of congeneric ligands similar to
BDBM50329018
. This Compound is an exact match to PDB HET ID
SSR
in crystal structure
3OOT
, and this crystal structure was used to guide the docking calculations.
Protein
3OOT
Reference
SSR
,
BDBM50329018
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM50329009
3OOT-results_50329009.mol2
14.7452
24
BDBM50329010
3OOT-results_50329010.mol2
13.5846
31
BDBM50329015
3OOT-results_50329015.mol2
11.7018
12
BDBM50329016
3OOT-results_50329016.mol2
11.9363
4
BDBM50329017
3OOT-results_50329017.mol2
12.4220
4
BDBM50329018
3OOT-results_50329018.mol2
13.5459
2
BDBM50329027
3OOT-results_50329027.mol2
11.0591
9350
BDBM50329046
3OOT-results_50329046.mol2
11.7599
91
BDBM50329047
3OOT-results_50329047.mol2
11.6958
9
BDBM50329048
3OOT-results_50329048.mol2
12.0469
18
BDBM50352905
3OOT-results_50352905.mol2
11.8719
88
BDBM50419724
3OOT-results_50419724.mol2
14.0673
427
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of SSR from the 3OOT 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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