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Congeneric ligands similar to CEL
Computationally docked structures of congeneric ligands similar to
BDBM11639
. This Compound is an exact match to PDB HET ID
CEL
in crystal structure
1OQ5
, and this crystal structure was used to guide the docking calculations.
Protein
1OQ5
Reference
CEL
,
BDBM11639
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM11639
1OQ5-results_11639.mol2
7.2874
21
21
BDBM13064
1OQ5-results_13064.mol2
4.5749
>100000
BDBM13065
1OQ5-results_13065.mol2
5.9289
>100000
BDBM13067
1OQ5-results_13067.mol2
5.3430
21
BDBM50262062
1OQ5-results_50262062.mol2
2.1429
44;8
BDBM50262063
1OQ5-results_50262063.mol2
2.4695
176;19
BDBM50262064
1OQ5-results_50262064.mol2
2.9072
34
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of CEL from the 1OQ5 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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