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Congeneric ligands similar to 1BM
Computationally docked structures of congeneric ligands similar to
BDBM50195334
. This Compound is an exact match to PDB HET ID
1BM
in crystal structure
2HK5
, and this crystal structure was used to guide the docking calculations.
Protein
2HK5
Reference
1BM
,
BDBM50195334
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM50311930
2HK5-results_50311930.mol2
0.9143
378
BDBM50311939
2HK5-results_50311939.mol2
3.9276
69
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 1BM from the 2HK5 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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