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Congeneric ligands similar to O8M
Computationally docked structures of congeneric ligands similar to
BDBM28434
. This Compound is an exact match to PDB HET ID
O8M
in crystal structure
3DZ7
, and this crystal structure was used to guide the docking calculations.
Protein
3DZ7
Reference
O8M
,
BDBM28434
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM28421
3DZ7-results_28421.mol2
10.7660
7
BDBM28428
3DZ7-results_28428.mol2
9.8033
5
BDBM28429
3DZ7-results_28429.mol2
8.2746
15
BDBM28432
3DZ7-results_28432.mol2
10.1331
400
BDBM28433
3DZ7-results_28433.mol2
9.8460
4000
BDBM28435
3DZ7-results_28435.mol2
9.9606
7000
BDBM28436
3DZ7-results_28436.mol2
9.8112
170
BDBM28438
3DZ7-results_28438.mol2
10.4769
31000
BDBM28443
3DZ7-results_28443.mol2
9.1742
88000
BDBM28448
3DZ7-results_28448.mol2
10.8491
70000
BDBM28449
3DZ7-results_28449.mol2
10.4146
420000
BDBM28452
3DZ7-results_28452.mol2
8.2439
600
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of O8M from the 3DZ7 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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