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Congeneric ligands similar to TXF
Computationally docked structures of congeneric ligands similar to
BDBM22435
. This Compound is an exact match to PDB HET ID
TXF
in crystal structure
2EWP
, and this crystal structure was used to guide the docking calculations.
Protein
2EWP
Reference
TXF
,
BDBM22435
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM20608
2EWP-results_20608.mol2
11.2921
10;1350;600
BDBM22423
2EWP-results_22423.mol2
10.7842
13
BDBM22424
2EWP-results_22424.mol2
11.5417
130
BDBM22425
2EWP-results_22425.mol2
11.4969
1300
BDBM22426
2EWP-results_22426.mol2
11.9486
200
BDBM22428
2EWP-results_22428.mol2
12.9750
160
BDBM22429
2EWP-results_22429.mol2
11.2630
1000
BDBM22435
2EWP-results_22435.mol2
13.1701
79;110;77;2700;107
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of TXF from the 2EWP 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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