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Congeneric ligands similar to 311
Computationally docked structures of congeneric ligands similar to
BDBM32522
. This Compound is an exact match to PDB HET ID
311
in crystal structure
3CH6
, and this crystal structure was used to guide the docking calculations.
Protein
3CH6
Reference
311
,
BDBM32522
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM32518
3CH6-results_32518.mol2
7.1752
17
BDBM32519
3CH6-results_32519.mol2
8.5031
3
BDBM32520
3CH6-results_32520.mol2
8.7353
1
BDBM32521
3CH6-results_32521.mol2
9.7011
1
BDBM32522
3CH6-results_32522.mol2
9.4049
0.10
BDBM32523
3CH6-results_32523.mol2
9.7401
2
BDBM32524
3CH6-results_32524.mol2
10.3648
4
BDBM32525
3CH6-results_32525.mol2
8.5204
5
BDBM32528
3CH6-results_32528.mol2
3.5673
7
BDBM32529
3CH6-results_32529.mol2
8.2118
5
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 311 from the 3CH6 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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