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Congeneric ligands similar to 468
Computationally docked structures of congeneric ligands similar to
BDBM15674
. This Compound is an exact match to PDB HET ID
468
in crystal structure
2H7P
, and this crystal structure was used to guide the docking calculations.
Protein
2H7P
Reference
468
,
BDBM15674
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM15653
2H7P-results_15653.mol2
4.9343
1350
BDBM15654
2H7P-results_15654.mol2
4.2052
>100000
BDBM15668
2H7P-results_15668.mol2
2.8313
56500
BDBM15669
2H7P-results_15669.mol2
2.4844
970
BDBM15671
2H7P-results_15671.mol2
6.6115
>100000
BDBM15674
2H7P-results_15674.mol2
3.7066
23120;23100
BDBM15677
2H7P-results_15677.mol2
2.1717
390
BDBM15682
2H7P-results_15682.mol2
3.7921
14830
BDBM15695
2H7P-results_15695.mol2
1.6518
3940
BDBM15698
2H7P-results_15698.mol2
2.5173
>100000
BDBM15700
2H7P-results_15700.mol2
2.1457
>100000
BDBM15701
2H7P-results_15701.mol2
2.2366
>100000
BDBM15702
2H7P-results_15702.mol2
3.0432
>100000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 468 from the 2H7P 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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