Home
About
Info
Download
WebServices
Contact
Congeneric ligands similar to TMJ
Computationally docked structures of congeneric ligands similar to
BDBM50061310
. This Compound is an exact match to PDB HET ID
TMJ
in crystal structure
2ONY
, and this crystal structure was used to guide the docking calculations.
Protein
2ONY
Reference
TMJ
,
BDBM50061310
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM13025
2ONY-results_13025.mol2
9.5428
63;39
BDBM50061310
2ONY-results_50061310.mol2
8.0637
210
BDBM50061313
2ONY-results_50061313.mol2
6.0457
20000
BDBM50151345
2ONY-results_50151345.mol2
7.9868
890000
BDBM50186668
2ONY-results_50186668.mol2
9.8333
900
BDBM50186675
2ONY-results_50186675.mol2
8.4493
15000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of TMJ from the 2ONY 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