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Congeneric ligands similar to JP3
Computationally docked structures of congeneric ligands similar to
BDBM50351572
. This Compound is an exact match to PDB HET ID
JP3
in crystal structure
3PX9
, and this crystal structure was used to guide the docking calculations.
Protein
3PX9
Reference
JP3
,
BDBM50351572
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM50351569
3PX9-results_50351569.mol2
10.5439
200000;230000
BDBM50351570
3PX9-results_50351570.mol2
6.2721
1600000
BDBM50351571
3PX9-results_50351571.mol2
7.5835
500000
BDBM50351572
3PX9-results_50351572.mol2
7.2588
380000
BDBM50351573
3PX9-results_50351573.mol2
7.3290
570000
BDBM50351574
3PX9-results_50351574.mol2
8.1485
200000
BDBM50351575
3PX9-results_50351575.mol2
6.3674
500000
BDBM50351576
3PX9-results_50351576.mol2
7.1454
700000
BDBM50351577
3PX9-results_50351577.mol2
6.7861
500000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of JP3 from the 3PX9 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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