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Congeneric ligands similar to C1H
Computationally docked structures of congeneric ligands similar to
BDBM50344554
. This Compound is an exact match to PDB HET ID
C1H
in crystal structure
3NI5
, and this crystal structure was used to guide the docking calculations.
Protein
3NI5
Reference
C1H
,
BDBM50344554
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM50344554
3NI5-results_50344554.mol2
7.5153
28
BDBM50344555
3NI5-results_50344555.mol2
6.6142
33
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of C1H from the 3NI5 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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