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Congeneric ligands similar to A6T
Computationally docked structures of congeneric ligands similar to
BDBM50259466
. This Compound is an exact match to PDB HET ID
A6T
in crystal structure
3G72
, and this crystal structure was used to guide the docking calculations.
Protein
3G72
Reference
A6T
,
BDBM50259466
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM50259435
3G72-results_50259435.mol2
14.0844
699;8
BDBM50259436
3G72-results_50259436.mol2
14.7859
188;1
BDBM50259440
3G72-results_50259440.mol2
12.9513
229;2
BDBM50259442
3G72-results_50259442.mol2
13.4203
257;1
BDBM50259443
3G72-results_50259443.mol2
13.8366
26;0.48
BDBM50259444
3G72-results_50259444.mol2
13.3144
50;0.28
BDBM50259445
3G72-results_50259445.mol2
13.6259
24;0.29
BDBM50259459
3G72-results_50259459.mol2
14.4464
0.55;56
BDBM50259466
3G72-results_50259466.mol2
14.7333
0.80;88
BDBM50311799
3G72-results_50311799.mol2
11.5753
47;0.55
BDBM50311800
3G72-results_50311800.mol2
10.9466
113;1
BDBM50311803
3G72-results_50311803.mol2
13.4225
36;0.40
BDBM50311805
3G72-results_50311805.mol2
14.6214
1;54
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of A6T from the 3G72 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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