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Congeneric ligands similar to M08
Computationally docked structures of congeneric ligands similar to
BDBM34108
. This Compound is an exact match to PDB HET ID
M08
in crystal structure
2QRH
, and this crystal structure was used to guide the docking calculations.
Protein
2QRH
Reference
M08
,
BDBM34108
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM34106
2QRH-results_34106.mol2
12.4239
6600
BDBM34107
2QRH-results_34107.mol2
12.7639
7900
BDBM34108
2QRH-results_34108.mol2
11.9771
19600
BDBM34109
2QRH-results_34109.mol2
11.1778
92500
BDBM34110
2QRH-results_34110.mol2
12.9409
630
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of M08 from the 2QRH 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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