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Congeneric ligands similar to SMS
Computationally docked structures of congeneric ligands similar to
BDBM13057
. This Compound is an exact match to PDB HET ID
SMS
in crystal structure
1EOU
, and this crystal structure was used to guide the docking calculations.
Protein
1EOU
Reference
SMS
,
BDBM13057
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM10887
1EOU-results_10887.mol2
6.7313
170
290;14
BDBM13057
1EOU-results_13057.mol2
7.6454
38;12
10
BDBM50339442
1EOU-results_50339442.mol2
3.2630
129;11
BDBM50339447
1EOU-results_50339447.mol2
4.7925
66;11
BDBM50339449
1EOU-results_50339449.mol2
6.6871
11
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of SMS from the 1EOU 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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