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Congeneric ligands similar to UN4
Computationally docked structures of congeneric ligands similar to
BDBM5515
. This Compound is an exact match to PDB HET ID
UN4
in crystal structure
1H0V
, and this crystal structure was used to guide the docking calculations.
Protein
1H0V
Reference
UN4
,
BDBM5515
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM5461
1H0V-results_5461.mol2
7.0697
67000
BDBM5462
1H0V-results_5462.mol2
7.6992
48000
BDBM5463
1H0V-results_5463.mol2
7.8726
49000
BDBM5464
1H0V-results_5464.mol2
8.0782
>100000
BDBM5467
1H0V-results_5467.mol2
7.9663
42000
BDBM5468
1H0V-results_5468.mol2
8.4585
15000
BDBM5469
1H0V-results_5469.mol2
8.4110
26000
BDBM5473
1H0V-results_5473.mol2
8.2017
47000
BDBM5483
1H0V-results_5483.mol2
8.6649
21000
BDBM5485
1H0V-results_5485.mol2
8.8572
12000
17000
BDBM5490
1H0V-results_5490.mol2
9.0976
44000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of UN4 from the 1H0V 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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