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Congeneric ligands similar to OSP
Computationally docked structures of congeneric ligands similar to
BDBM26999
. This Compound is an exact match to PDB HET ID
OSP
in crystal structure
2Q1Q
, and this crystal structure was used to guide the docking calculations.
Protein
2Q1Q
Reference
OSP
,
BDBM26999
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM10899
2Q1Q-results_10899.mol2
4.3482
119
BDBM16658
2Q1Q-results_16658.mol2
3.4817
49
BDBM26999
2Q1Q-results_26999.mol2
4.5361
9;7
BDBM50080643
2Q1Q-results_50080643.mol2
3.2067
8
BDBM50080699
2Q1Q-results_50080699.mol2
3.5594
12
BDBM50080700
2Q1Q-results_50080700.mol2
6.1433
8
BDBM50337746
2Q1Q-results_50337746.mol2
6.3855
1207
BDBM50337747
2Q1Q-results_50337747.mol2
6.1911
1165
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of OSP from the 2Q1Q 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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