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Congeneric ligands similar to SBC
Computationally docked structures of congeneric ligands similar to
BDBM7167
. This Compound is an exact match to PDB HET ID
SBC
in crystal structure
2BKZ
, and this crystal structure was used to guide the docking calculations.
Protein
2BKZ
Reference
SBC
,
BDBM7167
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM7167
2BKZ-results_7167.mol2
8.1322
0.30
BDBM7169
2BKZ-results_7169.mol2
9.3135
2
BDBM7171
2BKZ-results_7171.mol2
8.9533
10
BDBM7173
2BKZ-results_7173.mol2
10.8467
2
BDBM7175
2BKZ-results_7175.mol2
9.1204
150
BDBM7177
2BKZ-results_7177.mol2
8.1659
1
BDBM7181
2BKZ-results_7181.mol2
6.9699
14
BDBM7183
2BKZ-results_7183.mol2
7.4240
15
BDBM7185
2BKZ-results_7185.mol2
7.7740
9
BDBM7187
2BKZ-results_7187.mol2
7.2113
8
BDBM7189
2BKZ-results_7189.mol2
6.8507
36
BDBM7195
2BKZ-results_7195.mol2
7.2401
5
BDBM7200
2BKZ-results_7200.mol2
6.9436
9
BDBM7232
2BKZ-results_7232.mol2
11.8204
160
BDBM7234
2BKZ-results_7234.mol2
10.4496
200
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of SBC from the 2BKZ 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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