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Congeneric ligands similar to ZYU
Computationally docked structures of congeneric ligands similar to
BDBM33210
. This Compound is an exact match to PDB HET ID
ZYU
in crystal structure
2WMU
, and this crystal structure was used to guide the docking calculations.
Protein
2WMU
Reference
ZYU
,
BDBM33210
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM33210
2WMU-results_33210.mol2
6.9092
42000
BDBM33211
2WMU-results_33211.mol2
9.5659
9200
BDBM50359801
2WMU-results_50359801.mol2
7.4610
880
BDBM50359802
2WMU-results_50359802.mol2
6.8982
2300;3200
BDBM50359803
2WMU-results_50359803.mol2
7.4916
3000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of ZYU from the 2WMU 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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