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Congeneric ligands similar to M8M
Computationally docked structures of congeneric ligands similar to
BDBM28421
. This Compound is an exact match to PDB HET ID
M8M
in crystal structure
3DZ5
, and this crystal structure was used to guide the docking calculations.
Protein
3DZ5
Reference
M8M
,
BDBM28421
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM28421
3DZ5-results_28421.mol2
11.3235
7
BDBM28428
3DZ5-results_28428.mol2
11.8034
5
BDBM28429
3DZ5-results_28429.mol2
11.1081
15
BDBM28430
3DZ5-results_28430.mol2
10.8847
18
BDBM28431
3DZ5-results_28431.mol2
10.5783
55
BDBM28432
3DZ5-results_28432.mol2
10.7854
400
BDBM28433
3DZ5-results_28433.mol2
10.5338
4000
BDBM28436
3DZ5-results_28436.mol2
10.7159
170
BDBM28438
3DZ5-results_28438.mol2
10.1499
31000
BDBM28443
3DZ5-results_28443.mol2
10.0623
88000
BDBM28448
3DZ5-results_28448.mol2
10.9427
70000
BDBM28449
3DZ5-results_28449.mol2
10.5838
420000
BDBM28452
3DZ5-results_28452.mol2
10.1732
600
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of M8M from the 3DZ5 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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