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Congeneric ligands similar to LSA
Computationally docked structures of congeneric ligands similar to
BDBM29278
. This Compound is an exact match to PDB HET ID
LSA
in crystal structure
2Q38
, and this crystal structure was used to guide the docking calculations.
Protein
2Q38
Reference
LSA
,
BDBM29278
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM10871
2Q38-results_10871.mol2
5.7809
46;33;30;133;33000
BDBM10900
2Q38-results_10900.mol2
5.5640
104
BDBM12153
2Q38-results_12153.mol2
5.0891
338
BDBM12155
2Q38-results_12155.mol2
5.3510
92
BDBM16659
2Q38-results_16659.mol2
4.8517
40
BDBM29278
2Q38-results_29278.mol2
4.3681
5959;5950;6000
BDBM50247721
2Q38-results_50247721.mol2
5.0370
100
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of LSA from the 2Q38 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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