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Congeneric ligands similar to A8M
Computationally docked structures of congeneric ligands similar to
BDBM28448
. This Compound is an exact match to PDB HET ID
A8M
in crystal structure
3DZ2
, and this crystal structure was used to guide the docking calculations.
Protein
3DZ2
Reference
A8M
,
BDBM28448
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM28421
3DZ2-results_28421.mol2
12.8907
7
BDBM28428
3DZ2-results_28428.mol2
11.5563
5
BDBM28429
3DZ2-results_28429.mol2
10.2487
15
BDBM28430
3DZ2-results_28430.mol2
10.7874
18
BDBM28432
3DZ2-results_28432.mol2
11.6866
400
BDBM28433
3DZ2-results_28433.mol2
11.4434
4000
BDBM28436
3DZ2-results_28436.mol2
11.5043
170
BDBM28438
3DZ2-results_28438.mol2
11.7928
31000
BDBM28441
3DZ2-results_28441.mol2
10.9869
500000
BDBM28443
3DZ2-results_28443.mol2
11.2380
88000
BDBM28448
3DZ2-results_28448.mol2
12.2710
70000
BDBM28449
3DZ2-results_28449.mol2
12.0855
420000
BDBM28452
3DZ2-results_28452.mol2
9.0382
600
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of A8M from the 3DZ2 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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