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Congeneric ligands similar to BOS
Computationally docked structures of congeneric ligands similar to
BDBM11053
. This Compound is an exact match to PDB HET ID
BOS
in crystal structure
2HD6
, and this crystal structure was used to guide the docking calculations.
Protein
2HD6
Reference
BOS
,
BDBM11053
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM10892
2HD6-results_10892.mol2
4.4449
210
BDBM10893
2HD6-results_10893.mol2
4.3421
133
BDBM11052
2HD6-results_11052.mol2
6.8284
4975
BDBM11053
2HD6-results_11053.mol2
3.7329
16
BDBM11382
2HD6-results_11382.mol2
4.3724
29
BDBM16643
2HD6-results_16643.mol2
3.8597
246
BDBM16645
2HD6-results_16645.mol2
4.2761
232
BDBM16652
2HD6-results_16652.mol2
4.3673
37
BDBM16653
2HD6-results_16653.mol2
4.3800
17
BDBM35733
2HD6-results_35733.mol2
4.5699
107;9
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of BOS from the 2HD6 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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