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Congeneric ligands similar to MNX
Computationally docked structures of congeneric ligands similar to
BDBM11314
. This Compound is an exact match to PDB HET ID
MNX
in crystal structure
1M2Q
, and this crystal structure was used to guide the docking calculations.
Protein
1M2Q
Reference
MNX
,
BDBM11314
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM11314
1M2Q-results_11314.mol2
4.7022
800
BDBM11317
1M2Q-results_11317.mol2
4.4353
>40000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of MNX from the 1M2Q 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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