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Congeneric ligands similar to 5DE
Computationally docked structures of congeneric ligands similar to
BDBM14796
. This Compound is an exact match to PDB HET ID
5DE
in crystal structure
1Y2E
, and this crystal structure was used to guide the docking calculations.
Protein
1Y2E
Reference
5DE
,
BDBM14796
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM14785
1Y2E-results_14785.mol2
6.5817
270
BDBM14786
1Y2E-results_14786.mol2
5.1410
880
BDBM14787
1Y2E-results_14787.mol2
6.1093
19000
BDBM14789
1Y2E-results_14789.mol2
6.1061
97000
BDBM14790
1Y2E-results_14790.mol2
4.5798
4600
BDBM14791
1Y2E-results_14791.mol2
6.4222
21000
BDBM14792
1Y2E-results_14792.mol2
6.6327
14000
BDBM14793
1Y2E-results_14793.mol2
6.2711
9100
BDBM14794
1Y2E-results_14794.mol2
6.8416
2000
BDBM14795
1Y2E-results_14795.mol2
6.4556
1000
BDBM14796
1Y2E-results_14796.mol2
6.4551
160
BDBM14797
1Y2E-results_14797.mol2
6.0034
19
BDBM14798
1Y2E-results_14798.mol2
6.3513
21
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 5DE from the 1Y2E 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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