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Congeneric ligands similar to 0O4
Computationally docked structures of congeneric ligands similar to
BDBM50385142
. This Compound is an exact match to PDB HET ID
0O4
in crystal structure
4EE0
, and this crystal structure was used to guide the docking calculations.
Protein
4EE0
Reference
0O4
,
BDBM50385142
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM50385142
4EE0-results_50385142.mol2
6.5278
2
BDBM50385143
4EE0-results_50385143.mol2
4.8179
274
BDBM50385144
4EE0-results_50385144.mol2
6.7382
8
BDBM50385145
4EE0-results_50385145.mol2
6.5121
662
BDBM50385146
4EE0-results_50385146.mol2
6.9521
1480
BDBM50385147
4EE0-results_50385147.mol2
8.7866
845
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 0O4 from the 4EE0 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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