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Congeneric ligands similar to UCN
Computationally docked structures of congeneric ligands similar to
BDBM17054
. This Compound is an exact match to PDB HET ID
UCN
in crystal structure
1NVQ
, and this crystal structure was used to guide the docking calculations.
Protein
1NVQ
Reference
UCN
,
BDBM17054
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM6763
1NVQ-results_6763.mol2
7.7683
15
BDBM17054
1NVQ-results_17054.mol2
12.3540
10
BDBM17140
1NVQ-results_17140.mol2
7.5821
15
BDBM50245342
1NVQ-results_50245342.mol2
8.3402
3
BDBM50245343
1NVQ-results_50245343.mol2
8.5850
30
BDBM50268249
1NVQ-results_50268249.mol2
9.9705
3
BDBM50280450
1NVQ-results_50280450.mol2
11.4066
10;6
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of UCN from the 1NVQ 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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