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Congeneric ligands similar to J75
Computationally docked structures of congeneric ligands similar to
BDBM50329767
. This Compound is an exact match to PDB HET ID
J75
in crystal structure
3MHM
, and this crystal structure was used to guide the docking calculations.
Protein
3MHM
Reference
J75
,
BDBM50329767
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM50153976
3MHM-results_50153976.mol2
4.8450
15
BDBM50167329
3MHM-results_50167329.mol2
5.4100
14
BDBM50329761
3MHM-results_50329761.mol2
5.3392
170
BDBM50329764
3MHM-results_50329764.mol2
5.9025
24;43
BDBM50329766
3MHM-results_50329766.mol2
3.6595
170
BDBM50329767
3MHM-results_50329767.mol2
7.2425
100
BDBM50329768
3MHM-results_50329768.mol2
5.8768
16
BDBM50329770
3MHM-results_50329770.mol2
6.9654
50;56
BDBM50329771
3MHM-results_50329771.mol2
4.9731
70;150
BDBM50329772
3MHM-results_50329772.mol2
6.1959
200
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of J75 from the 3MHM 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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