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Congeneric ligands similar to CR9
Computationally docked structures of congeneric ligands similar to
BDBM14350
. This Compound is an exact match to PDB HET ID
CR9
in crystal structure
1O5C
, and this crystal structure was used to guide the docking calculations.
Protein
1O5C
Reference
CR9
,
BDBM14350
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM14144
1O5C-results_14144.mol2
8.0823
4400
BDBM14145
1O5C-results_14145.mol2
7.1409
3900
BDBM14148
1O5C-results_14148.mol2
6.8807
23000
BDBM14333
1O5C-results_14333.mol2
7.3200
39000
BDBM14350
1O5C-results_14350.mol2
7.5947
6000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of CR9 from the 1O5C 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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