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Congeneric ligands similar to D9H
Computationally docked structures of congeneric ligands similar to
BDBM50349850
. This Compound is an exact match to PDB HET ID
D9H
in crystal structure
3MMF
, and this crystal structure was used to guide the docking calculations.
Protein
3MMF
Reference
D9H
,
BDBM50349850
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM50167325
3MMF-results_50167325.mol2
4.3129
65
BDBM50167335
3MMF-results_50167335.mol2
4.7672
49
BDBM50167345
3MMF-results_50167345.mol2
5.5371
146
BDBM50167358
3MMF-results_50167358.mol2
5.3506
39
BDBM50167362
3MMF-results_50167362.mol2
4.1915
38
BDBM50349846
3MMF-results_50349846.mol2
5.6418
41
BDBM50349848
3MMF-results_50349848.mol2
5.0179
561
BDBM50349849
3MMF-results_50349849.mol2
4.7233
412
BDBM50349850
3MMF-results_50349850.mol2
5.3281
37
BDBM50349851
3MMF-results_50349851.mol2
5.9176
119
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of D9H from the 3MMF 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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