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Congeneric ligands similar to DUA
Computationally docked structures of congeneric ligands similar to
BDBM50190543
. This Compound is an exact match to PDB HET ID
DUA
in crystal structure
3T60
, and this crystal structure was used to guide the docking calculations.
Protein
3T60
Reference
DUA
,
BDBM50190543
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM50173536
3T60-results_50173536.mol2
5.4286
313000
BDBM50173538
3T60-results_50173538.mol2
3.2645
189000
BDBM50173539
3T60-results_50173539.mol2
5.3520
1800
BDBM50173547
3T60-results_50173547.mol2
2.0697
178000
BDBM50173559
3T60-results_50173559.mol2
2.1779
>1000000
BDBM50173563
3T60-results_50173563.mol2
6.1546
12000
BDBM50173564
3T60-results_50173564.mol2
2.2216
>1000000
BDBM50173569
3T60-results_50173569.mol2
2.7213
426000
BDBM50173572
3T60-results_50173572.mol2
3.9363
178000
BDBM50173577
3T60-results_50173577.mol2
6.0924
200
BDBM50190543
3T60-results_50190543.mol2
7.5486
200
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of DUA from the 3T60 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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