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Congeneric ligands similar to PVB
Computationally docked structures of congeneric ligands similar to
BDBM7478
. This Compound is an exact match to PDB HET ID
PVB
in crystal structure
1CKP
, and this crystal structure was used to guide the docking calculations.
Protein
1CKP
Reference
PVB
,
BDBM7478
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM7478
1CKP-results_7478.mol2
9.9882
6
BDBM7533
1CKP-results_7533.mol2
9.2097
370;220;140;3490;72;193;110;43;0.70
BDBM27216
1CKP-results_27216.mol2
9.0850
70;30
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of PVB from the 1CKP 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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