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Congeneric ligands similar to WTC
Computationally docked structures of congeneric ligands similar to
BDBM50300099
. This Compound is an exact match to PDB HET ID
WTC
in crystal structure
3JSI
, and this crystal structure was used to guide the docking calculations.
Protein
3JSI
Reference
WTC
,
BDBM50300099
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM50300099
3JSI-results_50300099.mol2
7.8578
2;0.80
BDBM50300100
3JSI-results_50300100.mol2
7.5837
150
BDBM50300101
3JSI-results_50300101.mol2
7.8666
66
BDBM50300102
3JSI-results_50300102.mol2
7.7269
63
BDBM50300103
3JSI-results_50300103.mol2
9.2290
40
BDBM50300104
3JSI-results_50300104.mol2
8.6648
200
BDBM50300105
3JSI-results_50300105.mol2
9.2952
29
BDBM50300106
3JSI-results_50300106.mol2
8.8613
16
BDBM50300107
3JSI-results_50300107.mol2
8.7380
11
BDBM50300108
3JSI-results_50300108.mol2
8.6852
15
BDBM50300109
3JSI-results_50300109.mol2
8.6387
11
BDBM50300110
3JSI-results_50300110.mol2
8.0759
11
BDBM50300111
3JSI-results_50300111.mol2
7.8671
12
BDBM50300112
3JSI-results_50300112.mol2
8.1969
2
BDBM50300113
3JSI-results_50300113.mol2
8.5251
2
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of WTC from the 3JSI 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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