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Congeneric ligands similar to MNY
Computationally docked structures of congeneric ligands similar to
BDBM11315
. This Compound is an exact match to PDB HET ID
MNY
in crystal structure
1M2R
, and this crystal structure was used to guide the docking calculations.
Protein
1M2R
Reference
MNY
,
BDBM11315
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM11313
1M2R-results_11313.mol2
3.4123
780
BDBM11315
1M2R-results_11315.mol2
6.0114
350
BDBM11316
1M2R-results_11316.mol2
3.6012
>40000
BDBM11318
1M2R-results_11318.mol2
4.2309
1850
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of MNY from the 1M2R 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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