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Congeneric ligands similar to NVC
Computationally docked structures of congeneric ligands similar to
BDBM50255030
. This Compound is an exact match to PDB HET ID
NVC
in crystal structure
3E3U
, and this crystal structure was used to guide the docking calculations.
Protein
3E3U
Reference
NVC
,
BDBM50255030
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM50255000
3E3U-results_50255000.mol2
10.6612
10
BDBM50255001
3E3U-results_50255001.mol2
10.3399
24
BDBM50255002
3E3U-results_50255002.mol2
9.9812
15
BDBM50255003
3E3U-results_50255003.mol2
10.1825
8
BDBM50255030
3E3U-results_50255030.mol2
11.2295
13
BDBM50255031
3E3U-results_50255031.mol2
10.9387
28
BDBM50255032
3E3U-results_50255032.mol2
10.5723
13
BDBM50255034
3E3U-results_50255034.mol2
9.6780
161
BDBM50255064
3E3U-results_50255064.mol2
11.7372
803
BDBM50255065
3E3U-results_50255065.mol2
8.7810
18
BDBM50255066
3E3U-results_50255066.mol2
8.2806
49
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of NVC from the 3E3U 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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