Home
About
Info
Download
WebServices
Contact
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
2Q1B
, and this crystal structure was used to guide the docking calculations.
Protein
2Q1B
Reference
LSA
,
BDBM29278
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM10871
2Q1B-results_10871.mol2
4.6458
46;33;30;133;33000
BDBM10900
2Q1B-results_10900.mol2
5.7985
104
BDBM12153
2Q1B-results_12153.mol2
4.0209
338
BDBM12155
2Q1B-results_12155.mol2
3.0576
92
BDBM16659
2Q1B-results_16659.mol2
4.4886
40
BDBM29278
2Q1B-results_29278.mol2
4.2595
5959;5950;6000
BDBM50247721
2Q1B-results_50247721.mol2
5.2040
100
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of LSA from the 2Q1B 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
.
Zoom = SHIFT + LEFT MOUSE BUTTON