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Congeneric ligands similar to MBP
Computationally docked structures of congeneric ligands similar to
BDBM5482
. This Compound is an exact match to PDB HET ID
MBP
in crystal structure
1GZ8
, and this crystal structure was used to guide the docking calculations.
Protein
1GZ8
Reference
MBP
,
BDBM5482
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM5461
1GZ8-results_5461.mol2
7.9055
67000
BDBM5462
1GZ8-results_5462.mol2
8.3268
48000
BDBM5463
1GZ8-results_5463.mol2
8.4534
49000
BDBM5464
1GZ8-results_5464.mol2
8.5988
>100000
BDBM5467
1GZ8-results_5467.mol2
7.9866
42000
BDBM5468
1GZ8-results_5468.mol2
8.1576
15000
BDBM5469
1GZ8-results_5469.mol2
9.1046
26000
BDBM5473
1GZ8-results_5473.mol2
8.4268
47000
BDBM5477
1GZ8-results_5477.mol2
8.0957
21000
BDBM5478
1GZ8-results_5478.mol2
8.6952
16000
BDBM5483
1GZ8-results_5483.mol2
8.3754
21000
BDBM5485
1GZ8-results_5485.mol2
8.5474
12000
17000
BDBM5490
1GZ8-results_5490.mol2
8.8608
44000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of MBP from the 1GZ8 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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