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Congeneric ligands similar to D16
Computationally docked structures of congeneric ligands similar to
BDBM18795
. This Compound is an exact match to PDB HET ID
D16
in crystal structure
1HVY
, and this crystal structure was used to guide the docking calculations.
Protein
1HVY
Reference
D16
,
BDBM18795
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM50012524
1HVY-results_50012524.mol2
5.9401
24547
BDBM50040860
1HVY-results_50040860.mol2
6.6480
1
BDBM50415832
1HVY-results_50415832.mol2
7.3522
437
BDBM50415833
1HVY-results_50415833.mol2
8.8069
575
BDBM50415834
1HVY-results_50415834.mol2
8.5359
1862
BDBM50415835
1HVY-results_50415835.mol2
7.4490
1660
BDBM50415836
1HVY-results_50415836.mol2
8.0886
550
BDBM50415837
1HVY-results_50415837.mol2
10.0752
1202
BDBM50415838
1HVY-results_50415838.mol2
8.6300
3388
BDBM50415839
1HVY-results_50415839.mol2
7.0177
3090
BDBM50415842
1HVY-results_50415842.mol2
7.1893
417
BDBM50415846
1HVY-results_50415846.mol2
9.6428
1738
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of D16 from the 1HVY 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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