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Congeneric ligands similar to Q4A
Computationally docked structures of congeneric ligands similar to
BDBM50300028
. This Compound is an exact match to PDB HET ID
Q4A
in crystal structure
3FPD
, and this crystal structure was used to guide the docking calculations.
Protein
3FPD
Reference
Q4A
,
BDBM50300028
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM50300028
3FPD-results_50300028.mol2
6.7805
700;34;27;38000
BDBM50300041
3FPD-results_50300041.mol2
9.9192
20;58;50;23
BDBM50323813
3FPD-results_50323813.mol2
11.5526
23;15
BDBM50353128
3FPD-results_50353128.mol2
10.2821
19;13
BDBM50396024
3FPD-results_50396024.mol2
9.8786
100
136
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of Q4A from the 3FPD 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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