Home
About
Info
Download
WebServices
Contact
Congeneric ligands similar to 696
Computationally docked structures of congeneric ligands similar to
BDBM14142
. This Compound is an exact match to PDB HET ID
696
in crystal structure
1O5A
, and this crystal structure was used to guide the docking calculations.
Protein
1O5A
Reference
696
,
BDBM14142
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM14142
1O5A-results_14142.mol2
7.8885
380
BDBM14150
1O5A-results_14150.mol2
7.9058
1600
BDBM14152
1O5A-results_14152.mol2
8.1794
2400
BDBM14333
1O5A-results_14333.mol2
7.4044
39000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 696 from the 1O5A 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