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Congeneric ligands similar to VDN
Computationally docked structures of congeneric ligands similar to
BDBM14776
. This Compound is an exact match to PDB HET ID
VDN
in crystal structure
3B2R
, and this crystal structure was used to guide the docking calculations.
Protein
3B2R
Reference
VDN
,
BDBM14776
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM14776
3B2R-results_14776.mol2
10.4047
1;0.20;0.70;0.71
BDBM50111897
3B2R-results_50111897.mol2
8.0266
5
BDBM50111902
3B2R-results_50111902.mol2
10.7842
0.60;2;10
BDBM50169625
3B2R-results_50169625.mol2
7.2367
10
BDBM50169627
3B2R-results_50169627.mol2
8.6985
1
BDBM50169632
3B2R-results_50169632.mol2
6.7520
50
BDBM50169633
3B2R-results_50169633.mol2
8.4952
1
BDBM50169639
3B2R-results_50169639.mol2
6.8994
8
BDBM50169647
3B2R-results_50169647.mol2
7.4155
7
BDBM50287550
3B2R-results_50287550.mol2
10.3710
19;2
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of VDN from the 3B2R 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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