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Congeneric ligands similar to N8M
Computationally docked structures of congeneric ligands similar to
BDBM28452
. This Compound is an exact match to PDB HET ID
N8M
in crystal structure
3H0W
, and this crystal structure was used to guide the docking calculations.
Protein
3H0W
Reference
N8M
,
BDBM28452
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM28421
3H0W-results_28421.mol2
10.1369
7
BDBM28428
3H0W-results_28428.mol2
10.5106
5
BDBM28429
3H0W-results_28429.mol2
9.7091
15
BDBM28432
3H0W-results_28432.mol2
9.8690
400
BDBM28433
3H0W-results_28433.mol2
9.3111
4000
BDBM28436
3H0W-results_28436.mol2
9.6961
170
BDBM28438
3H0W-results_28438.mol2
10.0864
31000
BDBM28443
3H0W-results_28443.mol2
9.6931
88000
BDBM28448
3H0W-results_28448.mol2
11.1933
70000
BDBM28449
3H0W-results_28449.mol2
11.7760
420000
BDBM28452
3H0W-results_28452.mol2
8.7599
600
BDBM28453
3H0W-results_28453.mol2
7.9479
9000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of N8M from the 3H0W 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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