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Congeneric ligands similar to C3P
Computationally docked structures of congeneric ligands similar to
BDBM50233301
. This Compound is an exact match to PDB HET ID
C3P
in crystal structure
3DJV
, and this crystal structure was used to guide the docking calculations.
Protein
3DJV
Reference
C3P
,
BDBM50233301
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM50233301
3DJV-results_50233301.mol2
5.7036
27900
BDBM50292722
3DJV-results_50292722.mol2
3.5331
63200
BDBM50292723
3DJV-results_50292723.mol2
1.4848
40800
BDBM50310540
3DJV-results_50310540.mol2
4.3192
1557900
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of C3P from the 3DJV 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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