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Congeneric ligands similar to N5B
Computationally docked structures of congeneric ligands similar to
BDBM7127
. This Compound is an exact match to PDB HET ID
N5B
in crystal structure
1VYZ
, and this crystal structure was used to guide the docking calculations.
Protein
1VYZ
Reference
N5B
,
BDBM7127
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM7127
1VYZ-results_7127.mol2
7.1771
290
BDBM7128
1VYZ-results_7128.mol2
7.3518
34
BDBM7129
1VYZ-results_7129.mol2
6.9691
85
BDBM7130
1VYZ-results_7130.mol2
7.8507
705
BDBM7131
1VYZ-results_7131.mol2
6.6667
165
BDBM7132
1VYZ-results_7132.mol2
8.0637
362;388
BDBM7133
1VYZ-results_7133.mol2
7.0972
990
BDBM7134
1VYZ-results_7134.mol2
6.2890
1000
BDBM7136
1VYZ-results_7136.mol2
7.4141
500
BDBM7137
1VYZ-results_7137.mol2
5.8377
1500
BDBM7138
1VYZ-results_7138.mol2
6.0499
1000
BDBM7140
1VYZ-results_7140.mol2
5.0258
>10000
BDBM7142
1VYZ-results_7142.mol2
8.2833
90
BDBM7149
1VYZ-results_7149.mol2
8.0633
>10000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of N5B from the 1VYZ 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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