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Congeneric ligands similar to DT5
Computationally docked structures of congeneric ligands similar to
BDBM11448
. This Compound is an exact match to PDB HET ID
DT5
in crystal structure
2C6T
, and this crystal structure was used to guide the docking calculations.
Protein
2C6T
Reference
DT5
,
BDBM11448
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM5544
2C6T-results_5544.mol2
7.8909
5;8
BDBM5590
2C6T-results_5590.mol2
8.6046
2900
BDBM5595
2C6T-results_5595.mol2
8.3632
1
BDBM11435
2C6T-results_11435.mol2
10.8429
17
BDBM11437
2C6T-results_11437.mol2
7.9330
1200
BDBM11438
2C6T-results_11438.mol2
8.7107
1200
BDBM11447
2C6T-results_11447.mol2
8.3875
11000
BDBM11448
2C6T-results_11448.mol2
8.9104
350
BDBM11449
2C6T-results_11449.mol2
8.7723
730
BDBM11450
2C6T-results_11450.mol2
8.2453
7400
BDBM11451
2C6T-results_11451.mol2
7.5910
400
BDBM11452
2C6T-results_11452.mol2
9.3095
270
BDBM11453
2C6T-results_11453.mol2
9.6219
120
BDBM11454
2C6T-results_11454.mol2
9.6109
250
BDBM11455
2C6T-results_11455.mol2
9.8940
260
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of DT5 from the 2C6T 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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