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Congeneric ligands similar to FTS
Computationally docked structures of congeneric ligands similar to
BDBM13028
. This Compound is an exact match to PDB HET ID
FTS
in crystal structure
2G71
, and this crystal structure was used to guide the docking calculations.
Protein
2G71
Reference
FTS
,
BDBM13028
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM50151331
2G71-results_50151331.mol2
8.4535
66000
BDBM50151332
2G71-results_50151332.mol2
9.9886
9200
BDBM50151333
2G71-results_50151333.mol2
7.0615
11000
BDBM50151344
2G71-results_50151344.mol2
10.0625
3400
BDBM50163107
2G71-results_50163107.mol2
10.6566
790
BDBM50163108
2G71-results_50163108.mol2
10.0592
99
BDBM50186679
2G71-results_50186679.mol2
10.7429
2100
BDBM50186680
2G71-results_50186680.mol2
8.8082
3200
BDBM50240934
2G71-results_50240934.mol2
11.1642
28
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of FTS from the 2G71 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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