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Congeneric ligands similar to ZYV
Computationally docked structures of congeneric ligands similar to
BDBM33211
. This Compound is an exact match to PDB HET ID
ZYV
in crystal structure
2WMV
, and this crystal structure was used to guide the docking calculations.
Protein
2WMV
Reference
ZYV
,
BDBM33211
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM33211
2WMV-results_33211.mol2
6.9197
9200
BDBM50359800
2WMV-results_50359800.mol2
6.1386
3700
BDBM50359801
2WMV-results_50359801.mol2
6.3354
880
BDBM50359802
2WMV-results_50359802.mol2
5.3449
2300;3200
BDBM50359803
2WMV-results_50359803.mol2
7.1868
3000
BDBM50359804
2WMV-results_50359804.mol2
6.4626
430
BDBM50359805
2WMV-results_50359805.mol2
5.0936
3200
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of ZYV from the 2WMV 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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