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Congeneric ligands similar to ZYW
Computationally docked structures of congeneric ligands similar to
BDBM33213
. This Compound is an exact match to PDB HET ID
ZYW
in crystal structure
2WMW
, and this crystal structure was used to guide the docking calculations.
Protein
2WMW
Reference
ZYW
,
BDBM33213
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM33212
2WMW-results_33212.mol2
8.5812
1200;1000
BDBM33213
2WMW-results_33213.mol2
8.2775
390
BDBM33214
2WMW-results_33214.mol2
7.5162
290
BDBM33215
2WMW-results_33215.mol2
7.0581
890
BDBM33216
2WMW-results_33216.mol2
7.2603
700
BDBM33217
2WMW-results_33217.mol2
7.6505
860
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of ZYW from the 2WMW 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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