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Congeneric ligands similar to CT9
Computationally docked structures of congeneric ligands similar to
BDBM11428
. This Compound is an exact match to PDB HET ID
CT9
in crystal structure
1Y91
, and this crystal structure was used to guide the docking calculations.
Protein
1Y91
Reference
CT9
,
BDBM11428
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM11428
1Y91-results_11428.mol2
11.1699
59
BDBM11429
1Y91-results_11429.mol2
11.5207
4
BDBM11430
1Y91-results_11430.mol2
9.0651
7
BDBM11431
1Y91-results_11431.mol2
9.3876
8
BDBM11432
1Y91-results_11432.mol2
8.6348
10
BDBM11433
1Y91-results_11433.mol2
10.6563
61
BDBM11434
1Y91-results_11434.mol2
9.6433
92
BDBM11435
1Y91-results_11435.mol2
10.9795
17
BDBM11436
1Y91-results_11436.mol2
11.1183
2100
BDBM11437
1Y91-results_11437.mol2
8.5309
1200
BDBM11439
1Y91-results_11439.mol2
9.0082
2
BDBM11441
1Y91-results_11441.mol2
9.9430
16
BDBM11449
1Y91-results_11449.mol2
7.3216
730
BDBM11452
1Y91-results_11452.mol2
8.3267
270
BDBM11453
1Y91-results_11453.mol2
8.2201
120
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of CT9 from the 1Y91 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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