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Congeneric ligands similar to LN5
Computationally docked structures of congeneric ligands similar to
BDBM50254450
. This Compound is an exact match to PDB HET ID
LN5
in crystal structure
3I4A
, and this crystal structure was used to guide the docking calculations.
Protein
3I4A
Reference
LN5
,
BDBM50254450
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM50049254
3I4A-results_50049254.mol2
8.8801
>5000000
BDBM50240714
3I4A-results_50240714.mol2
12.4150
207000
BDBM50240715
3I4A-results_50240715.mol2
12.4343
2000
13000
BDBM50240716
3I4A-results_50240716.mol2
12.0953
283000
BDBM50240959
3I4A-results_50240959.mol2
12.1500
13000
29000
BDBM50254449
3I4A-results_50254449.mol2
10.5680
79000
BDBM50254450
3I4A-results_50254450.mol2
11.3629
300000
BDBM50254451
3I4A-results_50254451.mol2
13.7826
57000
189000
BDBM50254452
3I4A-results_50254452.mol2
11.6295
55000
BDBM50255074
3I4A-results_50255074.mol2
12.2298
70000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of LN5 from the 3I4A 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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