Home
About
Info
Download
WebServices
Contact
Congeneric ligands similar to 665
Computationally docked structures of congeneric ligands similar to
BDBM15651
. This Compound is an exact match to PDB HET ID
665
in crystal structure
2H7L
, and this crystal structure was used to guide the docking calculations.
Protein
2H7L
Reference
665
,
BDBM15651
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM15647
2H7L-results_15647.mol2
3.4567
10660
BDBM15650
2H7L-results_15650.mol2
3.0424
>100000
BDBM15651
2H7L-results_15651.mol2
3.9579
890
BDBM15652
2H7L-results_15652.mol2
3.6675
28020
BDBM15653
2H7L-results_15653.mol2
5.1614
1350
BDBM15654
2H7L-results_15654.mol2
5.1801
>100000
BDBM15656
2H7L-results_15656.mol2
3.2393
14500
BDBM15660
2H7L-results_15660.mol2
6.7623
>75000
BDBM15670
2H7L-results_15670.mol2
4.2000
37410
BDBM15678
2H7L-results_15678.mol2
3.6766
850
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 665 from the 2H7L 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
.
Zoom = SHIFT + LEFT MOUSE BUTTON