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Congeneric ligands similar to TDI
Computationally docked structures of congeneric ligands similar to
BDBM22113
. This Compound is an exact match to PDB HET ID
TDI
in crystal structure
1Y6Q
, and this crystal structure was used to guide the docking calculations.
Protein
1Y6Q
Reference
TDI
,
BDBM22113
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM22110
1Y6Q-results_22110.mol2
12.9996
0.84
BDBM22112
1Y6Q-results_22112.mol2
11.7809
0.45
BDBM22113
1Y6Q-results_22113.mol2
14.5993
0.07
0.00
BDBM36435
1Y6Q-results_36435.mol2
14.4655
0.07
0.00
BDBM36436
1Y6Q-results_36436.mol2
16.3008
0.21
BDBM36494
1Y6Q-results_36494.mol2
12.5304
0.03
BDBM36495
1Y6Q-results_36495.mol2
14.2242
0.01
BDBM36496
1Y6Q-results_36496.mol2
11.8108
0.00
BDBM36497
1Y6Q-results_36497.mol2
16.1733
0.00
BDBM36498
1Y6Q-results_36498.mol2
15.2355
0.00
BDBM50170093
1Y6Q-results_50170093.mol2
13.2341
0.08
BDBM50183258
1Y6Q-results_50183258.mol2
14.4629
2
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of TDI from the 1Y6Q 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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