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Congeneric ligands similar to THM
Computationally docked structures of congeneric ligands similar to
BDBM1
. This Compound is an exact match to PDB HET ID
THM
in crystal structure
1W2G
, and this crystal structure was used to guide the docking calculations.
Protein
1W2G
Reference
THM
,
BDBM1
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM1
1W2G-results_1.mol2
8.6386
27000
BDBM50132292
1W2G-results_50132292.mol2
8.5998
1140000
BDBM50132298
1W2G-results_50132298.mol2
8.6152
97000
BDBM50132306
1W2G-results_50132306.mol2
8.3344
122000
BDBM50132307
1W2G-results_50132307.mol2
8.5249
90000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of THM from the 1W2G 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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