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Congeneric ligands similar to EG1
Computationally docked structures of congeneric ligands similar to
BDBM50031454
. This Compound is an exact match to PDB HET ID
EG1
in crystal structure
1CNW
, and this crystal structure was used to guide the docking calculations.
Protein
1CNW
Reference
EG1
,
BDBM50031454
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM12013
1CNW-results_12013.mol2
4.8316
1
BDBM12417
1CNW-results_12417.mol2
4.5844
27
BDBM12916
1CNW-results_12916.mol2
3.9036
47
BDBM50031452
1CNW-results_50031452.mol2
5.0859
41
BDBM50031453
1CNW-results_50031453.mol2
6.2126
19
BDBM50031454
1CNW-results_50031454.mol2
5.1479
43
BDBM50031455
1CNW-results_50031455.mol2
6.2129
50
BDBM50031456
1CNW-results_50031456.mol2
5.1251
16
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of EG1 from the 1CNW 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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