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Congeneric ligands similar to A5T
Computationally docked structures of congeneric ligands similar to
BDBM50259465
. This Compound is an exact match to PDB HET ID
A5T
in crystal structure
3G70
, and this crystal structure was used to guide the docking calculations.
Protein
3G70
Reference
A5T
,
BDBM50259465
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM50259435
3G70-results_50259435.mol2
13.0349
699;8
BDBM50259436
3G70-results_50259436.mol2
12.8227
188;1
BDBM50259440
3G70-results_50259440.mol2
12.9605
229;2
BDBM50259441
3G70-results_50259441.mol2
13.6044
60;0.83
BDBM50259442
3G70-results_50259442.mol2
8.3234
257;1
BDBM50259443
3G70-results_50259443.mol2
12.4139
26;0.48
BDBM50259444
3G70-results_50259444.mol2
11.9967
50;0.28
BDBM50259445
3G70-results_50259445.mol2
12.5263
24;0.29
BDBM50259459
3G70-results_50259459.mol2
12.8525
0.55;56
BDBM50259465
3G70-results_50259465.mol2
12.2721
36;0.40
BDBM50259466
3G70-results_50259466.mol2
11.1219
0.80;88
BDBM50311799
3G70-results_50311799.mol2
7.4203
47;0.55
BDBM50311800
3G70-results_50311800.mol2
7.2612
113;1
BDBM50311803
3G70-results_50311803.mol2
10.3611
36;0.40
BDBM50311805
3G70-results_50311805.mol2
10.2604
1;54
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of A5T from the 3G70 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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