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Congeneric ligands similar to HNA
Computationally docked structures of congeneric ligands similar to
BDBM11313
. This Compound is an exact match to PDB HET ID
HNA
in crystal structure
1M2P
, and this crystal structure was used to guide the docking calculations.
Protein
1M2P
Reference
HNA
,
BDBM11313
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM11313
1M2P-results_11313.mol2
3.8902
780
BDBM11315
1M2P-results_11315.mol2
4.5220
350
BDBM11316
1M2P-results_11316.mol2
4.9023
>40000
BDBM11318
1M2P-results_11318.mol2
5.5542
1850
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of HNA from the 1M2P 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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